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MgCu6(OF5)2

P1

triclinic

MgCu6(OF5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one F(1), one F(10), one F(2), one F(3), one F(5), and one F(7) atom to form MgF6 octahedra that share a cornercorner with one Cu(6)F6 octahedra, a cornercorner with one Cu(5)O2F3 square pyramid, an edgeedge with one Cu(3)OF5 octahedra, and a faceface with one Cu(6)F6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted see-saw-like geometry to one O(1), one F(2), one F(3), and one F(6) atom. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one F(10), one F(3), one F(4), and one F(5) atom. In the third Cu site, Cu(3) is bonded to one O(2), one F(1), one F(4), one F(6), one F(7), and one F(8) atom to form distorted CuOF5 octahedra that share corners with three equivalent Cu(6)F6 octahedra, an edgeedge with one Mg(1)F6 octahedra, and an edgeedge with one Cu(5)O2F3 square pyramid. The corner-sharing octahedral tilt angles range from 43-64°. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to one O(2), one F(6), one F(8), and one F(9) atom. In the fifth Cu site, Cu(5) is bonded to one O(1), one O(2), one F(3), one F(8), and one F(9) atom to form distorted CuO2F3 square pyramids that share a cornercorner with one Mg(1)F6 octahedra, a cornercorner with one Cu(6)F6 octahedra, and an edgeedge with one Cu(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 70-78°. In the sixth Cu site, Cu(6) is bonded to one F(1), one F(10), one F(2), one F(4), one F(7), and one F(9) atom to form distorted CuF6 octahedra that share a cornercorner with one Mg(1)F6 octahedra, corners with three equivalent Cu(3)OF5 octahedra, a cornercorner with one Cu(5)O2F3 square pyramid, and a faceface with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-64°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(5) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1), one Cu(3), and one Cu(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(1), and one Cu(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(5) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one Cu(6) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Mg(1) and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(3), and one Cu(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(3), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one Cu(5) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(2), and one Cu(6) atom.

MgCu6(OF5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one F(1), one F(10), one F(2), one F(3), one F(5), and one F(7) atom to form MgF6 octahedra that share a cornercorner with one Cu(6)F6 octahedra, a cornercorner with one Cu(5)O2F3 square pyramid, an edgeedge with one Cu(3)OF5 octahedra, and a faceface with one Cu(6)F6 octahedra. The corner-sharing octahedral tilt angles are 57°. The Mg(1)-F(1) bond length is 1.99 Å. The Mg(1)-F(10) bond length is 2.00 Å. The Mg(1)-F(2) bond length is 2.01 Å. The Mg(1)-F(3) bond length is 1.97 Å. The Mg(1)-F(5) bond length is 1.97 Å. The Mg(1)-F(7) bond length is 2.04 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted see-saw-like geometry to one O(1), one F(2), one F(3), and one F(6) atom. The Cu(1)-O(1) bond length is 1.82 Å. The Cu(1)-F(2) bond length is 2.02 Å. The Cu(1)-F(3) bond length is 2.03 Å. The Cu(1)-F(6) bond length is 2.04 Å. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one F(10), one F(3), one F(4), and one F(5) atom. The Cu(2)-O(1) bond length is 1.86 Å. The Cu(2)-F(10) bond length is 1.93 Å. The Cu(2)-F(3) bond length is 2.42 Å. The Cu(2)-F(4) bond length is 1.93 Å. The Cu(2)-F(5) bond length is 1.91 Å. In the third Cu site, Cu(3) is bonded to one O(2), one F(1), one F(4), one F(6), one F(7), and one F(8) atom to form distorted CuOF5 octahedra that share corners with three equivalent Cu(6)F6 octahedra, an edgeedge with one Mg(1)F6 octahedra, and an edgeedge with one Cu(5)O2F3 square pyramid. The corner-sharing octahedral tilt angles range from 43-64°. The Cu(3)-O(2) bond length is 1.87 Å. The Cu(3)-F(1) bond length is 2.04 Å. The Cu(3)-F(4) bond length is 2.40 Å. The Cu(3)-F(6) bond length is 2.00 Å. The Cu(3)-F(7) bond length is 2.02 Å. The Cu(3)-F(8) bond length is 2.41 Å. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to one O(2), one F(6), one F(8), and one F(9) atom. The Cu(4)-O(2) bond length is 1.87 Å. The Cu(4)-F(6) bond length is 1.98 Å. The Cu(4)-F(8) bond length is 1.93 Å. The Cu(4)-F(9) bond length is 1.95 Å. In the fifth Cu site, Cu(5) is bonded to one O(1), one O(2), one F(3), one F(8), and one F(9) atom to form distorted CuO2F3 square pyramids that share a cornercorner with one Mg(1)F6 octahedra, a cornercorner with one Cu(6)F6 octahedra, and an edgeedge with one Cu(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 70-78°. The Cu(5)-O(1) bond length is 1.84 Å. The Cu(5)-O(2) bond length is 1.86 Å. The Cu(5)-F(3) bond length is 2.27 Å. The Cu(5)-F(8) bond length is 2.03 Å. The Cu(5)-F(9) bond length is 2.36 Å. In the sixth Cu site, Cu(6) is bonded to one F(1), one F(10), one F(2), one F(4), one F(7), and one F(9) atom to form distorted CuF6 octahedra that share a cornercorner with one Mg(1)F6 octahedra, corners with three equivalent Cu(3)OF5 octahedra, a cornercorner with one Cu(5)O2F3 square pyramid, and a faceface with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-64°. The Cu(6)-F(1) bond length is 2.16 Å. The Cu(6)-F(10) bond length is 2.40 Å. The Cu(6)-F(2) bond length is 2.15 Å. The Cu(6)-F(4) bond length is 1.91 Å. The Cu(6)-F(7) bond length is 2.00 Å. The Cu(6)-F(9) bond length is 1.97 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(5) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1), one Cu(3), and one Cu(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(1), and one Cu(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(5) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one Cu(6) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Mg(1) and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(3), and one Cu(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(3), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one Cu(5) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(2), and one Cu(6) atom.

[CIF] data_MgCu6(OF5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.215 _cell_length_b 6.016 _cell_length_c 5.557 _cell_angle_alpha 68.001 _cell_angle_beta 109.862 _cell_angle_gamma 109.760 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCu6(OF5)2 _chemical_formula_sum 'Mg1 Cu6 O2 F10' _cell_volume 232.422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.836 0.807 0.354 1.0 Cu Cu1 1 0.606 0.599 0.759 1.0 Cu Cu2 1 0.809 0.306 0.316 1.0 Cu Cu3 1 0.194 0.676 0.674 1.0 Cu Cu4 1 0.335 0.391 0.298 1.0 Cu Cu5 1 0.470 0.003 0.001 1.0 Cu Cu6 1 0.029 0.009 0.954 1.0 O O7 1 0.634 0.301 0.998 1.0 O O8 1 0.345 0.679 0.011 1.0 F F9 1 0.993 0.770 0.722 1.0 F F10 1 0.752 0.851 0.958 1.0 F F11 1 0.641 0.880 0.422 1.0 F F12 1 0.986 0.288 0.653 1.0 F F13 1 0.691 0.465 0.424 1.0 F F14 1 0.345 0.560 0.551 1.0 F F15 1 0.041 0.733 0.295 1.0 F F16 1 0.352 0.103 0.604 1.0 F F17 1 0.280 0.176 0.077 1.0 F F18 1 0.954 0.165 0.230 1.0 [/CIF]

MgTb4Al2(FeO6)2

P1

triclinic

MgTb4Al2(FeO6)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted MgO6 octahedra that share corners with two equivalent Tb(2)O7 pentagonal bipyramids, a cornercorner with one Fe(2)O5 square pyramid, a cornercorner with one Al(2)O6 square pyramid, corners with two equivalent Al(1)O5 trigonal bipyramids, an edgeedge with one Fe(2)O5 square pyramid, and a faceface with one Al(2)O6 square pyramid. There are four inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. In the second Tb site, Tb(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent Mg(1)O6 octahedra, a cornercorner with one Fe(2)O5 square pyramid, edges with two equivalent Al(2)O6 square pyramids, and an edgeedge with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-34°. In the third Tb site, Tb(3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom. In the fourth Tb site, Tb(4) is bonded in a 6-coordinate geometry to one O(10), one O(3), one O(4), one O(5), one O(7), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(12), one O(4), one O(5), and one O(8) atom. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(3), one O(4), and one O(8) atom to form distorted FeO5 square pyramids that share a cornercorner with one Mg(1)O6 octahedra, a cornercorner with one Tb(2)O7 pentagonal bipyramid, corners with two equivalent Al(1)O5 trigonal bipyramids, an edgeedge with one Mg(1)O6 octahedra, and an edgeedge with one Al(2)O6 square pyramid. The corner-sharing octahedral tilt angles are 30°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(2), one O(4), one O(6), and one O(7) atom to form AlO5 trigonal bipyramids that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(2)O5 square pyramids, and an edgeedge with one Tb(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 47-50°. In the second Al site, Al(2) is bonded to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom to form distorted AlO6 square pyramids that share a cornercorner with one Mg(1)O6 octahedra, edges with two equivalent Tb(2)O7 pentagonal bipyramids, an edgeedge with one Fe(2)O5 square pyramid, and a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Tb(1), one Tb(2), one Tb(3), and one Al(2) atom. In the second O site, O(2) is bonded to one Tb(1), one Tb(2), one Tb(3), and one Al(1) atom to form OTb3Al trigonal pyramids that share corners with two equivalent O(5)Tb3AlFe trigonal bipyramids and edges with two equivalent O(6)Tb3Al trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Tb(3), one Tb(4), one Fe(2), and one Al(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), one Tb(4), one Fe(1), one Fe(2), and one Al(1) atom. In the fifth O site, O(5) is bonded to one Tb(1), one Tb(2), one Tb(4), one Fe(1), and one Al(2) atom to form distorted corner-sharing OTb3AlFe trigonal bipyramids. In the sixth O site, O(6) is bonded to one Tb(1), one Tb(2), one Tb(3), and one Al(1) atom to form distorted OTb3Al trigonal pyramids that share corners with two equivalent O(5)Tb3AlFe trigonal bipyramids and edges with two equivalent O(2)Tb3Al trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Tb(3), one Tb(4), and one Al(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Al(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Mg(1), one Tb(2), one Tb(4), and one Al(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Tb(3), one Tb(4), one Fe(2), and one Al(1) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Tb(1), one Tb(2), one Tb(3), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Mg(1), one Tb(1), one Tb(2), one Fe(1), and one Al(2) atom.

MgTb4Al2(FeO6)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted MgO6 octahedra that share corners with two equivalent Tb(2)O7 pentagonal bipyramids, a cornercorner with one Fe(2)O5 square pyramid, a cornercorner with one Al(2)O6 square pyramid, corners with two equivalent Al(1)O5 trigonal bipyramids, an edgeedge with one Fe(2)O5 square pyramid, and a faceface with one Al(2)O6 square pyramid. The Mg(1)-O(12) bond length is 2.21 Å. The Mg(1)-O(3) bond length is 2.05 Å. The Mg(1)-O(4) bond length is 2.25 Å. The Mg(1)-O(7) bond length is 2.34 Å. The Mg(1)-O(8) bond length is 2.10 Å. The Mg(1)-O(9) bond length is 2.04 Å. There are four inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. The Tb(1)-O(1) bond length is 2.36 Å. The Tb(1)-O(11) bond length is 2.21 Å. The Tb(1)-O(12) bond length is 2.32 Å. The Tb(1)-O(2) bond length is 2.24 Å. The Tb(1)-O(5) bond length is 2.48 Å. The Tb(1)-O(6) bond length is 2.36 Å. In the second Tb site, Tb(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent Mg(1)O6 octahedra, a cornercorner with one Fe(2)O5 square pyramid, edges with two equivalent Al(2)O6 square pyramids, and an edgeedge with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-34°. The Tb(2)-O(1) bond length is 2.39 Å. The Tb(2)-O(11) bond length is 2.37 Å. The Tb(2)-O(12) bond length is 2.47 Å. The Tb(2)-O(2) bond length is 2.32 Å. The Tb(2)-O(5) bond length is 2.34 Å. The Tb(2)-O(6) bond length is 2.43 Å. The Tb(2)-O(9) bond length is 2.30 Å. In the third Tb site, Tb(3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom. The Tb(3)-O(1) bond length is 2.31 Å. The Tb(3)-O(10) bond length is 2.42 Å. The Tb(3)-O(11) bond length is 2.26 Å. The Tb(3)-O(2) bond length is 2.31 Å. The Tb(3)-O(3) bond length is 2.79 Å. The Tb(3)-O(6) bond length is 2.25 Å. The Tb(3)-O(7) bond length is 2.30 Å. In the fourth Tb site, Tb(4) is bonded in a 6-coordinate geometry to one O(10), one O(3), one O(4), one O(5), one O(7), and one O(9) atom. The Tb(4)-O(10) bond length is 2.33 Å. The Tb(4)-O(3) bond length is 2.23 Å. The Tb(4)-O(4) bond length is 2.54 Å. The Tb(4)-O(5) bond length is 2.45 Å. The Tb(4)-O(7) bond length is 2.28 Å. The Tb(4)-O(9) bond length is 2.26 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(12), one O(4), one O(5), and one O(8) atom. The Fe(1)-O(12) bond length is 1.96 Å. The Fe(1)-O(4) bond length is 2.16 Å. The Fe(1)-O(5) bond length is 2.25 Å. The Fe(1)-O(8) bond length is 1.97 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(3), one O(4), and one O(8) atom to form distorted FeO5 square pyramids that share a cornercorner with one Mg(1)O6 octahedra, a cornercorner with one Tb(2)O7 pentagonal bipyramid, corners with two equivalent Al(1)O5 trigonal bipyramids, an edgeedge with one Mg(1)O6 octahedra, and an edgeedge with one Al(2)O6 square pyramid. The corner-sharing octahedral tilt angles are 30°. The Fe(2)-O(10) bond length is 1.96 Å. The Fe(2)-O(11) bond length is 2.47 Å. The Fe(2)-O(3) bond length is 2.11 Å. The Fe(2)-O(4) bond length is 1.98 Å. The Fe(2)-O(8) bond length is 2.30 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(2), one O(4), one O(6), and one O(7) atom to form AlO5 trigonal bipyramids that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(2)O5 square pyramids, and an edgeedge with one Tb(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 47-50°. The Al(1)-O(10) bond length is 1.88 Å. The Al(1)-O(2) bond length is 1.92 Å. The Al(1)-O(4) bond length is 1.93 Å. The Al(1)-O(6) bond length is 1.86 Å. The Al(1)-O(7) bond length is 1.88 Å. In the second Al site, Al(2) is bonded to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom to form distorted AlO6 square pyramids that share a cornercorner with one Mg(1)O6 octahedra, edges with two equivalent Tb(2)O7 pentagonal bipyramids, an edgeedge with one Fe(2)O5 square pyramid, and a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. The Al(2)-O(1) bond length is 1.88 Å. The Al(2)-O(12) bond length is 2.55 Å. The Al(2)-O(3) bond length is 2.04 Å. The Al(2)-O(5) bond length is 1.90 Å. The Al(2)-O(8) bond length is 1.86 Å. The Al(2)-O(9) bond length is 1.88 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Tb(1), one Tb(2), one Tb(3), and one Al(2) atom. In the second O site, O(2) is bonded to one Tb(1), one Tb(2), one Tb(3), and one Al(1) atom to form OTb3Al trigonal pyramids that share corners with two equivalent O(5)Tb3AlFe trigonal bipyramids and edges with two equivalent O(6)Tb3Al trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Tb(3), one Tb(4), one Fe(2), and one Al(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), one Tb(4), one Fe(1), one Fe(2), and one Al(1) atom. In the fifth O site, O(5) is bonded to one Tb(1), one Tb(2), one Tb(4), one Fe(1), and one Al(2) atom to form distorted corner-sharing OTb3AlFe trigonal bipyramids. In the sixth O site, O(6) is bonded to one Tb(1), one Tb(2), one Tb(3), and one Al(1) atom to form distorted OTb3Al trigonal pyramids that share corners with two equivalent O(5)Tb3AlFe trigonal bipyramids and edges with two equivalent O(2)Tb3Al trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Tb(3), one Tb(4), and one Al(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Al(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Mg(1), one Tb(2), one Tb(4), and one Al(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Tb(3), one Tb(4), one Fe(2), and one Al(1) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Tb(1), one Tb(2), one Tb(3), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Mg(1), one Tb(1), one Tb(2), one Fe(1), and one Al(2) atom.

[CIF] data_Tb4MgAl2(FeO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.406 _cell_length_b 5.867 _cell_length_c 8.216 _cell_angle_alpha 94.573 _cell_angle_beta 85.011 _cell_angle_gamma 95.167 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb4MgAl2(FeO6)2 _chemical_formula_sum 'Tb4 Mg1 Al2 Fe2 O12' _cell_volume 257.849 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.570 0.564 0.255 1.0 Tb Tb1 1 0.977 0.074 0.221 1.0 Tb Tb2 1 0.448 0.071 0.471 1.0 Tb Tb3 1 0.001 0.934 0.785 1.0 Mg Mg4 1 0.490 0.320 0.857 1.0 Al Al5 1 0.033 0.444 0.543 1.0 Al Al6 1 0.472 0.910 0.004 1.0 Fe Fe7 1 0.986 0.492 0.951 1.0 Fe Fe8 1 0.527 0.675 0.658 1.0 O O9 1 0.350 0.886 0.224 1.0 O O10 1 0.244 0.341 0.356 1.0 O O11 1 0.603 0.003 0.776 1.0 O O12 1 0.809 0.527 0.730 1.0 O O13 1 0.782 0.802 0.039 1.0 O O14 1 0.768 0.336 0.420 1.0 O O15 1 0.188 0.251 0.668 1.0 O O16 1 0.329 0.633 0.914 1.0 O O17 1 0.229 0.114 0.983 1.0 O O18 1 0.214 0.731 0.571 1.0 O O19 1 0.757 0.836 0.414 1.0 O O20 1 0.723 0.292 0.062 1.0 [/CIF]

Pm(Mg4Al3)4

I-43m

cubic

Pm(Mg4Al3)4 crystallizes in the cubic I-43m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to one Mg(2), six equivalent Mg(1), and five equivalent Al(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to three equivalent Mg(1), one Pm(1), and six equivalent Al(1) atoms. Pm(1) is bonded in a 16-coordinate geometry to four equivalent Mg(2) and twelve equivalent Al(1) atoms. Al(1) is bonded in a 11-coordinate geometry to two equivalent Mg(2), five equivalent Mg(1), one Pm(1), and three equivalent Al(1) atoms.

Pm(Mg4Al3)4 crystallizes in the cubic I-43m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to one Mg(2), six equivalent Mg(1), and five equivalent Al(1) atoms. The Mg(1)-Mg(2) bond length is 3.02 Å. There are two shorter (3.10 Å) and four longer (3.17 Å) Mg(1)-Mg(1) bond lengths. There are a spread of Mg(1)-Al(1) bond distances ranging from 2.85-3.17 Å. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to three equivalent Mg(1), one Pm(1), and six equivalent Al(1) atoms. The Mg(2)-Pm(1) bond length is 3.30 Å. All Mg(2)-Al(1) bond lengths are 3.20 Å. Pm(1) is bonded in a 16-coordinate geometry to four equivalent Mg(2) and twelve equivalent Al(1) atoms. All Pm(1)-Al(1) bond lengths are 3.25 Å. Al(1) is bonded in a 11-coordinate geometry to two equivalent Mg(2), five equivalent Mg(1), one Pm(1), and three equivalent Al(1) atoms. There is one shorter (2.74 Å) and two longer (2.80 Å) Al(1)-Al(1) bond lengths.

[CIF] data_Pm(Mg4Al3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.154 _cell_length_b 9.154 _cell_length_c 9.154 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pm(Mg4Al3)4 _chemical_formula_sum 'Pm1 Mg16 Al12' _cell_volume 590.406 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pm Pm0 1 0.000 0.000 0.000 1.0 Mg Mg1 1 0.717 0.319 0.319 1.0 Mg Mg2 1 0.283 0.603 0.603 1.0 Mg Mg3 1 0.361 0.361 0.361 1.0 Mg Mg4 1 0.639 0.000 0.000 1.0 Mg Mg5 1 0.000 0.681 0.397 1.0 Mg Mg6 1 0.397 0.000 0.681 1.0 Mg Mg7 1 0.603 0.603 0.283 1.0 Mg Mg8 1 0.000 0.000 0.639 1.0 Mg Mg9 1 0.681 0.397 0.000 1.0 Mg Mg10 1 0.319 0.717 0.319 1.0 Mg Mg11 1 0.319 0.319 0.717 1.0 Mg Mg12 1 0.681 0.000 0.397 1.0 Mg Mg13 1 0.000 0.639 0.000 1.0 Mg Mg14 1 0.397 0.681 0.000 1.0 Mg Mg15 1 0.603 0.283 0.603 1.0 Mg Mg16 1 0.000 0.397 0.681 1.0 Al Al17 1 0.183 0.813 0.813 1.0 Al Al18 1 0.817 0.630 0.630 1.0 Al Al19 1 0.000 0.370 0.187 1.0 Al Al20 1 0.370 0.187 0.000 1.0 Al Al21 1 0.630 0.817 0.630 1.0 Al Al22 1 0.187 0.370 0.000 1.0 Al Al23 1 0.813 0.183 0.813 1.0 Al Al24 1 0.813 0.813 0.183 1.0 Al Al25 1 0.187 0.000 0.370 1.0 Al Al26 1 0.630 0.630 0.817 1.0 Al Al27 1 0.370 0.000 0.187 1.0 Al Al28 1 0.000 0.187 0.370 1.0 [/CIF]

Ba(PtGe3)4

Im-3

cubic

Ba(PtGe3)4 crystallizes in the cubic Im-3 space group. Ba(1) is bonded to twelve equivalent Ge(1) atoms to form BaGe12 cuboctahedra that share faces with eight equivalent Pt(1)Ge6 octahedra. Pt(1) is bonded to six equivalent Ge(1) atoms to form distorted PtGe6 octahedra that share corners with six equivalent Pt(1)Ge6 octahedra and faces with two equivalent Ba(1)Ge12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. Ge(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Pt(1), and two equivalent Ge(1) atoms.

Ba(PtGe3)4 crystallizes in the cubic Im-3 space group. Ba(1) is bonded to twelve equivalent Ge(1) atoms to form BaGe12 cuboctahedra that share faces with eight equivalent Pt(1)Ge6 octahedra. All Ba(1)-Ge(1) bond lengths are 3.38 Å. Pt(1) is bonded to six equivalent Ge(1) atoms to form distorted PtGe6 octahedra that share corners with six equivalent Pt(1)Ge6 octahedra and faces with two equivalent Ba(1)Ge12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Pt(1)-Ge(1) bond lengths are 2.52 Å. Ge(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Pt(1), and two equivalent Ge(1) atoms. There is one shorter (2.50 Å) and one longer (2.66 Å) Ge(1)-Ge(1) bond length.

[CIF] data_Ba(Ge3Pt)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.554 _cell_length_b 7.554 _cell_length_c 7.554 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(Ge3Pt)4 _chemical_formula_sum 'Ba1 Ge12 Pt4' _cell_volume 331.854 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Ge Ge1 1 0.643 0.848 0.491 1.0 Ge Ge2 1 0.796 0.643 0.152 1.0 Ge Ge3 1 0.152 0.509 0.357 1.0 Ge Ge4 1 0.643 0.152 0.796 1.0 Ge Ge5 1 0.509 0.357 0.152 1.0 Ge Ge6 1 0.152 0.796 0.643 1.0 Ge Ge7 1 0.357 0.152 0.509 1.0 Ge Ge8 1 0.848 0.204 0.357 1.0 Ge Ge9 1 0.357 0.848 0.204 1.0 Ge Ge10 1 0.204 0.357 0.848 1.0 Ge Ge11 1 0.491 0.643 0.848 1.0 Ge Ge12 1 0.848 0.491 0.643 1.0 Pt Pt13 1 0.500 0.500 0.500 1.0 Pt Pt14 1 0.000 0.000 0.500 1.0 Pt Pt15 1 0.000 0.500 0.000 1.0 Pt Pt16 1 0.500 0.000 0.000 1.0 [/CIF]

MnSbSe2Br

Pnma

orthorhombic

MnSbSe2Br crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Br(1) atoms to form MnSe4Br2 octahedra that share corners with two equivalent Mn(1)Se4Br2 octahedra, corners with four equivalent Sb(1)Se5 square pyramids, edges with two equivalent Mn(1)Se4Br2 octahedra, and edges with three equivalent Sb(1)Se5 square pyramids. The corner-sharing octahedral tilt angles are 42°. Sb(1) is bonded to two equivalent Se(2) and three equivalent Se(1) atoms to form SbSe5 square pyramids that share corners with four equivalent Mn(1)Se4Br2 octahedra, edges with three equivalent Mn(1)Se4Br2 octahedra, and edges with four equivalent Sb(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 12-66°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Mn(1) and three equivalent Sb(1) atoms to form edge-sharing SeMn2Sb3 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mn(1) and two equivalent Sb(1) atoms. Br(1) is bonded in a water-like geometry to two equivalent Mn(1) atoms.

MnSbSe2Br crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Br(1) atoms to form MnSe4Br2 octahedra that share corners with two equivalent Mn(1)Se4Br2 octahedra, corners with four equivalent Sb(1)Se5 square pyramids, edges with two equivalent Mn(1)Se4Br2 octahedra, and edges with three equivalent Sb(1)Se5 square pyramids. The corner-sharing octahedral tilt angles are 42°. Both Mn(1)-Se(1) bond lengths are 2.80 Å. There is one shorter (2.68 Å) and one longer (2.73 Å) Mn(1)-Se(2) bond length. Both Mn(1)-Br(1) bond lengths are 2.64 Å. Sb(1) is bonded to two equivalent Se(2) and three equivalent Se(1) atoms to form SbSe5 square pyramids that share corners with four equivalent Mn(1)Se4Br2 octahedra, edges with three equivalent Mn(1)Se4Br2 octahedra, and edges with four equivalent Sb(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 12-66°. Both Sb(1)-Se(2) bond lengths are 2.76 Å. There is one shorter (2.64 Å) and two longer (3.15 Å) Sb(1)-Se(1) bond lengths. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Mn(1) and three equivalent Sb(1) atoms to form edge-sharing SeMn2Sb3 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mn(1) and two equivalent Sb(1) atoms. Br(1) is bonded in a water-like geometry to two equivalent Mn(1) atoms.

[CIF] data_MnSbSe2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.984 _cell_length_b 10.103 _cell_length_c 13.015 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSbSe2Br _chemical_formula_sum 'Mn4 Sb4 Se8 Br4' _cell_volume 523.824 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.750 0.993 0.263 1.0 Mn Mn1 1 0.750 0.493 0.237 1.0 Mn Mn2 1 0.250 0.507 0.763 1.0 Mn Mn3 1 0.250 0.007 0.737 1.0 Sb Sb4 1 0.250 0.315 0.462 1.0 Sb Sb5 1 0.750 0.185 0.962 1.0 Sb Sb6 1 0.250 0.815 0.038 1.0 Sb Sb7 1 0.750 0.685 0.538 1.0 Se Se8 1 0.250 0.054 0.119 1.0 Se Se9 1 0.750 0.752 0.177 1.0 Se Se10 1 0.750 0.252 0.323 1.0 Se Se11 1 0.250 0.748 0.677 1.0 Se Se12 1 0.750 0.446 0.619 1.0 Se Se13 1 0.250 0.248 0.823 1.0 Se Se14 1 0.250 0.554 0.381 1.0 Se Se15 1 0.750 0.946 0.881 1.0 Br Br16 1 0.250 0.931 0.387 1.0 Br Br17 1 0.750 0.569 0.887 1.0 Br Br18 1 0.250 0.431 0.113 1.0 Br Br19 1 0.750 0.069 0.613 1.0 [/CIF]

Zr4FePb4BiO15

Cc

monoclinic

Zr4FePb4BiO15 crystallizes in the monoclinic Cc space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(3), one O(8), one O(9), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 19-22°. In the second Zr site, Zr(2) is bonded to one O(1), one O(11), one O(13), one O(14), one O(3), and one O(5) atom to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(4)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. In the third Zr site, Zr(3) is bonded to one O(2), one O(7), one O(8), one O(9), and two equivalent O(4) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 19-22°. In the fourth Zr site, Zr(4) is bonded to one O(10), one O(12), one O(13), one O(2), one O(5), and one O(7) atom to form ZrO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Zr(3)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. Fe(1) is bonded to one O(10), one O(11), one O(12), one O(14), and two equivalent O(15) atoms to form distorted FeO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Zr(4)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-27°. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(5), and one O(8) atom. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(6), one O(7), and two equivalent O(9) atoms. In the third Pb site, Pb(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(2), and one O(3) atom. In the fourth Pb site, Pb(4) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(4) atoms. Bi(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(15), and two equivalent O(14) atoms. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Pb(2), and one Pb(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Zr(3), one Zr(4), one Pb(1), and one Pb(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Pb(2), and one Pb(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Zr(3) and two equivalent Pb(4) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(4), one Pb(1), and one Pb(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Pb(2), and one Pb(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(4), one Pb(2), and one Pb(4) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(3), one Pb(1), and one Pb(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(3), and two equivalent Pb(2) atoms. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Zr(4), one Fe(1), one Pb(1), and one Bi(1) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Zr(2), one Fe(1), one Pb(1), and one Pb(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Zr(4), one Fe(1), one Pb(1), and one Bi(1) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(4), one Pb(3), and one Bi(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Zr(2), one Fe(1), and two equivalent Bi(1) atoms. In the fifteenth O site, O(15) is bonded in a distorted see-saw-like geometry to two equivalent Fe(1), one Pb(3), and one Bi(1) atom.

Zr4FePb4BiO15 crystallizes in the monoclinic Cc space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(3), one O(8), one O(9), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 19-22°. The Zr(1)-O(1) bond length is 2.20 Å. The Zr(1)-O(3) bond length is 2.07 Å. The Zr(1)-O(8) bond length is 2.06 Å. The Zr(1)-O(9) bond length is 2.21 Å. There is one shorter (2.07 Å) and one longer (2.20 Å) Zr(1)-O(6) bond length. In the second Zr site, Zr(2) is bonded to one O(1), one O(11), one O(13), one O(14), one O(3), and one O(5) atom to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(4)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. The Zr(2)-O(1) bond length is 2.07 Å. The Zr(2)-O(11) bond length is 2.22 Å. The Zr(2)-O(13) bond length is 2.23 Å. The Zr(2)-O(14) bond length is 2.12 Å. The Zr(2)-O(3) bond length is 2.14 Å. The Zr(2)-O(5) bond length is 2.04 Å. In the third Zr site, Zr(3) is bonded to one O(2), one O(7), one O(8), one O(9), and two equivalent O(4) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 19-22°. The Zr(3)-O(2) bond length is 2.06 Å. The Zr(3)-O(7) bond length is 2.19 Å. The Zr(3)-O(8) bond length is 2.20 Å. The Zr(3)-O(9) bond length is 2.07 Å. There is one shorter (2.07 Å) and one longer (2.21 Å) Zr(3)-O(4) bond length. In the fourth Zr site, Zr(4) is bonded to one O(10), one O(12), one O(13), one O(2), one O(5), and one O(7) atom to form ZrO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Zr(3)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. The Zr(4)-O(10) bond length is 2.12 Å. The Zr(4)-O(12) bond length is 2.21 Å. The Zr(4)-O(13) bond length is 2.07 Å. The Zr(4)-O(2) bond length is 2.14 Å. The Zr(4)-O(5) bond length is 2.20 Å. The Zr(4)-O(7) bond length is 2.06 Å. Fe(1) is bonded to one O(10), one O(11), one O(12), one O(14), and two equivalent O(15) atoms to form distorted FeO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Zr(4)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-27°. The Fe(1)-O(10) bond length is 2.20 Å. The Fe(1)-O(11) bond length is 1.96 Å. The Fe(1)-O(12) bond length is 1.95 Å. The Fe(1)-O(14) bond length is 2.23 Å. There is one shorter (2.02 Å) and one longer (2.30 Å) Fe(1)-O(15) bond length. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(5), and one O(8) atom. The Pb(1)-O(10) bond length is 2.60 Å. The Pb(1)-O(11) bond length is 2.62 Å. The Pb(1)-O(12) bond length is 2.46 Å. The Pb(1)-O(2) bond length is 2.63 Å. The Pb(1)-O(5) bond length is 2.57 Å. The Pb(1)-O(8) bond length is 2.84 Å. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(6), one O(7), and two equivalent O(9) atoms. The Pb(2)-O(1) bond length is 2.57 Å. The Pb(2)-O(3) bond length is 2.70 Å. The Pb(2)-O(6) bond length is 2.53 Å. The Pb(2)-O(7) bond length is 2.71 Å. There is one shorter (2.53 Å) and one longer (2.66 Å) Pb(2)-O(9) bond length. In the third Pb site, Pb(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(2), and one O(3) atom. The Pb(3)-O(1) bond length is 2.68 Å. The Pb(3)-O(11) bond length is 2.45 Å. The Pb(3)-O(13) bond length is 2.64 Å. The Pb(3)-O(15) bond length is 2.56 Å. The Pb(3)-O(2) bond length is 2.80 Å. The Pb(3)-O(3) bond length is 2.61 Å. In the fourth Pb site, Pb(4) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(4) atoms. The Pb(4)-O(5) bond length is 2.75 Å. The Pb(4)-O(6) bond length is 2.69 Å. The Pb(4)-O(7) bond length is 2.57 Å. The Pb(4)-O(8) bond length is 2.52 Å. There is one shorter (2.52 Å) and one longer (2.69 Å) Pb(4)-O(4) bond length. Bi(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(15), and two equivalent O(14) atoms. The Bi(1)-O(10) bond length is 2.26 Å. The Bi(1)-O(12) bond length is 2.75 Å. The Bi(1)-O(13) bond length is 2.58 Å. The Bi(1)-O(15) bond length is 2.22 Å. There is one shorter (2.24 Å) and one longer (2.75 Å) Bi(1)-O(14) bond length. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Pb(2), and one Pb(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Zr(3), one Zr(4), one Pb(1), and one Pb(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Pb(2), and one Pb(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Zr(3) and two equivalent Pb(4) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(4), one Pb(1), and one Pb(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Pb(2), and one Pb(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(4), one Pb(2), and one Pb(4) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(3), one Pb(1), and one Pb(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(3), and two equivalent Pb(2) atoms. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Zr(4), one Fe(1), one Pb(1), and one Bi(1) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Zr(2), one Fe(1), one Pb(1), and one Pb(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Zr(4), one Fe(1), one Pb(1), and one Bi(1) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(4), one Pb(3), and one Bi(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Zr(2), one Fe(1), and two equivalent Bi(1) atoms. In the fifteenth O site, O(15) is bonded in a distorted see-saw-like geometry to two equivalent Fe(1), one Pb(3), and one Bi(1) atom.

[CIF] data_Zr4FeBiPb4O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.523 _cell_length_b 15.523 _cell_length_c 5.943 _cell_angle_alpha 79.241 _cell_angle_beta 79.241 _cell_angle_gamma 141.610 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4FeBiPb4O15 _chemical_formula_sum 'Zr8 Fe2 Bi2 Pb8 O30' _cell_volume 732.024 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.375 0.476 0.671 1.0 Zr Zr1 1 0.274 0.574 0.165 1.0 Zr Zr2 1 0.977 0.875 0.671 1.0 Zr Zr3 1 0.875 0.977 0.171 1.0 Zr Zr4 1 0.574 0.274 0.665 1.0 Zr Zr5 1 0.476 0.375 0.171 1.0 Zr Zr6 1 0.075 0.774 0.166 1.0 Zr Zr7 1 0.774 0.075 0.666 1.0 Fe Fe8 1 0.174 0.675 0.684 1.0 Fe Fe9 1 0.675 0.174 0.184 1.0 Bi Bi10 1 0.390 0.888 0.041 1.0 Bi Bi11 1 0.888 0.390 0.541 1.0 Pb Pb12 1 0.000 0.311 0.983 1.0 Pb Pb13 1 0.606 0.705 0.984 1.0 Pb Pb14 1 0.496 0.805 0.481 1.0 Pb Pb15 1 0.204 0.105 0.986 1.0 Pb Pb16 1 0.105 0.204 0.486 1.0 Pb Pb17 1 0.805 0.496 0.981 1.0 Pb Pb18 1 0.705 0.606 0.484 1.0 Pb Pb19 1 0.311 0.000 0.483 1.0 O O20 1 0.366 0.575 0.378 1.0 O O21 1 0.810 0.026 0.381 1.0 O O22 1 0.374 0.569 0.879 1.0 O O23 1 0.967 0.973 0.377 1.0 O O24 1 0.042 0.325 0.381 1.0 O O25 1 0.411 0.426 0.376 1.0 O O26 1 0.823 0.011 0.879 1.0 O O27 1 0.973 0.967 0.877 1.0 O O28 1 0.569 0.374 0.379 1.0 O O29 1 0.124 0.244 0.877 1.0 O O30 1 0.644 0.723 0.377 1.0 O O31 1 0.011 0.823 0.379 1.0 O O32 1 0.426 0.411 0.876 1.0 O O33 1 0.575 0.366 0.878 1.0 O O34 1 0.178 0.780 0.367 1.0 O O35 1 0.723 0.644 0.877 1.0 O O36 1 0.244 0.124 0.377 1.0 O O37 1 0.613 0.226 0.365 1.0 O O38 1 0.026 0.810 0.881 1.0 O O39 1 0.179 0.769 0.871 1.0 O O40 1 0.769 0.179 0.371 1.0 O O41 1 0.325 0.042 0.881 1.0 O O42 1 0.849 0.518 0.387 1.0 O O43 1 0.215 0.635 0.366 1.0 O O44 1 0.635 0.215 0.866 1.0 O O45 1 0.780 0.178 0.867 1.0 O O46 1 0.930 0.452 0.854 1.0 O O47 1 0.452 0.930 0.354 1.0 O O48 1 0.226 0.613 0.865 1.0 O O49 1 0.518 0.849 0.887 1.0 [/CIF]

Nb5BSi3

P6_3/mcm

hexagonal

Nb5BSi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to two equivalent Nb(1) and six equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Si(1) atoms. B(1) is bonded to six equivalent Nb(2) atoms to form face-sharing BNb6 octahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1) and five equivalent Nb(2) atoms.

Nb5BSi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to two equivalent Nb(1) and six equivalent Si(1) atoms. Both Nb(1)-Nb(1) bond lengths are 2.65 Å. All Nb(1)-Si(1) bond lengths are 2.68 Å. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Si(1) atoms. Both Nb(2)-B(1) bond lengths are 2.31 Å. There are three shorter (2.69 Å) and two longer (2.90 Å) Nb(2)-Si(1) bond lengths. B(1) is bonded to six equivalent Nb(2) atoms to form face-sharing BNb6 octahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1) and five equivalent Nb(2) atoms.

[CIF] data_Nb5Si3B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.653 _cell_length_b 7.653 _cell_length_c 5.297 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb5Si3B _chemical_formula_sum 'Nb10 Si6 B2' _cell_volume 268.679 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.667 0.333 0.500 1.0 Nb Nb1 1 0.333 0.667 0.500 1.0 Nb Nb2 1 0.333 0.667 0.000 1.0 Nb Nb3 1 0.667 0.333 0.000 1.0 Nb Nb4 1 0.753 0.753 0.250 1.0 Nb Nb5 1 0.247 0.000 0.250 1.0 Nb Nb6 1 0.000 0.247 0.250 1.0 Nb Nb7 1 0.247 0.247 0.750 1.0 Nb Nb8 1 0.753 0.000 0.750 1.0 Nb Nb9 1 0.000 0.753 0.750 1.0 Si Si10 1 0.402 0.402 0.250 1.0 Si Si11 1 0.598 0.000 0.250 1.0 Si Si12 1 0.000 0.598 0.250 1.0 Si Si13 1 0.598 0.598 0.750 1.0 Si Si14 1 0.402 0.000 0.750 1.0 Si Si15 1 0.000 0.402 0.750 1.0 B B16 1 0.000 0.000 0.500 1.0 B B17 1 0.000 0.000 0.000 1.0 [/CIF]

V3O5F

P-1

triclinic

V3O5F is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with four equivalent V(3)O4F2 octahedra, corners with four equivalent V(4)O5F octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(3)O4F2 octahedra, corners with six equivalent V(4)O5F octahedra, an edgeedge with one V(1)O4F2 octahedra, and an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(5), two equivalent O(2), and one F(1) atom to form VO5F octahedra that share corners with two equivalent V(1)O4F2 octahedra, corners with six equivalent V(2)O6 octahedra, an edgeedge with one V(3)O4F2 octahedra, and an edgeedge with one V(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(2), one V(3), and one V(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(4) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(4) atom. F(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one V(4) atom.

V3O5F is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with four equivalent V(3)O4F2 octahedra, corners with four equivalent V(4)O5F octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. Both V(1)-O(4) bond lengths are 1.98 Å. Both V(1)-O(5) bond lengths are 2.01 Å. Both V(1)-F(1) bond lengths are 2.02 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(3)O4F2 octahedra, corners with six equivalent V(4)O5F octahedra, an edgeedge with one V(1)O4F2 octahedra, and an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. The V(2)-O(1) bond length is 1.88 Å. The V(2)-O(2) bond length is 2.04 Å. The V(2)-O(4) bond length is 1.94 Å. The V(2)-O(5) bond length is 2.02 Å. There is one shorter (1.98 Å) and one longer (2.04 Å) V(2)-O(3) bond length. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-53°. Both V(3)-O(1) bond lengths are 2.06 Å. Both V(3)-O(4) bond lengths are 1.96 Å. Both V(3)-F(1) bond lengths are 2.04 Å. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(5), two equivalent O(2), and one F(1) atom to form VO5F octahedra that share corners with two equivalent V(1)O4F2 octahedra, corners with six equivalent V(2)O6 octahedra, an edgeedge with one V(3)O4F2 octahedra, and an edgeedge with one V(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. The V(4)-O(1) bond length is 2.01 Å. The V(4)-O(3) bond length is 1.91 Å. The V(4)-O(5) bond length is 1.89 Å. There is one shorter (1.88 Å) and one longer (2.01 Å) V(4)-O(2) bond length. The V(4)-F(1) bond length is 2.10 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(2), one V(3), and one V(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(4) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(4) atom. F(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one V(4) atom.

[CIF] data_V3O5F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.584 _cell_length_b 5.503 _cell_length_c 7.653 _cell_angle_alpha 87.085 _cell_angle_beta 89.080 _cell_angle_gamma 88.644 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3O5F _chemical_formula_sum 'V6 O10 F2' _cell_volume 192.741 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.500 0.500 0.500 1.0 V V1 1 0.492 0.160 0.828 1.0 V V2 1 0.508 0.840 0.172 1.0 V V3 1 0.000 0.000 0.500 1.0 V V4 1 0.982 0.331 0.150 1.0 V V5 1 0.018 0.669 0.850 1.0 O O6 1 0.798 0.033 0.262 1.0 O O7 1 0.798 0.371 0.933 1.0 O O8 1 0.702 0.869 0.930 1.0 O O9 1 0.688 0.200 0.602 1.0 O O10 1 0.708 0.530 0.267 1.0 O O11 1 0.312 0.800 0.398 1.0 O O12 1 0.298 0.131 0.070 1.0 O O13 1 0.292 0.470 0.733 1.0 O O14 1 0.202 0.629 0.067 1.0 O O15 1 0.202 0.967 0.738 1.0 F F16 1 0.809 0.697 0.608 1.0 F F17 1 0.191 0.303 0.392 1.0 [/CIF]

Li3Ta5Cu2O15

R3

trigonal

Li3Ta5Cu2O15 is pyrite-derived structured and crystallizes in the trigonal R3 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent O(10) and three equivalent O(6) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(7) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(8) atoms. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to three equivalent O(7) and three equivalent O(9) atoms. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. There are ten inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent O(10) and three equivalent O(6) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. In the second Ta site, Ta(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. In the third Ta site, Ta(3) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. In the fourth Ta site, Ta(4) is bonded to three equivalent O(6) and three equivalent O(8) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. In the fifth Ta site, Ta(5) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. In the sixth Ta site, Ta(6) is bonded to three equivalent O(7) and three equivalent O(9) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. In the seventh Ta site, Ta(7) is bonded to three equivalent O(10) and three equivalent O(4) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. In the eighth Ta site, Ta(8) is bonded to three equivalent O(3) and three equivalent O(9) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. In the ninth Ta site, Ta(9) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. In the tenth Ta site, Ta(10) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to three equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to three equivalent O(4) atoms. In the fourth Cu site, Cu(4) is bonded in a trigonal planar geometry to three equivalent O(6) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Ta(5), and one Ta(9) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(6), one Ta(2), and one Ta(3) atom. In the third O site, O(3) is bonded to one Li(4), one Ta(10), one Ta(8), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the fourth O site, O(4) is bonded to one Li(6), one Ta(2), one Ta(7), and one Cu(3) atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Ta(3), one Ta(9), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Ta(1), one Ta(4), and one Cu(4) atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(5), one Ta(5), and one Ta(6) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(4), one Ta(10), and one Ta(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(5), one Ta(6), and one Ta(8) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Ta(1), and one Ta(7) atom.

Li3Ta5Cu2O15 is pyrite-derived structured and crystallizes in the trigonal R3 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(5) atoms. All Li(1)-O(1) bond lengths are 2.09 Å. All Li(1)-O(5) bond lengths are 2.35 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent O(10) and three equivalent O(6) atoms. All Li(2)-O(10) bond lengths are 2.06 Å. All Li(2)-O(6) bond lengths are 2.32 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(7) atoms. All Li(3)-O(1) bond lengths are 2.38 Å. All Li(3)-O(7) bond lengths are 2.08 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(8) atoms. All Li(4)-O(3) bond lengths are 2.32 Å. All Li(4)-O(8) bond lengths are 2.06 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to three equivalent O(7) and three equivalent O(9) atoms. All Li(5)-O(7) bond lengths are 2.35 Å. All Li(5)-O(9) bond lengths are 2.05 Å. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. All Li(6)-O(2) bond lengths are 2.06 Å. All Li(6)-O(4) bond lengths are 2.32 Å. There are ten inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent O(10) and three equivalent O(6) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. All Ta(1)-O(10) bond lengths are 2.07 Å. All Ta(1)-O(6) bond lengths are 1.96 Å. In the second Ta site, Ta(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. All Ta(2)-O(2) bond lengths are 2.07 Å. All Ta(2)-O(4) bond lengths are 1.96 Å. In the third Ta site, Ta(3) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. All Ta(3)-O(2) bond lengths are 1.94 Å. All Ta(3)-O(5) bond lengths are 2.10 Å. In the fourth Ta site, Ta(4) is bonded to three equivalent O(6) and three equivalent O(8) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. All Ta(4)-O(6) bond lengths are 2.10 Å. All Ta(4)-O(8) bond lengths are 1.93 Å. In the fifth Ta site, Ta(5) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. All Ta(5)-O(1) bond lengths are 1.95 Å. All Ta(5)-O(7) bond lengths are 2.06 Å. In the sixth Ta site, Ta(6) is bonded to three equivalent O(7) and three equivalent O(9) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. All Ta(6)-O(7) bond lengths are 1.94 Å. All Ta(6)-O(9) bond lengths are 2.07 Å. In the seventh Ta site, Ta(7) is bonded to three equivalent O(10) and three equivalent O(4) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. All Ta(7)-O(10) bond lengths are 1.94 Å. All Ta(7)-O(4) bond lengths are 2.10 Å. In the eighth Ta site, Ta(8) is bonded to three equivalent O(3) and three equivalent O(9) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. All Ta(8)-O(3) bond lengths are 2.10 Å. All Ta(8)-O(9) bond lengths are 1.93 Å. In the ninth Ta site, Ta(9) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. All Ta(9)-O(1) bond lengths are 2.07 Å. All Ta(9)-O(5) bond lengths are 1.96 Å. In the tenth Ta site, Ta(10) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. All Ta(10)-O(3) bond lengths are 1.95 Å. All Ta(10)-O(8) bond lengths are 2.07 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. All Cu(1)-O(3) bond lengths are 2.03 Å. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to three equivalent O(5) atoms. All Cu(2)-O(5) bond lengths are 2.03 Å. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to three equivalent O(4) atoms. All Cu(3)-O(4) bond lengths are 2.03 Å. In the fourth Cu site, Cu(4) is bonded in a trigonal planar geometry to three equivalent O(6) atoms. All Cu(4)-O(6) bond lengths are 2.03 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Ta(5), and one Ta(9) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(6), one Ta(2), and one Ta(3) atom. In the third O site, O(3) is bonded to one Li(4), one Ta(10), one Ta(8), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the fourth O site, O(4) is bonded to one Li(6), one Ta(2), one Ta(7), and one Cu(3) atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Ta(3), one Ta(9), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Ta(1), one Ta(4), and one Cu(4) atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(5), one Ta(5), and one Ta(6) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(4), one Ta(10), and one Ta(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(5), one Ta(6), and one Ta(8) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Ta(1), and one Ta(7) atom.

[CIF] data_Li3Ta5Cu2O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 23.624 _cell_length_b 23.624 _cell_length_c 23.624 _cell_angle_alpha 12.698 _cell_angle_beta 12.698 _cell_angle_gamma 12.698 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Ta5Cu2O15 _chemical_formula_sum 'Li6 Ta10 Cu4 O30' _cell_volume 553.940 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.857 0.857 0.857 1.0 Li Li1 1 0.658 0.658 0.658 1.0 Li Li2 1 0.157 0.157 0.157 1.0 Li Li3 1 0.058 0.058 0.058 1.0 Li Li4 1 0.458 0.458 0.458 1.0 Li Li5 1 0.258 0.258 0.258 1.0 Ta Ta6 1 0.001 0.001 0.001 1.0 Ta Ta7 1 0.601 0.601 0.601 1.0 Ta Ta8 1 0.902 0.902 0.902 1.0 Ta Ta9 1 0.702 0.702 0.702 1.0 Ta Ta10 1 0.501 0.501 0.501 1.0 Ta Ta11 1 0.801 0.801 0.801 1.0 Ta Ta12 1 0.302 0.302 0.302 1.0 Ta Ta13 1 0.102 0.102 0.102 1.0 Ta Ta14 1 0.201 0.201 0.201 1.0 Ta Ta15 1 0.401 0.401 0.401 1.0 Cu Cu16 1 0.752 0.752 0.752 1.0 Cu Cu17 1 0.552 0.552 0.552 1.0 Cu Cu18 1 0.952 0.952 0.952 1.0 Cu Cu19 1 0.352 0.352 0.352 1.0 O O20 1 0.463 0.226 0.858 1.0 O O21 1 0.625 0.251 0.872 1.0 O O22 1 0.131 0.358 0.758 1.0 O O23 1 0.331 0.558 0.958 1.0 O O24 1 0.158 0.558 0.930 1.0 O O25 1 0.958 0.358 0.731 1.0 O O26 1 0.358 0.731 0.958 1.0 O O27 1 0.157 0.529 0.761 1.0 O O28 1 0.251 0.872 0.625 1.0 O O29 1 0.052 0.672 0.426 1.0 O O30 1 0.451 0.072 0.827 1.0 O O31 1 0.072 0.827 0.451 1.0 O O32 1 0.272 0.025 0.652 1.0 O O33 1 0.226 0.858 0.463 1.0 O O34 1 0.426 0.052 0.672 1.0 O O35 1 0.731 0.958 0.358 1.0 O O36 1 0.930 0.158 0.558 1.0 O O37 1 0.558 0.958 0.331 1.0 O O38 1 0.761 0.157 0.529 1.0 O O39 1 0.958 0.331 0.558 1.0 O O40 1 0.758 0.131 0.358 1.0 O O41 1 0.558 0.930 0.158 1.0 O O42 1 0.652 0.272 0.025 1.0 O O43 1 0.858 0.463 0.226 1.0 O O44 1 0.672 0.426 0.052 1.0 O O45 1 0.872 0.625 0.251 1.0 O O46 1 0.025 0.652 0.272 1.0 O O47 1 0.827 0.451 0.072 1.0 O O48 1 0.529 0.761 0.157 1.0 O O49 1 0.358 0.758 0.131 1.0 [/CIF]

Li9Mn2Co5O16

P2/m

monoclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the third Li site, Li(3) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth Li site, Li(4) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fifth Li site, Li(5) is bonded to two equivalent O(7) and four equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the sixth Li site, Li(6) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Mn(1) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with five equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Co site, Co(2) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(6) atoms to form distorted CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. In the third Co site, Co(3) is bonded to two equivalent O(1) and four equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(4), two equivalent Mn(1), and one Co(3) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(3)Li4Co2 octahedra, corners with four equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(7)Li3Mn2Co octahedra, corners with four equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(5)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the third O site, O(3) is bonded to one Li(1), one Li(6), two equivalent Li(3), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(3)Li4Co2 octahedra, corners with four equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(5)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Co(2) atoms to form distorted OLi3MnCo2 octahedra that share a cornercorner with one O(8)Li3MnCo2 octahedra, a cornercorner with one O(5)Li5Co octahedra, corners with four equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(2), two equivalent Li(6), and one Co(1) atom to form OLi5Co octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with four equivalent O(5)Li5Co octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(5)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form distorted OLi3Co3 octahedra that share a cornercorner with one O(8)Li3MnCo2 octahedra, a cornercorner with one O(5)Li5Co octahedra, corners with four equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the seventh O site, O(7) is bonded to one Li(5), two equivalent Li(4), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(7)Li3Mn2Co octahedra, corners with four equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the eighth O site, O(8) is bonded to one Li(4), two equivalent Li(5), one Mn(1), and two equivalent Co(3) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with four equivalent O(8)Li3MnCo2 octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(7)Li3Mn2Co octahedra, and edges with four equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. The Li(1)-O(1) bond length is 2.26 Å. The Li(1)-O(3) bond length is 2.00 Å. Both Li(1)-O(4) bond lengths are 2.18 Å. Both Li(1)-O(6) bond lengths are 2.16 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Both Li(2)-O(2) bond lengths are 2.23 Å. All Li(2)-O(5) bond lengths are 2.06 Å. In the third Li site, Li(3) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. The Li(3)-O(4) bond length is 2.54 Å. The Li(3)-O(5) bond length is 2.04 Å. Both Li(3)-O(2) bond lengths are 2.19 Å. Both Li(3)-O(3) bond lengths are 2.15 Å. In the fourth Li site, Li(4) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. The Li(4)-O(6) bond length is 2.02 Å. The Li(4)-O(8) bond length is 2.39 Å. Both Li(4)-O(1) bond lengths are 2.18 Å. Both Li(4)-O(7) bond lengths are 2.20 Å. In the fifth Li site, Li(5) is bonded to two equivalent O(7) and four equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Both Li(5)-O(7) bond lengths are 2.13 Å. All Li(5)-O(8) bond lengths are 2.11 Å. In the sixth Li site, Li(6) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Li(6)-O(3) bond lengths are 2.16 Å. All Li(6)-O(5) bond lengths are 2.09 Å. Mn(1) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with five equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. The Mn(1)-O(4) bond length is 1.95 Å. The Mn(1)-O(8) bond length is 1.97 Å. Both Mn(1)-O(1) bond lengths are 1.97 Å. Both Mn(1)-O(7) bond lengths are 1.96 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Co(1)-O(5) bond length is 1.79 Å. The Co(1)-O(6) bond length is 2.47 Å. Both Co(1)-O(2) bond lengths are 2.07 Å. Both Co(1)-O(3) bond lengths are 1.97 Å. In the second Co site, Co(2) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(6) atoms to form distorted CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. The Co(2)-O(2) bond length is 1.96 Å. The Co(2)-O(7) bond length is 2.28 Å. Both Co(2)-O(4) bond lengths are 2.07 Å. Both Co(2)-O(6) bond lengths are 1.94 Å. In the third Co site, Co(3) is bonded to two equivalent O(1) and four equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Both Co(3)-O(1) bond lengths are 2.17 Å. All Co(3)-O(8) bond lengths are 2.05 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(4), two equivalent Mn(1), and one Co(3) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(3)Li4Co2 octahedra, corners with four equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(7)Li3Mn2Co octahedra, corners with four equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(5)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the third O site, O(3) is bonded to one Li(1), one Li(6), two equivalent Li(3), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(3)Li4Co2 octahedra, corners with four equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(5)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Co(2) atoms to form distorted OLi3MnCo2 octahedra that share a cornercorner with one O(8)Li3MnCo2 octahedra, a cornercorner with one O(5)Li5Co octahedra, corners with four equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(2), two equivalent Li(6), and one Co(1) atom to form OLi5Co octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with four equivalent O(5)Li5Co octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(5)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form distorted OLi3Co3 octahedra that share a cornercorner with one O(8)Li3MnCo2 octahedra, a cornercorner with one O(5)Li5Co octahedra, corners with four equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the seventh O site, O(7) is bonded to one Li(5), two equivalent Li(4), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(7)Li3Mn2Co octahedra, corners with four equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the eighth O site, O(8) is bonded to one Li(4), two equivalent Li(5), one Mn(1), and two equivalent Co(3) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with four equivalent O(8)Li3MnCo2 octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(7)Li3Mn2Co octahedra, and edges with four equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.907 _cell_length_b 5.907 _cell_length_c 17.143 _cell_angle_alpha 89.803 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 294.379 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.998 0.742 1.0 Li Li1 1 0.500 0.500 0.500 1.0 Li Li2 1 0.500 0.002 0.258 1.0 Li Li3 1 0.000 0.246 0.613 1.0 Li Li4 1 0.000 0.754 0.387 1.0 Li Li5 1 0.000 0.247 0.129 1.0 Li Li6 1 0.500 0.500 0.000 1.0 Li Li7 1 0.000 0.753 0.871 1.0 Li Li8 1 0.500 0.000 0.500 1.0 Mn Mn9 1 0.000 0.252 0.875 1.0 Mn Mn10 1 0.000 0.748 0.125 1.0 Co Co11 1 0.000 0.761 0.610 1.0 Co Co12 1 0.000 0.239 0.390 1.0 Co Co13 1 0.500 0.488 0.256 1.0 Co Co14 1 0.500 0.000 0.000 1.0 Co Co15 1 0.500 0.512 0.744 1.0 O O16 1 0.500 0.028 0.874 1.0 O O17 1 0.500 0.519 0.630 1.0 O O18 1 0.500 0.020 0.374 1.0 O O19 1 0.000 0.268 0.761 1.0 O O20 1 0.000 0.747 0.506 1.0 O O21 1 0.000 0.271 0.247 1.0 O O22 1 0.500 0.526 0.124 1.0 O O23 1 0.000 0.758 0.010 1.0 O O24 1 0.500 0.980 0.626 1.0 O O25 1 0.500 0.481 0.370 1.0 O O26 1 0.500 0.972 0.126 1.0 O O27 1 0.000 0.253 0.494 1.0 O O28 1 0.000 0.732 0.239 1.0 O O29 1 0.000 0.242 0.990 1.0 O O30 1 0.500 0.474 0.876 1.0 O O31 1 0.000 0.729 0.753 1.0 [/CIF]

Pd(SeBr3)2

P-1

triclinic

Pd(SeBr3)2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Pd(SeBr3)2 cluster. Pd(1) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Br(1) atoms. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one Pd(1), one Br(2), and one Br(3) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Pd(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Se(1) atom. In the third Br site, Br(3) is bonded in a single-bond geometry to one Se(1) atom.

Pd(SeBr3)2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Pd(SeBr3)2 cluster. Pd(1) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Br(1) atoms. Both Pd(1)-Se(1) bond lengths are 2.41 Å. Both Pd(1)-Br(1) bond lengths are 2.46 Å. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one Pd(1), one Br(2), and one Br(3) atom. The Se(1)-Br(2) bond length is 2.33 Å. The Se(1)-Br(3) bond length is 2.36 Å. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Pd(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Se(1) atom. In the third Br site, Br(3) is bonded in a single-bond geometry to one Se(1) atom.

[CIF] data_Pd(SeBr3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.730 _cell_length_b 7.264 _cell_length_c 9.015 _cell_angle_alpha 105.170 _cell_angle_beta 96.501 _cell_angle_gamma 93.919 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd(SeBr3)2 _chemical_formula_sum 'Pd1 Se2 Br6' _cell_volume 295.487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.000 0.500 0.500 1.0 Se Se1 1 0.675 0.279 0.295 1.0 Se Se2 1 0.325 0.721 0.705 1.0 Br Br3 1 0.318 0.638 0.351 1.0 Br Br4 1 0.682 0.362 0.649 1.0 Br Br5 1 0.751 0.326 0.055 1.0 Br Br6 1 0.087 0.999 0.716 1.0 Br Br7 1 0.913 0.001 0.284 1.0 Br Br8 1 0.249 0.674 0.945 1.0 [/CIF]

Li2Fe3(P2O7)2

P-1

triclinic

Li2Fe3(P2O7)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(12), one O(2), one O(4), and two equivalent O(10) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(10), one O(12), and one O(4) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(13), one O(5), one O(7), one O(9), and two equivalent O(6) atoms to form distorted FeO6 pentagonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with four equivalent P(4)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and an edgeedge with one Fe(1)O6 pentagonal pyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(14), one O(2), one O(3), and one O(4) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(13), one O(3), one O(5), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O6 pentagonal pyramids. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, a cornercorner with one Fe(1)O6 pentagonal pyramid, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the second P site, P(2) is bonded to one O(11), one O(14), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, a cornercorner with one Fe(1)O6 pentagonal pyramid, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-53°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(2), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the fourth P site, P(4) is bonded to one O(11), one O(13), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(1)O6 pentagonal pyramids, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(2), two equivalent Li(1), and one P(3) atom to form edge-sharing OLi3P trigonal pyramids. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom.

Li2Fe3(P2O7)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(12), one O(2), one O(4), and two equivalent O(10) atoms. The Li(1)-O(12) bond length is 2.52 Å. The Li(1)-O(2) bond length is 2.07 Å. The Li(1)-O(4) bond length is 2.43 Å. There is one shorter (2.16 Å) and one longer (2.39 Å) Li(1)-O(10) bond length. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(10), one O(12), and one O(4) atom. The Li(2)-O(10) bond length is 2.02 Å. The Li(2)-O(12) bond length is 2.14 Å. The Li(2)-O(4) bond length is 2.03 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(13), one O(5), one O(7), one O(9), and two equivalent O(6) atoms to form distorted FeO6 pentagonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with four equivalent P(4)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and an edgeedge with one Fe(1)O6 pentagonal pyramid. The Fe(1)-O(13) bond length is 2.10 Å. The Fe(1)-O(5) bond length is 2.08 Å. The Fe(1)-O(7) bond length is 2.33 Å. The Fe(1)-O(9) bond length is 2.16 Å. There is one shorter (2.14 Å) and one longer (2.42 Å) Fe(1)-O(6) bond length. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(14), one O(2), one O(3), and one O(4) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one Fe(3)O6 octahedra. The Fe(2)-O(1) bond length is 2.18 Å. The Fe(2)-O(12) bond length is 2.22 Å. The Fe(2)-O(14) bond length is 2.05 Å. The Fe(2)-O(2) bond length is 2.19 Å. The Fe(2)-O(3) bond length is 2.16 Å. The Fe(2)-O(4) bond length is 2.24 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(13), one O(3), one O(5), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O6 pentagonal pyramids. The Fe(3)-O(1) bond length is 2.20 Å. The Fe(3)-O(13) bond length is 2.16 Å. The Fe(3)-O(3) bond length is 2.16 Å. The Fe(3)-O(5) bond length is 2.19 Å. The Fe(3)-O(7) bond length is 2.14 Å. The Fe(3)-O(9) bond length is 2.16 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, a cornercorner with one Fe(1)O6 pentagonal pyramid, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-58°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.53 Å. The P(1)-O(8) bond length is 1.62 Å. In the second P site, P(2) is bonded to one O(11), one O(14), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, a cornercorner with one Fe(1)O6 pentagonal pyramid, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-53°. The P(2)-O(11) bond length is 1.61 Å. The P(2)-O(14) bond length is 1.51 Å. The P(2)-O(3) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(10), one O(12), one O(2), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-56°. The P(3)-O(10) bond length is 1.54 Å. The P(3)-O(12) bond length is 1.54 Å. The P(3)-O(2) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.62 Å. In the fourth P site, P(4) is bonded to one O(11), one O(13), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(1)O6 pentagonal pyramids, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-52°. The P(4)-O(11) bond length is 1.61 Å. The P(4)-O(13) bond length is 1.55 Å. The P(4)-O(6) bond length is 1.53 Å. The P(4)-O(9) bond length is 1.52 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(2), two equivalent Li(1), and one P(3) atom to form edge-sharing OLi3P trigonal pyramids. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom.

[CIF] data_Li2Fe3(P2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.294 _cell_length_b 6.609 _cell_length_c 16.032 _cell_angle_alpha 81.550 _cell_angle_beta 82.377 _cell_angle_gamma 72.019 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Fe3(P2O7)2 _chemical_formula_sum 'Li4 Fe6 P8 O28' _cell_volume 525.422 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.068 0.233 0.991 1.0 Li Li1 1 0.363 0.696 0.120 1.0 Li Li2 1 0.637 0.304 0.880 1.0 Li Li3 1 0.932 0.767 0.009 1.0 Fe Fe4 1 0.162 0.288 0.576 1.0 Fe Fe5 1 0.035 0.624 0.812 1.0 Fe Fe6 1 0.253 0.971 0.333 1.0 Fe Fe7 1 0.747 0.029 0.667 1.0 Fe Fe8 1 0.965 0.376 0.188 1.0 Fe Fe9 1 0.838 0.712 0.424 1.0 P P10 1 0.166 0.093 0.788 1.0 P P11 1 0.369 0.443 0.318 1.0 P P12 1 0.563 0.248 0.075 1.0 P P13 1 0.281 0.782 0.538 1.0 P P14 1 0.719 0.218 0.462 1.0 P P15 1 0.437 0.752 0.925 1.0 P P16 1 0.631 0.557 0.682 1.0 P P17 1 0.834 0.907 0.212 1.0 O O18 1 0.029 0.033 0.221 1.0 O O19 1 0.256 0.329 0.077 1.0 O O20 1 0.216 0.303 0.290 1.0 O O21 1 0.023 0.284 0.840 1.0 O O22 1 0.181 0.660 0.341 1.0 O O23 1 0.137 0.616 0.534 1.0 O O24 1 0.330 0.142 0.706 1.0 O O25 1 0.606 0.061 0.154 1.0 O O26 1 0.107 0.975 0.581 1.0 O O27 1 0.708 0.143 0.995 1.0 O O28 1 0.464 0.321 0.408 1.0 O O29 1 0.315 0.579 0.910 1.0 O O30 1 0.574 0.159 0.548 1.0 O O31 1 0.602 0.469 0.257 1.0 O O32 1 0.398 0.531 0.743 1.0 O O33 1 0.426 0.841 0.452 1.0 O O34 1 0.685 0.421 0.090 1.0 O O35 1 0.536 0.679 0.592 1.0 O O36 1 0.292 0.857 0.005 1.0 O O37 1 0.893 0.025 0.419 1.0 O O38 1 0.394 0.939 0.846 1.0 O O39 1 0.670 0.858 0.294 1.0 O O40 1 0.863 0.384 0.466 1.0 O O41 1 0.819 0.340 0.659 1.0 O O42 1 0.977 0.716 0.160 1.0 O O43 1 0.784 0.697 0.710 1.0 O O44 1 0.744 0.671 0.923 1.0 O O45 1 0.971 0.967 0.779 1.0 [/CIF]

LiV2P4(HO8)2

P1

triclinic

LiV2P4(HO8)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(18), one O(21), one O(24), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(15), one O(23), and one O(26) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(16), one O(17), one O(2), one O(29), one O(31), and one O(4) atom to form VO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. In the second V site, V(2) is bonded to one O(12), one O(13), one O(20), one O(21), one O(25), and one O(8) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, a cornercorner with one Li(1)O5 trigonal bipyramid, and a cornercorner with one Li(2)O5 trigonal bipyramid. In the third V site, V(3) is bonded to one O(1), one O(11), one O(14), one O(19), one O(22), and one O(32) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. In the fourth V site, V(4) is bonded to one O(15), one O(18), one O(26), one O(28), one O(5), and one O(7) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, an edgeedge with one Li(1)O5 trigonal bipyramid, and an edgeedge with one Li(2)O5 trigonal bipyramid. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(22), one O(3), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(4)O6 octahedra, and a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 15-46°. In the second P site, P(2) is bonded to one O(1), one O(12), one O(2), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 13-51°. In the third P site, P(3) is bonded to one O(13), one O(16), one O(5), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(4)O6 octahedra, and a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-44°. In the fourth P site, P(4) is bonded to one O(10), one O(14), one O(15), and one O(29) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(4)O6 octahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-47°. In the fifth P site, P(5) is bonded to one O(17), one O(20), one O(23), and one O(28) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(4)O6 octahedra, and a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 16-44°. In the sixth P site, P(6) is bonded to one O(18), one O(19), one O(24), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(4)O6 octahedra, and an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-48°. In the seventh P site, P(7) is bonded to one O(21), one O(27), one O(31), and one O(32) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 11-52°. In the eighth P site, P(8) is bonded to one O(11), one O(25), one O(26), and one O(30) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(4)O6 octahedra, and a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 15-46°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(23) and one O(9) atom. In the second H site, H(2) is bonded in a linear geometry to one O(10) and one O(24) atom. In the third H site, H(3) is bonded in a linear geometry to one O(27) and one O(6) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(3) and one O(30) atom. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one V(3) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one H(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(1) and one P(6) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(4) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one H(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one V(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a linear geometry to one V(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one P(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one P(4), and one H(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(8) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(3) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a T-shaped geometry to one Li(2), one V(4), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a linear geometry to one V(1) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a T-shaped geometry to one Li(1), one V(4), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one V(3) and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(7) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(1) atom. In the twenty-third O site, O(23) is bonded in a trigonal non-coplanar geometry to one Li(2), one P(5), and one H(1) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one P(6), and one H(2) atom. In the twenty-fifth O site, O(25) is bonded in a linear geometry to one V(2) and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted T-shaped geometry to one Li(2), one V(4), and one P(8) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one P(7) and one H(3) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 150 degrees geometry to one V(4) and one P(5) atom. In the twenty-ninth O site, O(29) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(4) atom. In the thirtieth O site, O(30) is bonded in a bent 120 degrees geometry to one P(8) and one H(4) atom. In the thirty-first O site, O(31) is bonded in a bent 150 degrees geometry to one V(1) and one P(7) atom. In the thirty-second O site, O(32) is bonded in a linear geometry to one V(3) and one P(7) atom.

LiV2P4(HO8)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(18), one O(21), one O(24), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Li(1)-O(18) bond length is 1.99 Å. The Li(1)-O(21) bond length is 1.97 Å. The Li(1)-O(24) bond length is 2.22 Å. The Li(1)-O(7) bond length is 2.13 Å. The Li(1)-O(9) bond length is 1.96 Å. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(15), one O(23), and one O(26) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. The Li(2)-O(10) bond length is 2.23 Å. The Li(2)-O(12) bond length is 1.98 Å. The Li(2)-O(15) bond length is 1.99 Å. The Li(2)-O(23) bond length is 1.94 Å. The Li(2)-O(26) bond length is 2.11 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(16), one O(17), one O(2), one O(29), one O(31), and one O(4) atom to form VO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The V(1)-O(16) bond length is 1.88 Å. The V(1)-O(17) bond length is 1.85 Å. The V(1)-O(2) bond length is 1.91 Å. The V(1)-O(29) bond length is 1.96 Å. The V(1)-O(31) bond length is 1.87 Å. The V(1)-O(4) bond length is 1.92 Å. In the second V site, V(2) is bonded to one O(12), one O(13), one O(20), one O(21), one O(25), and one O(8) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, a cornercorner with one Li(1)O5 trigonal bipyramid, and a cornercorner with one Li(2)O5 trigonal bipyramid. The V(2)-O(12) bond length is 2.04 Å. The V(2)-O(13) bond length is 1.98 Å. The V(2)-O(20) bond length is 1.96 Å. The V(2)-O(21) bond length is 2.02 Å. The V(2)-O(25) bond length is 1.87 Å. The V(2)-O(8) bond length is 1.86 Å. In the third V site, V(3) is bonded to one O(1), one O(11), one O(14), one O(19), one O(22), and one O(32) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The V(3)-O(1) bond length is 1.89 Å. The V(3)-O(11) bond length is 1.94 Å. The V(3)-O(14) bond length is 1.92 Å. The V(3)-O(19) bond length is 1.89 Å. The V(3)-O(22) bond length is 1.90 Å. The V(3)-O(32) bond length is 1.87 Å. In the fourth V site, V(4) is bonded to one O(15), one O(18), one O(26), one O(28), one O(5), and one O(7) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, an edgeedge with one Li(1)O5 trigonal bipyramid, and an edgeedge with one Li(2)O5 trigonal bipyramid. The V(4)-O(15) bond length is 1.95 Å. The V(4)-O(18) bond length is 1.94 Å. The V(4)-O(26) bond length is 2.00 Å. The V(4)-O(28) bond length is 1.88 Å. The V(4)-O(5) bond length is 1.91 Å. The V(4)-O(7) bond length is 1.99 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(22), one O(3), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(4)O6 octahedra, and a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 15-46°. The P(1)-O(22) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.49 Å. The P(1)-O(7) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(1), one O(12), one O(2), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 13-51°. The P(2)-O(1) bond length is 1.55 Å. The P(2)-O(12) bond length is 1.56 Å. The P(2)-O(2) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(13), one O(16), one O(5), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(4)O6 octahedra, and a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-44°. The P(3)-O(13) bond length is 1.52 Å. The P(3)-O(16) bond length is 1.55 Å. The P(3)-O(5) bond length is 1.55 Å. The P(3)-O(9) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(10), one O(14), one O(15), and one O(29) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(4)O6 octahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-47°. The P(4)-O(10) bond length is 1.55 Å. The P(4)-O(14) bond length is 1.54 Å. The P(4)-O(15) bond length is 1.54 Å. The P(4)-O(29) bond length is 1.54 Å. In the fifth P site, P(5) is bonded to one O(17), one O(20), one O(23), and one O(28) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(4)O6 octahedra, and a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 16-44°. The P(5)-O(17) bond length is 1.56 Å. The P(5)-O(20) bond length is 1.53 Å. The P(5)-O(23) bond length is 1.52 Å. The P(5)-O(28) bond length is 1.56 Å. In the sixth P site, P(6) is bonded to one O(18), one O(19), one O(24), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(4)O6 octahedra, and an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-48°. The P(6)-O(18) bond length is 1.55 Å. The P(6)-O(19) bond length is 1.56 Å. The P(6)-O(24) bond length is 1.52 Å. The P(6)-O(4) bond length is 1.56 Å. In the seventh P site, P(7) is bonded to one O(21), one O(27), one O(31), and one O(32) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 11-52°. The P(7)-O(21) bond length is 1.57 Å. The P(7)-O(27) bond length is 1.49 Å. The P(7)-O(31) bond length is 1.58 Å. The P(7)-O(32) bond length is 1.57 Å. In the eighth P site, P(8) is bonded to one O(11), one O(25), one O(26), and one O(30) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(4)O6 octahedra, and a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 15-46°. The P(8)-O(11) bond length is 1.56 Å. The P(8)-O(25) bond length is 1.56 Å. The P(8)-O(26) bond length is 1.55 Å. The P(8)-O(30) bond length is 1.52 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(23) and one O(9) atom. The H(1)-O(23) bond length is 1.39 Å. The H(1)-O(9) bond length is 1.07 Å. In the second H site, H(2) is bonded in a linear geometry to one O(10) and one O(24) atom. The H(2)-O(10) bond length is 1.10 Å. The H(2)-O(24) bond length is 1.32 Å. In the third H site, H(3) is bonded in a linear geometry to one O(27) and one O(6) atom. The H(3)-O(27) bond length is 1.37 Å. The H(3)-O(6) bond length is 1.08 Å. In the fourth H site, H(4) is bonded in a linear geometry to one O(3) and one O(30) atom. The H(4)-O(3) bond length is 1.33 Å. The H(4)-O(30) bond length is 1.10 Å. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one V(3) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one H(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(1) and one P(6) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(4) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one H(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one V(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a linear geometry to one V(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one P(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one P(4), and one H(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(8) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(3) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a T-shaped geometry to one Li(2), one V(4), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a linear geometry to one V(1) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a T-shaped geometry to one Li(1), one V(4), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one V(3) and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(7) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(1) atom. In the twenty-third O site, O(23) is bonded in a trigonal non-coplanar geometry to one Li(2), one P(5), and one H(1) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one P(6), and one H(2) atom. In the twenty-fifth O site, O(25) is bonded in a linear geometry to one V(2) and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted T-shaped geometry to one Li(2), one V(4), and one P(8) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one P(7) and one H(3) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 150 degrees geometry to one V(4) and one P(5) atom. In the twenty-ninth O site, O(29) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(4) atom. In the thirtieth O site, O(30) is bonded in a bent 120 degrees geometry to one P(8) and one H(4) atom. In the thirty-first O site, O(31) is bonded in a bent 150 degrees geometry to one V(1) and one P(7) atom. In the thirty-second O site, O(32) is bonded in a linear geometry to one V(3) and one P(7) atom.

[CIF] data_LiV2P4(HO8)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.345 _cell_length_b 9.236 _cell_length_c 9.286 _cell_angle_alpha 116.392 _cell_angle_beta 97.591 _cell_angle_gamma 97.376 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV2P4(HO8)2 _chemical_formula_sum 'Li2 V4 P8 H4 O32' _cell_volume 546.701 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.649 0.731 0.363 1.0 Li Li1 1 0.351 0.263 0.633 1.0 V V2 1 0.996 0.499 1.000 1.0 V V3 1 0.502 0.500 0.501 1.0 V V4 1 0.504 0.000 1.000 1.0 V V5 1 0.998 0.001 0.500 1.0 P P6 1 0.771 0.886 0.741 1.0 P P7 1 0.232 0.612 0.764 1.0 P P8 1 0.259 0.734 0.386 1.0 P P9 1 0.265 0.238 0.894 1.0 P P10 1 0.734 0.262 0.614 1.0 P P11 1 0.729 0.758 0.107 1.0 P P12 1 0.775 0.388 0.241 1.0 P P13 1 0.235 0.113 0.261 1.0 H H14 1 0.487 0.979 0.487 1.0 H H15 1 0.492 0.484 0.991 1.0 H H16 1 0.011 0.512 0.520 1.0 H H17 1 0.009 0.010 0.016 1.0 O O18 1 0.349 0.791 0.852 1.0 O O19 1 0.174 0.567 0.897 1.0 O O20 1 0.948 0.910 0.856 1.0 O O21 1 0.860 0.662 0.996 1.0 O O22 1 0.135 0.837 0.497 1.0 O O23 1 0.054 0.599 0.650 1.0 O O24 1 0.808 0.920 0.596 1.0 O O25 1 0.650 0.705 0.652 1.0 O O26 1 0.444 0.850 0.402 1.0 O O27 1 0.446 0.352 0.903 1.0 O O28 1 0.367 0.003 0.165 1.0 O O29 1 0.356 0.492 0.670 1.0 O O30 1 0.315 0.605 0.432 1.0 O O31 1 0.322 0.105 0.938 1.0 O O32 1 0.162 0.158 0.712 1.0 O O33 1 0.148 0.653 0.206 1.0 O O34 1 0.852 0.347 0.795 1.0 O O35 1 0.838 0.842 0.288 1.0 O O36 1 0.678 0.894 0.062 1.0 O O37 1 0.687 0.395 0.568 1.0 O O38 1 0.643 0.505 0.329 1.0 O O39 1 0.633 0.995 0.834 1.0 O O40 1 0.555 0.146 0.596 1.0 O O41 1 0.554 0.644 0.095 1.0 O O42 1 0.352 0.294 0.349 1.0 O O43 1 0.192 0.078 0.403 1.0 O O44 1 0.949 0.405 0.355 1.0 O O45 1 0.865 0.163 0.506 1.0 O O46 1 0.140 0.337 0.005 1.0 O O47 1 0.053 0.093 0.149 1.0 O O48 1 0.827 0.433 0.104 1.0 O O49 1 0.653 0.208 0.148 1.0 [/CIF]

Fe2CoSe4

Cm

monoclinic

Fe2CoSe4 crystallizes in the monoclinic Cm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form FeSe6 octahedra that share corners with six equivalent Fe(2)Se6 octahedra, corners with six equivalent Co(1)Se6 octahedra, edges with two equivalent Fe(1)Se6 octahedra, a faceface with one Fe(2)Se6 octahedra, and a faceface with one Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(4), two equivalent Se(2), and two equivalent Se(3) atoms to form FeSe6 octahedra that share corners with six equivalent Fe(1)Se6 octahedra, edges with two equivalent Fe(2)Se6 octahedra, edges with four equivalent Co(1)Se6 octahedra, and a faceface with one Fe(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. Co(1) is bonded to one Se(2), one Se(3), two equivalent Se(1), and two equivalent Se(4) atoms to form distorted CoSe6 octahedra that share corners with six equivalent Fe(1)Se6 octahedra, edges with two equivalent Co(1)Se6 octahedra, edges with four equivalent Fe(2)Se6 octahedra, and a faceface with one Fe(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Co(1) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Co(1) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), and one Co(1) atom. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one Fe(2), two equivalent Fe(1), and two equivalent Co(1) atoms.

Fe2CoSe4 crystallizes in the monoclinic Cm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form FeSe6 octahedra that share corners with six equivalent Fe(2)Se6 octahedra, corners with six equivalent Co(1)Se6 octahedra, edges with two equivalent Fe(1)Se6 octahedra, a faceface with one Fe(2)Se6 octahedra, and a faceface with one Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Fe(1)-Se(1) bond length is 2.48 Å. The Fe(1)-Se(2) bond length is 2.44 Å. Both Fe(1)-Se(3) bond lengths are 2.48 Å. Both Fe(1)-Se(4) bond lengths are 2.48 Å. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(4), two equivalent Se(2), and two equivalent Se(3) atoms to form FeSe6 octahedra that share corners with six equivalent Fe(1)Se6 octahedra, edges with two equivalent Fe(2)Se6 octahedra, edges with four equivalent Co(1)Se6 octahedra, and a faceface with one Fe(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Fe(2)-Se(1) bond length is 2.39 Å. The Fe(2)-Se(4) bond length is 2.47 Å. Both Fe(2)-Se(2) bond lengths are 2.37 Å. Both Fe(2)-Se(3) bond lengths are 2.49 Å. Co(1) is bonded to one Se(2), one Se(3), two equivalent Se(1), and two equivalent Se(4) atoms to form distorted CoSe6 octahedra that share corners with six equivalent Fe(1)Se6 octahedra, edges with two equivalent Co(1)Se6 octahedra, edges with four equivalent Fe(2)Se6 octahedra, and a faceface with one Fe(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. The Co(1)-Se(2) bond length is 2.38 Å. The Co(1)-Se(3) bond length is 2.45 Å. Both Co(1)-Se(1) bond lengths are 2.36 Å. Both Co(1)-Se(4) bond lengths are 2.51 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Co(1) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Co(1) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), and one Co(1) atom. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one Fe(2), two equivalent Fe(1), and two equivalent Co(1) atoms.

[CIF] data_Fe2CoSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.314 _cell_length_b 6.314 _cell_length_c 6.184 _cell_angle_alpha 62.082 _cell_angle_beta 62.082 _cell_angle_gamma 32.620 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2CoSe4 _chemical_formula_sum 'Fe2 Co1 Se4' _cell_volume 116.004 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.500 0.500 0.503 1.0 Fe Fe1 1 0.759 0.759 0.218 1.0 Co Co2 1 0.240 0.240 0.783 1.0 Se Se3 1 0.621 0.621 0.045 1.0 Se Se4 1 0.378 0.378 0.954 1.0 Se Se5 1 0.137 0.137 0.525 1.0 Se Se6 1 0.865 0.865 0.472 1.0 [/CIF]

HoMn2ZnO6

Pmn2_1

orthorhombic

HoMn2ZnO6 crystallizes in the orthorhombic Pmn2_1 space group. Ho(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 35-40°. Zn(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ho(1), two equivalent Mn(1), and one Zn(1) atom to form distorted corner-sharing OHoMn2Zn trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ho(1), two equivalent Mn(1), and one Zn(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ho(1), two equivalent Mn(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded to one Ho(1), two equivalent Mn(1), and one Zn(1) atom to form distorted corner-sharing OHoMn2Zn tetrahedra.

HoMn2ZnO6 crystallizes in the orthorhombic Pmn2_1 space group. Ho(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. The Ho(1)-O(1) bond length is 2.23 Å. The Ho(1)-O(4) bond length is 2.27 Å. Both Ho(1)-O(2) bond lengths are 2.22 Å. There are two shorter (2.47 Å) and two longer (2.70 Å) Ho(1)-O(3) bond lengths. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 35-40°. The Mn(1)-O(1) bond length is 2.00 Å. The Mn(1)-O(4) bond length is 2.04 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Mn(1)-O(2) bond length. There is one shorter (1.99 Å) and one longer (2.04 Å) Mn(1)-O(3) bond length. Zn(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. The Zn(1)-O(1) bond length is 2.25 Å. The Zn(1)-O(4) bond length is 2.03 Å. Both Zn(1)-O(2) bond lengths are 2.52 Å. Both Zn(1)-O(3) bond lengths are 2.14 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ho(1), two equivalent Mn(1), and one Zn(1) atom to form distorted corner-sharing OHoMn2Zn trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ho(1), two equivalent Mn(1), and one Zn(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ho(1), two equivalent Mn(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded to one Ho(1), two equivalent Mn(1), and one Zn(1) atom to form distorted corner-sharing OHoMn2Zn tetrahedra.

[CIF] data_HoMn2ZnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.180 _cell_length_b 5.398 _cell_length_c 7.650 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoMn2ZnO6 _chemical_formula_sum 'Ho2 Mn4 Zn2 O12' _cell_volume 213.877 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.018 0.685 0.000 1.0 Ho Ho1 1 0.518 0.315 0.500 1.0 Mn Mn2 1 1.000 0.240 0.750 1.0 Mn Mn3 1 1.000 0.240 0.250 1.0 Mn Mn4 1 0.500 0.760 0.250 1.0 Mn Mn5 1 0.500 0.760 0.750 1.0 Zn Zn6 1 0.491 0.206 0.000 1.0 Zn Zn7 1 0.991 0.794 0.500 1.0 O O8 1 0.106 0.195 0.500 1.0 O O9 1 0.197 0.947 0.811 1.0 O O10 1 0.197 0.947 0.189 1.0 O O11 1 0.309 0.441 0.811 1.0 O O12 1 0.309 0.441 0.189 1.0 O O13 1 0.374 0.713 0.500 1.0 O O14 1 0.606 0.805 0.000 1.0 O O15 1 0.697 0.053 0.311 1.0 O O16 1 0.697 0.053 0.689 1.0 O O17 1 0.809 0.559 0.689 1.0 O O18 1 0.809 0.559 0.311 1.0 O O19 1 0.874 0.287 0.000 1.0 [/CIF]

NdSb2

Cmce

orthorhombic

NdSb2 crystallizes in the orthorhombic Cmce space group. Nd(1) is bonded in a 9-coordinate geometry to four equivalent Sb(2) and five equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to five equivalent Nd(1) and one Sb(1) atom. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Sb(2) atoms.

NdSb2 crystallizes in the orthorhombic Cmce space group. Nd(1) is bonded in a 9-coordinate geometry to four equivalent Sb(2) and five equivalent Sb(1) atoms. There are two shorter (3.34 Å) and two longer (3.42 Å) Nd(1)-Sb(2) bond lengths. There are a spread of Nd(1)-Sb(1) bond distances ranging from 3.17-3.51 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to five equivalent Nd(1) and one Sb(1) atom. The Sb(1)-Sb(1) bond length is 2.82 Å. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Sb(2) atoms. There are two shorter (3.06 Å) and two longer (3.14 Å) Sb(2)-Sb(2) bond lengths.

[CIF] data_NdSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.386 _cell_length_b 4.386 _cell_length_c 18.563 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 91.465 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdSb2 _chemical_formula_sum 'Nd4 Sb8' _cell_volume 356.992 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.361 0.361 0.888 1.0 Nd Nd1 1 0.639 0.639 0.112 1.0 Nd Nd2 1 0.139 0.139 0.388 1.0 Nd Nd3 1 0.861 0.861 0.612 1.0 Sb Sb4 1 0.367 0.367 0.562 1.0 Sb Sb5 1 0.633 0.633 0.438 1.0 Sb Sb6 1 0.133 0.133 0.062 1.0 Sb Sb7 1 0.867 0.867 0.938 1.0 Sb Sb8 1 0.377 0.877 0.750 1.0 Sb Sb9 1 0.123 0.623 0.250 1.0 Sb Sb10 1 0.623 0.123 0.250 1.0 Sb Sb11 1 0.877 0.377 0.750 1.0 [/CIF]

K3AlH6

I4/mmm

tetragonal

K3AlH6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent H(1) and four equivalent H(2) atoms to form distorted KH8 hexagonal bipyramids that share corners with four equivalent K(1)H8 hexagonal bipyramids, edges with six equivalent K(1)H8 hexagonal bipyramids, and edges with four equivalent Al(1)H6 octahedra. In the second K site, K(2) is bonded in a linear geometry to two equivalent H(2) atoms. Al(1) is bonded to two equivalent H(2) and four equivalent H(1) atoms to form AlH6 octahedra that share edges with eight equivalent K(1)H8 hexagonal bipyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted trigonal planar geometry to two equivalent K(1) and one Al(1) atom. In the second H site, H(2) is bonded to one K(2), four equivalent K(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing HK5Al octahedra. The corner-sharing octahedral tilt angles range from 0-15°.

K3AlH6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent H(1) and four equivalent H(2) atoms to form distorted KH8 hexagonal bipyramids that share corners with four equivalent K(1)H8 hexagonal bipyramids, edges with six equivalent K(1)H8 hexagonal bipyramids, and edges with four equivalent Al(1)H6 octahedra. All K(1)-H(1) bond lengths are 2.60 Å. All K(1)-H(2) bond lengths are 2.95 Å. In the second K site, K(2) is bonded in a linear geometry to two equivalent H(2) atoms. Both K(2)-H(2) bond lengths are 2.69 Å. Al(1) is bonded to two equivalent H(2) and four equivalent H(1) atoms to form AlH6 octahedra that share edges with eight equivalent K(1)H8 hexagonal bipyramids. Both Al(1)-H(2) bond lengths are 1.93 Å. All Al(1)-H(1) bond lengths are 1.73 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted trigonal planar geometry to two equivalent K(1) and one Al(1) atom. In the second H site, H(2) is bonded to one K(2), four equivalent K(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing HK5Al octahedra. The corner-sharing octahedral tilt angles range from 0-15°.

[CIF] data_K3AlH6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.203 _cell_length_b 6.203 _cell_length_c 6.203 _cell_angle_alpha 123.708 _cell_angle_beta 123.708 _cell_angle_gamma 83.689 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3AlH6 _chemical_formula_sum 'K3 Al1 H6' _cell_volume 158.292 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.250 0.750 0.500 1.0 K K1 1 0.750 0.250 0.500 1.0 K K2 1 0.500 0.500 0.000 1.0 Al Al3 1 0.000 0.000 0.000 1.0 H H4 1 0.000 0.704 0.704 1.0 H H5 1 0.704 0.000 0.704 1.0 H H6 1 0.296 0.000 0.296 1.0 H H7 1 0.000 0.296 0.296 1.0 H H8 1 0.209 0.209 0.000 1.0 H H9 1 0.791 0.791 0.000 1.0 [/CIF]

Tm5Tl3

P6_3/mcm

hexagonal

Tm5Tl3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 6-coordinate geometry to six equivalent Tl(1) atoms. In the second Tm site, Tm(2) is bonded in a 5-coordinate geometry to five equivalent Tl(1) atoms. Tl(1) is bonded in a 9-coordinate geometry to four equivalent Tm(1) and five equivalent Tm(2) atoms.

Tm5Tl3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 6-coordinate geometry to six equivalent Tl(1) atoms. All Tm(1)-Tl(1) bond lengths are 3.15 Å. In the second Tm site, Tm(2) is bonded in a 5-coordinate geometry to five equivalent Tl(1) atoms. There are a spread of Tm(2)-Tl(1) bond distances ranging from 3.09-3.57 Å. Tl(1) is bonded in a 9-coordinate geometry to four equivalent Tm(1) and five equivalent Tm(2) atoms.

[CIF] data_Tm5Tl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.522 _cell_length_b 8.828 _cell_length_c 8.828 _cell_angle_alpha 119.999 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm5Tl3 _chemical_formula_sum 'Tm10 Tl6' _cell_volume 440.163 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.500 0.333 0.667 1.0 Tm Tm1 1 0.500 0.667 0.333 1.0 Tm Tm2 1 1.000 0.667 0.333 1.0 Tm Tm3 1 1.000 0.333 0.667 1.0 Tm Tm4 1 0.750 0.236 1.000 1.0 Tm Tm5 1 0.750 0.764 0.764 1.0 Tm Tm6 1 0.750 1.000 0.236 1.0 Tm Tm7 1 0.250 0.764 1.000 1.0 Tm Tm8 1 0.250 0.236 0.236 1.0 Tm Tm9 1 0.250 0.000 0.764 1.0 Tl Tl10 1 0.750 0.599 1.000 1.0 Tl Tl11 1 0.750 0.401 0.401 1.0 Tl Tl12 1 0.750 1.000 0.599 1.0 Tl Tl13 1 0.250 0.401 0.000 1.0 Tl Tl14 1 0.250 0.599 0.599 1.0 Tl Tl15 1 0.250 0.000 0.401 1.0 [/CIF]

TbNd3Fe34

Cm

monoclinic

TbNd3Fe34 crystallizes in the monoclinic Cm space group. Tb(1) is bonded in a 19-coordinate geometry to one Fe(13), one Fe(3), one Fe(7), one Fe(8), one Fe(9), two equivalent Fe(1), two equivalent Fe(11), two equivalent Fe(18), two equivalent Fe(19), two equivalent Fe(21), and four equivalent Fe(5) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 19-coordinate geometry to one Fe(10), one Fe(14), one Fe(4), one Fe(7), one Fe(8), two equivalent Fe(12), two equivalent Fe(17), two equivalent Fe(2), two equivalent Fe(20), two equivalent Fe(22), and four equivalent Fe(6) atoms. In the second Nd site, Nd(2) is bonded in a 19-coordinate geometry to one Fe(15), one Fe(3), one Fe(4), one Fe(7), one Fe(9), two equivalent Fe(12), two equivalent Fe(17), two equivalent Fe(19), two equivalent Fe(21), two equivalent Fe(5), and four equivalent Fe(1) atoms. In the third Nd site, Nd(3) is bonded in a 19-coordinate geometry to one Fe(10), one Fe(16), one Fe(3), one Fe(4), one Fe(8), two equivalent Fe(11), two equivalent Fe(18), two equivalent Fe(20), two equivalent Fe(22), two equivalent Fe(6), and four equivalent Fe(2) atoms. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Tb(1), two equivalent Nd(2), one Fe(12), one Fe(15), one Fe(17), one Fe(21), one Fe(5), one Fe(7), one Fe(9), and two equivalent Fe(19) atoms to form FeTbNd2Fe9 cuboctahedra that share a cornercorner with one Fe(8)TbNd2Fe9 cuboctahedra, a cornercorner with one Fe(9)TbNdFe10 cuboctahedra, corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(6)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(7)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(5)Tb2NdFe9 cuboctahedra, an edgeedge with one Fe(12)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(4)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(5)Tb2NdFe9 cuboctahedra, an edgeedge with one Fe(3)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(11)TbNdFe10 cuboctahedra, an edgeedge with one Fe(9)TbNdFe10 cuboctahedra, edges with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, a faceface with one Fe(4)Nd3Fe9 cuboctahedra, a faceface with one Fe(3)TbNd2Fe9 cuboctahedra, a faceface with one Fe(7)TbNd2Fe9 cuboctahedra, a faceface with one Fe(9)TbNdFe10 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, and faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Nd(1), two equivalent Nd(3), one Fe(10), one Fe(11), one Fe(16), one Fe(18), one Fe(22), one Fe(6), one Fe(8), and two equivalent Fe(20) atoms to form FeNd3Fe9 cuboctahedra that share a cornercorner with one Fe(10)Nd2Fe10 cuboctahedra, a cornercorner with one Fe(7)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(2)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, corners with two equivalent Fe(8)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(6)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(10)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(12)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(4)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(6)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(3)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(11)TbNdFe10 cuboctahedra, edges with two equivalent Fe(2)Nd3Fe9 cuboctahedra, a faceface with one Fe(10)Nd2Fe10 cuboctahedra, a faceface with one Fe(4)Nd3Fe9 cuboctahedra, a faceface with one Fe(3)TbNd2Fe9 cuboctahedra, a faceface with one Fe(8)TbNd2Fe9 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. In the third Fe site, Fe(3) is bonded to one Tb(1), one Nd(2), one Nd(3), one Fe(16), two equivalent Fe(11), two equivalent Fe(18), two equivalent Fe(21), and two equivalent Fe(5) atoms to form FeTbNd2Fe9 cuboctahedra that share corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(4)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(6)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(8)TbNd2Fe9 cuboctahedra, corners with three equivalent Fe(9)TbNdFe10 cuboctahedra, corners with four equivalent Fe(5)Tb2NdFe9 cuboctahedra, an edgeedge with one Fe(10)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(7)TbNd2Fe9 cuboctahedra, edges with two equivalent Fe(2)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, edges with two equivalent Fe(11)TbNdFe10 cuboctahedra, a faceface with one Fe(8)TbNd2Fe9 cuboctahedra, a faceface with one Fe(9)TbNdFe10 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. In the fourth Fe site, Fe(4) is bonded to one Nd(1), one Nd(2), one Nd(3), one Fe(15), two equivalent Fe(12), two equivalent Fe(17), two equivalent Fe(22), and two equivalent Fe(6) atoms to form FeNd3Fe9 cuboctahedra that share corners with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, corners with two equivalent Fe(3)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(7)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(10)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(6)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(8)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(9)TbNdFe10 cuboctahedra, edges with two equivalent Fe(12)Nd2Fe10 cuboctahedra, edges with two equivalent Fe(2)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, a faceface with one Fe(10)Nd2Fe10 cuboctahedra, a faceface with one Fe(7)TbNd2Fe9 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra, and faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra. In the fifth Fe site, Fe(5) is bonded to two equivalent Tb(1), one Nd(2), one Fe(1), one Fe(11), one Fe(13), one Fe(18), one Fe(19), one Fe(3), one Fe(9), and two equivalent Fe(21) atoms to form FeTb2NdFe9 cuboctahedra that share a cornercorner with one Fe(4)Nd3Fe9 cuboctahedra, a cornercorner with one Fe(9)TbNdFe10 cuboctahedra, corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(2)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, corners with two equivalent Fe(3)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(1)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(12)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(1)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(7)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(8)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(11)TbNdFe10 cuboctahedra, an edgeedge with one Fe(9)TbNdFe10 cuboctahedra, edges with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, a faceface with one Fe(3)TbNd2Fe9 cuboctahedra, a faceface with one Fe(7)TbNd2Fe9 cuboctahedra, a faceface with one Fe(8)TbNd2Fe9 cuboctahedra, a faceface with one Fe(9)TbNdFe10 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. In the sixth Fe site, Fe(6) is bonded to one Nd(3), two equivalent Nd(1), one Fe(10), one Fe(12), one Fe(14), one Fe(17), one Fe(2), one Fe(20), one Fe(4), and two equivalent Fe(22) atoms to form FeNd3Fe9 cuboctahedra that share a cornercorner with one Fe(10)Nd2Fe10 cuboctahedra, a cornercorner with one Fe(3)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(4)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(6)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(2)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(10)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(12)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(2)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(7)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(8)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(11)TbNdFe10 cuboctahedra, edges with two equivalent Fe(6)Nd3Fe9 cuboctahedra, a faceface with one Fe(10)Nd2Fe10 cuboctahedra, a faceface with one Fe(4)Nd3Fe9 cuboctahedra, a faceface with one Fe(7)TbNd2Fe9 cuboctahedra, a faceface with one Fe(8)TbNd2Fe9 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, and faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra. In the seventh Fe site, Fe(7) is bonded to one Tb(1), one Nd(1), one Nd(2), one Fe(14), two equivalent Fe(1), two equivalent Fe(12), two equivalent Fe(17), and two equivalent Fe(19) atoms to form FeTbNd2Fe9 cuboctahedra that share corners with two equivalent Fe(2)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(4)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(8)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(9)TbNdFe10 cuboctahedra, corners with four equivalent Fe(1)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(10)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(3)TbNd2Fe9 cuboctahedra, edges with two equivalent Fe(12)Nd2Fe10 cuboctahedra, edges with two equivalent Fe(6)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, a faceface with one Fe(4)Nd3Fe9 cuboctahedra, a faceface with one Fe(9)TbNdFe10 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, and faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra. In the eighth Fe site, Fe(8) is bonded to one Tb(1), one Nd(1), one Nd(3), one Fe(13), two equivalent Fe(11), two equivalent Fe(18), two equivalent Fe(2), and two equivalent Fe(20) atoms to form FeTbNd2Fe9 cuboctahedra that share corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(3)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(7)TbNd2Fe9 cuboctahedra, corners with three equivalent Fe(10)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(2)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(4)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(9)TbNdFe10 cuboctahedra, edges with two equivalent Fe(6)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, edges with two equivalent Fe(11)TbNdFe10 cuboctahedra, a faceface with one Fe(10)Nd2Fe10 cuboctahedra, a faceface with one Fe(3)TbNd2Fe9 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. In the ninth Fe site, Fe(9) is bonded to one Tb(1), one Nd(2), one Fe(13), one Fe(15), two equivalent Fe(1), two equivalent Fe(19), two equivalent Fe(21), and two equivalent Fe(5) atoms to form FeTbNdFe10 cuboctahedra that share corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, corners with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(3)TbNd2Fe9 cuboctahedra, corners with three equivalent Fe(7)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(4)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(8)TbNd2Fe9 cuboctahedra, edges with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, edges with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, a faceface with one Fe(3)TbNd2Fe9 cuboctahedra, a faceface with one Fe(7)TbNd2Fe9 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. In the tenth Fe site, Fe(10) is bonded to one Nd(1), one Nd(3), one Fe(14), one Fe(16), two equivalent Fe(2), two equivalent Fe(20), two equivalent Fe(22), and two equivalent Fe(6) atoms to form FeNd2Fe10 cuboctahedra that share corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(2)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(6)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(4)Nd3Fe9 cuboctahedra, corners with three equivalent Fe(8)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(3)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(7)TbNd2Fe9 cuboctahedra, edges with two equivalent Fe(2)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(6)Nd3Fe9 cuboctahedra, a faceface with one Fe(4)Nd3Fe9 cuboctahedra, a faceface with one Fe(8)TbNd2Fe9 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. In the eleventh Fe site, Fe(11) is bonded to one Tb(1), one Nd(3), one Fe(13), one Fe(16), one Fe(2), one Fe(20), one Fe(21), one Fe(3), one Fe(5), one Fe(8), and two equivalent Fe(18) atoms to form FeTbNdFe10 cuboctahedra that share a cornercorner with one Fe(10)Nd2Fe10 cuboctahedra, a cornercorner with one Fe(4)Nd3Fe9 cuboctahedra, a cornercorner with one Fe(7)TbNd2Fe9 cuboctahedra, a cornercorner with one Fe(9)TbNdFe10 cuboctahedra, corners with two equivalent Fe(2)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(6)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, corners with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, an edgeedge with one Fe(2)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(6)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(5)Tb2NdFe9 cuboctahedra, an edgeedge with one Fe(1)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(3)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(8)TbNd2Fe9 cuboctahedra, a faceface with one Fe(10)Nd2Fe10 cuboctahedra, a faceface with one Fe(3)TbNd2Fe9 cuboctahedra, a faceface with one Fe(8)TbNd2Fe9 cuboctahedra, a faceface with one Fe(9)TbNdFe10 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. In the twelfth Fe site, Fe(12) is bonded to one Nd(1), one Nd(2), one Fe(1), one Fe(14), one Fe(15), one Fe(19), one Fe(22), one Fe(4), one Fe(6), one Fe(7), and two equivalent Fe(17) atoms to form FeNd2Fe10 cuboctahedra that share a cornercorner with one Fe(10)Nd2Fe10 cuboctahedra, a cornercorner with one Fe(3)TbNd2Fe9 cuboctahedra, a cornercorner with one Fe(8)TbNd2Fe9 cuboctahedra, a cornercorner with one Fe(9)TbNdFe10 cuboctahedra, corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(2)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(6)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, corners with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(2)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(4)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(6)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(5)Tb2NdFe9 cuboctahedra, an edgeedge with one Fe(1)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(7)TbNd2Fe9 cuboctahedra, a faceface with one Fe(10)Nd2Fe10 cuboctahedra, a faceface with one Fe(4)Nd3Fe9 cuboctahedra, a faceface with one Fe(7)TbNd2Fe9 cuboctahedra, a faceface with one Fe(9)TbNdFe10 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra, and faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra. In the thirteenth Fe site, Fe(13) is bonded in a 14-coordinate geometry to one Tb(1), one Fe(16), one Fe(8), one Fe(9), two equivalent Fe(11), two equivalent Fe(18), two equivalent Fe(20), two equivalent Fe(21), and two equivalent Fe(5) atoms. In the fourteenth Fe site, Fe(14) is bonded in a 14-coordinate geometry to one Nd(1), one Fe(10), one Fe(15), one Fe(7), two equivalent Fe(12), two equivalent Fe(17), two equivalent Fe(19), two equivalent Fe(22), and two equivalent Fe(6) atoms. In the fifteenth Fe site, Fe(15) is bonded in a 14-coordinate geometry to one Nd(2), one Fe(14), one Fe(4), one Fe(9), two equivalent Fe(1), two equivalent Fe(12), two equivalent Fe(17), two equivalent Fe(19), and two equivalent Fe(22) atoms. In the sixteenth Fe site, Fe(16) is bonded in a 14-coordinate geometry to one Nd(3), one Fe(10), one Fe(13), one Fe(3), two equivalent Fe(11), two equivalent Fe(18), two equivalent Fe(2), two equivalent Fe(20), and two equivalent Fe(21) atoms. In the seventeenth Fe site, Fe(17) is bonded in a 12-coordinate geometry to one Nd(1), one Nd(2), one Fe(1), one Fe(14), one Fe(15), one Fe(19), one Fe(22), one Fe(4), one Fe(6), one Fe(7), and two equivalent Fe(12) atoms. In the eighteenth Fe site, Fe(18) is bonded in a 12-coordinate geometry to one Tb(1), one Nd(3), one Fe(13), one Fe(16), one Fe(2), one Fe(20), one Fe(21), one Fe(3), one Fe(5), one Fe(8), and two equivalent Fe(11) atoms. In the nineteenth Fe site, Fe(19) is bonded in a 12-coordinate geometry to one Tb(1), one Nd(2), one Fe(12), one Fe(14), one Fe(15), one Fe(17), one Fe(19), one Fe(5), one Fe(7), one Fe(9), and two equivalent Fe(1) atoms. In the twentieth Fe site, Fe(20) is bonded in a 12-coordinate geometry to one Nd(1), one Nd(3), one Fe(10), one Fe(11), one Fe(13), one Fe(16), one Fe(18), one Fe(20), one Fe(6), one Fe(8), and two equivalent Fe(2) atoms. In the twenty-first Fe site, Fe(21) is bonded in a 12-coordinate geometry to one Tb(1), one Nd(2), one Fe(1), one Fe(11), one Fe(13), one Fe(16), one Fe(18), one Fe(21), one Fe(3), one Fe(9), and two equivalent Fe(5) atoms. In the twenty-second Fe site, Fe(22) is bonded in a 12-coordinate geometry to one Nd(1), one Nd(3), one Fe(10), one Fe(12), one Fe(14), one Fe(15), one Fe(17), one Fe(2), one Fe(22), one Fe(4), and two equivalent Fe(6) atoms.

TbNd3Fe34 crystallizes in the monoclinic Cm space group. Tb(1) is bonded in a 19-coordinate geometry to one Fe(13), one Fe(3), one Fe(7), one Fe(8), one Fe(9), two equivalent Fe(1), two equivalent Fe(11), two equivalent Fe(18), two equivalent Fe(19), two equivalent Fe(21), and four equivalent Fe(5) atoms. The Tb(1)-Fe(13) bond length is 3.03 Å. The Tb(1)-Fe(3) bond length is 3.09 Å. The Tb(1)-Fe(7) bond length is 3.25 Å. The Tb(1)-Fe(8) bond length is 3.18 Å. The Tb(1)-Fe(9) bond length is 3.29 Å. Both Tb(1)-Fe(1) bond lengths are 3.09 Å. Both Tb(1)-Fe(11) bond lengths are 3.29 Å. Both Tb(1)-Fe(18) bond lengths are 3.05 Å. Both Tb(1)-Fe(19) bond lengths are 3.05 Å. Both Tb(1)-Fe(21) bond lengths are 3.05 Å. There are two shorter (3.20 Å) and two longer (3.27 Å) Tb(1)-Fe(5) bond lengths. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 19-coordinate geometry to one Fe(10), one Fe(14), one Fe(4), one Fe(7), one Fe(8), two equivalent Fe(12), two equivalent Fe(17), two equivalent Fe(2), two equivalent Fe(20), two equivalent Fe(22), and four equivalent Fe(6) atoms. The Nd(1)-Fe(10) bond length is 3.30 Å. The Nd(1)-Fe(14) bond length is 3.05 Å. The Nd(1)-Fe(4) bond length is 3.10 Å. The Nd(1)-Fe(7) bond length is 3.21 Å. The Nd(1)-Fe(8) bond length is 3.27 Å. Both Nd(1)-Fe(12) bond lengths are 3.30 Å. Both Nd(1)-Fe(17) bond lengths are 3.06 Å. Both Nd(1)-Fe(2) bond lengths are 3.10 Å. Both Nd(1)-Fe(20) bond lengths are 3.06 Å. Both Nd(1)-Fe(22) bond lengths are 3.06 Å. There are two shorter (3.20 Å) and two longer (3.26 Å) Nd(1)-Fe(6) bond lengths. In the second Nd site, Nd(2) is bonded in a 19-coordinate geometry to one Fe(15), one Fe(3), one Fe(4), one Fe(7), one Fe(9), two equivalent Fe(12), two equivalent Fe(17), two equivalent Fe(19), two equivalent Fe(21), two equivalent Fe(5), and four equivalent Fe(1) atoms. The Nd(2)-Fe(15) bond length is 3.06 Å. The Nd(2)-Fe(3) bond length is 3.25 Å. The Nd(2)-Fe(4) bond length is 3.21 Å. The Nd(2)-Fe(7) bond length is 3.09 Å. The Nd(2)-Fe(9) bond length is 3.31 Å. Both Nd(2)-Fe(12) bond lengths are 3.31 Å. Both Nd(2)-Fe(17) bond lengths are 3.06 Å. Both Nd(2)-Fe(19) bond lengths are 3.06 Å. Both Nd(2)-Fe(21) bond lengths are 3.06 Å. Both Nd(2)-Fe(5) bond lengths are 3.09 Å. There are two shorter (3.21 Å) and two longer (3.25 Å) Nd(2)-Fe(1) bond lengths. In the third Nd site, Nd(3) is bonded in a 19-coordinate geometry to one Fe(10), one Fe(16), one Fe(3), one Fe(4), one Fe(8), two equivalent Fe(11), two equivalent Fe(18), two equivalent Fe(20), two equivalent Fe(22), two equivalent Fe(6), and four equivalent Fe(2) atoms. The Nd(3)-Fe(10) bond length is 3.30 Å. The Nd(3)-Fe(16) bond length is 3.05 Å. The Nd(3)-Fe(3) bond length is 3.20 Å. The Nd(3)-Fe(4) bond length is 3.26 Å. The Nd(3)-Fe(8) bond length is 3.10 Å. Both Nd(3)-Fe(11) bond lengths are 3.31 Å. Both Nd(3)-Fe(18) bond lengths are 3.06 Å. Both Nd(3)-Fe(20) bond lengths are 3.06 Å. Both Nd(3)-Fe(22) bond lengths are 3.06 Å. Both Nd(3)-Fe(6) bond lengths are 3.10 Å. There are two shorter (3.20 Å) and two longer (3.26 Å) Nd(3)-Fe(2) bond lengths. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Tb(1), two equivalent Nd(2), one Fe(12), one Fe(15), one Fe(17), one Fe(21), one Fe(5), one Fe(7), one Fe(9), and two equivalent Fe(19) atoms to form FeTbNd2Fe9 cuboctahedra that share a cornercorner with one Fe(8)TbNd2Fe9 cuboctahedra, a cornercorner with one Fe(9)TbNdFe10 cuboctahedra, corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(6)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(7)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(5)Tb2NdFe9 cuboctahedra, an edgeedge with one Fe(12)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(4)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(5)Tb2NdFe9 cuboctahedra, an edgeedge with one Fe(3)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(11)TbNdFe10 cuboctahedra, an edgeedge with one Fe(9)TbNdFe10 cuboctahedra, edges with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, a faceface with one Fe(4)Nd3Fe9 cuboctahedra, a faceface with one Fe(3)TbNd2Fe9 cuboctahedra, a faceface with one Fe(7)TbNd2Fe9 cuboctahedra, a faceface with one Fe(9)TbNdFe10 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, and faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra. The Fe(1)-Fe(12) bond length is 2.47 Å. The Fe(1)-Fe(15) bond length is 2.66 Å. The Fe(1)-Fe(17) bond length is 2.55 Å. The Fe(1)-Fe(21) bond length is 2.64 Å. The Fe(1)-Fe(5) bond length is 2.50 Å. The Fe(1)-Fe(7) bond length is 2.50 Å. The Fe(1)-Fe(9) bond length is 2.47 Å. There is one shorter (2.56 Å) and one longer (2.64 Å) Fe(1)-Fe(19) bond length. In the second Fe site, Fe(2) is bonded to one Nd(1), two equivalent Nd(3), one Fe(10), one Fe(11), one Fe(16), one Fe(18), one Fe(22), one Fe(6), one Fe(8), and two equivalent Fe(20) atoms to form FeNd3Fe9 cuboctahedra that share a cornercorner with one Fe(10)Nd2Fe10 cuboctahedra, a cornercorner with one Fe(7)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(2)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, corners with two equivalent Fe(8)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(6)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(10)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(12)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(4)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(6)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(3)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(11)TbNdFe10 cuboctahedra, edges with two equivalent Fe(2)Nd3Fe9 cuboctahedra, a faceface with one Fe(10)Nd2Fe10 cuboctahedra, a faceface with one Fe(4)Nd3Fe9 cuboctahedra, a faceface with one Fe(3)TbNd2Fe9 cuboctahedra, a faceface with one Fe(8)TbNd2Fe9 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. The Fe(2)-Fe(10) bond length is 2.47 Å. The Fe(2)-Fe(11) bond length is 2.47 Å. The Fe(2)-Fe(16) bond length is 2.65 Å. The Fe(2)-Fe(18) bond length is 2.56 Å. The Fe(2)-Fe(22) bond length is 2.66 Å. The Fe(2)-Fe(6) bond length is 2.51 Å. The Fe(2)-Fe(8) bond length is 2.51 Å. There is one shorter (2.55 Å) and one longer (2.66 Å) Fe(2)-Fe(20) bond length. In the third Fe site, Fe(3) is bonded to one Tb(1), one Nd(2), one Nd(3), one Fe(16), two equivalent Fe(11), two equivalent Fe(18), two equivalent Fe(21), and two equivalent Fe(5) atoms to form FeTbNd2Fe9 cuboctahedra that share corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(4)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(6)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(8)TbNd2Fe9 cuboctahedra, corners with three equivalent Fe(9)TbNdFe10 cuboctahedra, corners with four equivalent Fe(5)Tb2NdFe9 cuboctahedra, an edgeedge with one Fe(10)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(7)TbNd2Fe9 cuboctahedra, edges with two equivalent Fe(2)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, edges with two equivalent Fe(11)TbNdFe10 cuboctahedra, a faceface with one Fe(8)TbNd2Fe9 cuboctahedra, a faceface with one Fe(9)TbNdFe10 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. The Fe(3)-Fe(16) bond length is 2.66 Å. Both Fe(3)-Fe(11) bond lengths are 2.47 Å. Both Fe(3)-Fe(18) bond lengths are 2.64 Å. Both Fe(3)-Fe(21) bond lengths are 2.56 Å. Both Fe(3)-Fe(5) bond lengths are 2.50 Å. In the fourth Fe site, Fe(4) is bonded to one Nd(1), one Nd(2), one Nd(3), one Fe(15), two equivalent Fe(12), two equivalent Fe(17), two equivalent Fe(22), and two equivalent Fe(6) atoms to form FeNd3Fe9 cuboctahedra that share corners with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, corners with two equivalent Fe(3)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(7)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(10)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(6)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(8)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(9)TbNdFe10 cuboctahedra, edges with two equivalent Fe(12)Nd2Fe10 cuboctahedra, edges with two equivalent Fe(2)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, a faceface with one Fe(10)Nd2Fe10 cuboctahedra, a faceface with one Fe(7)TbNd2Fe9 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra, and faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra. The Fe(4)-Fe(15) bond length is 2.65 Å. Both Fe(4)-Fe(12) bond lengths are 2.47 Å. Both Fe(4)-Fe(17) bond lengths are 2.66 Å. Both Fe(4)-Fe(22) bond lengths are 2.55 Å. Both Fe(4)-Fe(6) bond lengths are 2.51 Å. In the fifth Fe site, Fe(5) is bonded to two equivalent Tb(1), one Nd(2), one Fe(1), one Fe(11), one Fe(13), one Fe(18), one Fe(19), one Fe(3), one Fe(9), and two equivalent Fe(21) atoms to form FeTb2NdFe9 cuboctahedra that share a cornercorner with one Fe(4)Nd3Fe9 cuboctahedra, a cornercorner with one Fe(9)TbNdFe10 cuboctahedra, corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(2)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, corners with two equivalent Fe(3)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(1)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(12)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(1)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(7)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(8)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(11)TbNdFe10 cuboctahedra, an edgeedge with one Fe(9)TbNdFe10 cuboctahedra, edges with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, a faceface with one Fe(3)TbNd2Fe9 cuboctahedra, a faceface with one Fe(7)TbNd2Fe9 cuboctahedra, a faceface with one Fe(8)TbNd2Fe9 cuboctahedra, a faceface with one Fe(9)TbNdFe10 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. The Fe(5)-Fe(11) bond length is 2.46 Å. The Fe(5)-Fe(13) bond length is 2.64 Å. The Fe(5)-Fe(18) bond length is 2.54 Å. The Fe(5)-Fe(19) bond length is 2.64 Å. The Fe(5)-Fe(9) bond length is 2.46 Å. There is one shorter (2.55 Å) and one longer (2.65 Å) Fe(5)-Fe(21) bond length. In the sixth Fe site, Fe(6) is bonded to one Nd(3), two equivalent Nd(1), one Fe(10), one Fe(12), one Fe(14), one Fe(17), one Fe(2), one Fe(20), one Fe(4), and two equivalent Fe(22) atoms to form FeNd3Fe9 cuboctahedra that share a cornercorner with one Fe(10)Nd2Fe10 cuboctahedra, a cornercorner with one Fe(3)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(4)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(6)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(2)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(10)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(12)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(2)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(7)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(8)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(11)TbNdFe10 cuboctahedra, edges with two equivalent Fe(6)Nd3Fe9 cuboctahedra, a faceface with one Fe(10)Nd2Fe10 cuboctahedra, a faceface with one Fe(4)Nd3Fe9 cuboctahedra, a faceface with one Fe(7)TbNd2Fe9 cuboctahedra, a faceface with one Fe(8)TbNd2Fe9 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, and faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra. The Fe(6)-Fe(10) bond length is 2.47 Å. The Fe(6)-Fe(12) bond length is 2.47 Å. The Fe(6)-Fe(14) bond length is 2.65 Å. The Fe(6)-Fe(17) bond length is 2.55 Å. The Fe(6)-Fe(20) bond length is 2.66 Å. There is one shorter (2.55 Å) and one longer (2.66 Å) Fe(6)-Fe(22) bond length. In the seventh Fe site, Fe(7) is bonded to one Tb(1), one Nd(1), one Nd(2), one Fe(14), two equivalent Fe(1), two equivalent Fe(12), two equivalent Fe(17), and two equivalent Fe(19) atoms to form FeTbNd2Fe9 cuboctahedra that share corners with two equivalent Fe(2)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(4)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(8)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(9)TbNdFe10 cuboctahedra, corners with four equivalent Fe(1)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(10)Nd2Fe10 cuboctahedra, an edgeedge with one Fe(3)TbNd2Fe9 cuboctahedra, edges with two equivalent Fe(12)Nd2Fe10 cuboctahedra, edges with two equivalent Fe(6)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, a faceface with one Fe(4)Nd3Fe9 cuboctahedra, a faceface with one Fe(9)TbNdFe10 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, and faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra. The Fe(7)-Fe(14) bond length is 2.65 Å. Both Fe(7)-Fe(12) bond lengths are 2.47 Å. Both Fe(7)-Fe(17) bond lengths are 2.66 Å. Both Fe(7)-Fe(19) bond lengths are 2.54 Å. In the eighth Fe site, Fe(8) is bonded to one Tb(1), one Nd(1), one Nd(3), one Fe(13), two equivalent Fe(11), two equivalent Fe(18), two equivalent Fe(2), and two equivalent Fe(20) atoms to form FeTbNd2Fe9 cuboctahedra that share corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(3)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(7)TbNd2Fe9 cuboctahedra, corners with three equivalent Fe(10)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(2)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(4)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(9)TbNdFe10 cuboctahedra, edges with two equivalent Fe(6)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, edges with two equivalent Fe(11)TbNdFe10 cuboctahedra, a faceface with one Fe(10)Nd2Fe10 cuboctahedra, a faceface with one Fe(3)TbNd2Fe9 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. The Fe(8)-Fe(13) bond length is 2.64 Å. Both Fe(8)-Fe(11) bond lengths are 2.46 Å. Both Fe(8)-Fe(18) bond lengths are 2.64 Å. Both Fe(8)-Fe(20) bond lengths are 2.56 Å. In the ninth Fe site, Fe(9) is bonded to one Tb(1), one Nd(2), one Fe(13), one Fe(15), two equivalent Fe(1), two equivalent Fe(19), two equivalent Fe(21), and two equivalent Fe(5) atoms to form FeTbNdFe10 cuboctahedra that share corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, corners with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(3)TbNd2Fe9 cuboctahedra, corners with three equivalent Fe(7)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(4)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(8)TbNd2Fe9 cuboctahedra, edges with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, edges with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, a faceface with one Fe(3)TbNd2Fe9 cuboctahedra, a faceface with one Fe(7)TbNd2Fe9 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. The Fe(9)-Fe(13) bond length is 2.61 Å. The Fe(9)-Fe(15) bond length is 2.62 Å. Both Fe(9)-Fe(19) bond lengths are 2.44 Å. Both Fe(9)-Fe(21) bond lengths are 2.45 Å. In the tenth Fe site, Fe(10) is bonded to one Nd(1), one Nd(3), one Fe(14), one Fe(16), two equivalent Fe(2), two equivalent Fe(20), two equivalent Fe(22), and two equivalent Fe(6) atoms to form FeNd2Fe10 cuboctahedra that share corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(2)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(6)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, corners with three equivalent Fe(4)Nd3Fe9 cuboctahedra, corners with three equivalent Fe(8)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(3)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(7)TbNd2Fe9 cuboctahedra, edges with two equivalent Fe(2)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(6)Nd3Fe9 cuboctahedra, a faceface with one Fe(4)Nd3Fe9 cuboctahedra, a faceface with one Fe(8)TbNd2Fe9 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. The Fe(10)-Fe(14) bond length is 2.62 Å. The Fe(10)-Fe(16) bond length is 2.62 Å. Both Fe(10)-Fe(20) bond lengths are 2.44 Å. Both Fe(10)-Fe(22) bond lengths are 2.44 Å. In the eleventh Fe site, Fe(11) is bonded to one Tb(1), one Nd(3), one Fe(13), one Fe(16), one Fe(2), one Fe(20), one Fe(21), one Fe(3), one Fe(5), one Fe(8), and two equivalent Fe(18) atoms to form FeTbNdFe10 cuboctahedra that share a cornercorner with one Fe(10)Nd2Fe10 cuboctahedra, a cornercorner with one Fe(4)Nd3Fe9 cuboctahedra, a cornercorner with one Fe(7)TbNd2Fe9 cuboctahedra, a cornercorner with one Fe(9)TbNdFe10 cuboctahedra, corners with two equivalent Fe(2)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(6)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, corners with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, corners with two equivalent Fe(11)TbNdFe10 cuboctahedra, an edgeedge with one Fe(2)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(6)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(5)Tb2NdFe9 cuboctahedra, an edgeedge with one Fe(1)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(3)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(8)TbNd2Fe9 cuboctahedra, a faceface with one Fe(10)Nd2Fe10 cuboctahedra, a faceface with one Fe(3)TbNd2Fe9 cuboctahedra, a faceface with one Fe(8)TbNd2Fe9 cuboctahedra, a faceface with one Fe(9)TbNdFe10 cuboctahedra, faces with two equivalent Fe(2)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, and faces with two equivalent Fe(11)TbNdFe10 cuboctahedra. The Fe(11)-Fe(13) bond length is 2.62 Å. The Fe(11)-Fe(16) bond length is 2.63 Å. The Fe(11)-Fe(20) bond length is 2.45 Å. The Fe(11)-Fe(21) bond length is 2.44 Å. There is one shorter (2.44 Å) and one longer (2.45 Å) Fe(11)-Fe(18) bond length. In the twelfth Fe site, Fe(12) is bonded to one Nd(1), one Nd(2), one Fe(1), one Fe(14), one Fe(15), one Fe(19), one Fe(22), one Fe(4), one Fe(6), one Fe(7), and two equivalent Fe(17) atoms to form FeNd2Fe10 cuboctahedra that share a cornercorner with one Fe(10)Nd2Fe10 cuboctahedra, a cornercorner with one Fe(3)TbNd2Fe9 cuboctahedra, a cornercorner with one Fe(8)TbNd2Fe9 cuboctahedra, a cornercorner with one Fe(9)TbNdFe10 cuboctahedra, corners with two equivalent Fe(12)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(2)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(6)Nd3Fe9 cuboctahedra, corners with two equivalent Fe(5)Tb2NdFe9 cuboctahedra, corners with two equivalent Fe(1)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(2)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(4)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(6)Nd3Fe9 cuboctahedra, an edgeedge with one Fe(5)Tb2NdFe9 cuboctahedra, an edgeedge with one Fe(1)TbNd2Fe9 cuboctahedra, an edgeedge with one Fe(7)TbNd2Fe9 cuboctahedra, a faceface with one Fe(10)Nd2Fe10 cuboctahedra, a faceface with one Fe(4)Nd3Fe9 cuboctahedra, a faceface with one Fe(7)TbNd2Fe9 cuboctahedra, a faceface with one Fe(9)TbNdFe10 cuboctahedra, faces with two equivalent Fe(12)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(6)Nd3Fe9 cuboctahedra, and faces with two equivalent Fe(1)TbNd2Fe9 cuboctahedra. The Fe(12)-Fe(14) bond length is 2.62 Å. The Fe(12)-Fe(15) bond length is 2.62 Å. The Fe(12)-Fe(19) bond length is 2.45 Å. The Fe(12)-Fe(22) bond length is 2.44 Å. Both Fe(12)-Fe(17) bond lengths are 2.44 Å. In the thirteenth Fe site, Fe(13) is bonded in a 14-coordinate geometry to one Tb(1), one Fe(16), one Fe(8), one Fe(9), two equivalent Fe(11), two equivalent Fe(18), two equivalent Fe(20), two equivalent Fe(21), and two equivalent Fe(5) atoms. The Fe(13)-Fe(16) bond length is 2.43 Å. Both Fe(13)-Fe(18) bond lengths are 2.78 Å. Both Fe(13)-Fe(20) bond lengths are 2.77 Å. Both Fe(13)-Fe(21) bond lengths are 2.78 Å. In the fourteenth Fe site, Fe(14) is bonded in a 14-coordinate geometry to one Nd(1), one Fe(10), one Fe(15), one Fe(7), two equivalent Fe(12), two equivalent Fe(17), two equivalent Fe(19), two equivalent Fe(22), and two equivalent Fe(6) atoms. The Fe(14)-Fe(15) bond length is 2.42 Å. Both Fe(14)-Fe(17) bond lengths are 2.76 Å. Both Fe(14)-Fe(19) bond lengths are 2.77 Å. Both Fe(14)-Fe(22) bond lengths are 2.76 Å. In the fifteenth Fe site, Fe(15) is bonded in a 14-coordinate geometry to one Nd(2), one Fe(14), one Fe(4), one Fe(9), two equivalent Fe(1), two equivalent Fe(12), two equivalent Fe(17), two equivalent Fe(19), and two equivalent Fe(22) atoms. Both Fe(15)-Fe(17) bond lengths are 2.76 Å. Both Fe(15)-Fe(19) bond lengths are 2.77 Å. Both Fe(15)-Fe(22) bond lengths are 2.76 Å. In the sixteenth Fe site, Fe(16) is bonded in a 14-coordinate geometry to one Nd(3), one Fe(10), one Fe(13), one Fe(3), two equivalent Fe(11), two equivalent Fe(18), two equivalent Fe(2), two equivalent Fe(20), and two equivalent Fe(21) atoms. Both Fe(16)-Fe(18) bond lengths are 2.77 Å. Both Fe(16)-Fe(20) bond lengths are 2.76 Å. Both Fe(16)-Fe(21) bond lengths are 2.77 Å. In the seventeenth Fe site, Fe(17) is bonded in a 12-coordinate geometry to one Nd(1), one Nd(2), one Fe(1), one Fe(14), one Fe(15), one Fe(19), one Fe(22), one Fe(4), one Fe(6), one Fe(7), and two equivalent Fe(12) atoms. The Fe(17)-Fe(19) bond length is 2.50 Å. The Fe(17)-Fe(22) bond length is 2.49 Å. In the eighteenth Fe site, Fe(18) is bonded in a 12-coordinate geometry to one Tb(1), one Nd(3), one Fe(13), one Fe(16), one Fe(2), one Fe(20), one Fe(21), one Fe(3), one Fe(5), one Fe(8), and two equivalent Fe(11) atoms. The Fe(18)-Fe(20) bond length is 2.50 Å. The Fe(18)-Fe(21) bond length is 2.48 Å. In the nineteenth Fe site, Fe(19) is bonded in a 12-coordinate geometry to one Tb(1), one Nd(2), one Fe(12), one Fe(14), one Fe(15), one Fe(17), one Fe(19), one Fe(5), one Fe(7), one Fe(9), and two equivalent Fe(1) atoms. The Fe(19)-Fe(19) bond length is 2.48 Å. In the twentieth Fe site, Fe(20) is bonded in a 12-coordinate geometry to one Nd(1), one Nd(3), one Fe(10), one Fe(11), one Fe(13), one Fe(16), one Fe(18), one Fe(20), one Fe(6), one Fe(8), and two equivalent Fe(2) atoms. The Fe(20)-Fe(20) bond length is 2.49 Å. In the twenty-first Fe site, Fe(21) is bonded in a 12-coordinate geometry to one Tb(1), one Nd(2), one Fe(1), one Fe(11), one Fe(13), one Fe(16), one Fe(18), one Fe(21), one Fe(3), one Fe(9), and two equivalent Fe(5) atoms. The Fe(21)-Fe(21) bond length is 2.51 Å. In the twenty-second Fe site, Fe(22) is bonded in a 12-coordinate geometry to one Nd(1), one Nd(3), one Fe(10), one Fe(12), one Fe(14), one Fe(15), one Fe(17), one Fe(2), one Fe(22), one Fe(4), and two equivalent Fe(6) atoms. The Fe(22)-Fe(22) bond length is 2.49 Å.

[CIF] data_TbNd3Fe34 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.464 _cell_length_b 6.464 _cell_length_c 12.917 _cell_angle_alpha 83.080 _cell_angle_beta 83.080 _cell_angle_gamma 83.089 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbNd3Fe34 _chemical_formula_sum 'Tb1 Nd3 Fe34' _cell_volume 528.806 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.341 0.341 0.671 1.0 Nd Nd1 1 0.342 0.342 0.171 1.0 Nd Nd2 1 0.657 0.657 0.829 1.0 Nd Nd3 1 0.658 0.658 0.329 1.0 Fe Fe4 1 0.154 0.657 0.828 1.0 Fe Fe5 1 0.154 0.658 0.329 1.0 Fe Fe6 1 0.657 0.657 0.577 1.0 Fe Fe7 1 0.658 0.658 0.077 1.0 Fe Fe8 1 0.657 0.154 0.828 1.0 Fe Fe9 1 0.658 0.154 0.329 1.0 Fe Fe10 1 0.846 0.342 0.671 1.0 Fe Fe11 1 0.846 0.342 0.171 1.0 Fe Fe12 1 0.342 0.342 0.922 1.0 Fe Fe13 1 0.342 0.342 0.424 1.0 Fe Fe14 1 0.342 0.846 0.671 1.0 Fe Fe15 1 0.342 0.846 0.171 1.0 Fe Fe16 1 0.001 0.001 0.750 1.0 Fe Fe17 1 0.000 0.000 0.250 1.0 Fe Fe18 1 0.001 0.500 0.501 1.0 Fe Fe19 1 0.000 0.500 1.000 1.0 Fe Fe20 1 0.500 0.000 1.000 1.0 Fe Fe21 1 0.500 0.001 0.501 1.0 Fe Fe22 1 0.098 0.098 0.549 1.0 Fe Fe23 1 0.097 0.097 0.048 1.0 Fe Fe24 1 0.903 0.903 0.951 1.0 Fe Fe25 1 0.903 0.903 0.452 1.0 Fe Fe26 1 0.710 0.290 1.000 1.0 Fe Fe27 1 0.708 0.291 0.501 1.0 Fe Fe28 1 0.290 0.001 0.854 1.0 Fe Fe29 1 0.290 1.000 0.355 1.0 Fe Fe30 1 0.001 0.709 0.645 1.0 Fe Fe31 1 0.000 0.710 0.145 1.0 Fe Fe32 1 0.709 0.001 0.645 1.0 Fe Fe33 1 0.710 0.000 0.145 1.0 Fe Fe34 1 0.001 0.290 0.854 1.0 Fe Fe35 1 1.000 0.290 0.355 1.0 Fe Fe36 1 0.290 0.710 1.000 1.0 Fe Fe37 1 0.291 0.708 0.501 1.0 [/CIF]

VMoN3

P-1

triclinic

VMoN3 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one N(2), one N(4), one N(6), and two equivalent N(1) atoms to form VN5 trigonal bipyramids that share corners with two equivalent Mo(1)N5 trigonal bipyramids, an edgeedge with one V(1)N5 trigonal bipyramid, and an edgeedge with one Mo(1)N5 trigonal bipyramid. In the second V site, V(2) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(3), one N(4), and one N(6) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(3), one N(5), and two equivalent N(2) atoms to form MoN5 trigonal bipyramids that share corners with two equivalent V(1)N5 trigonal bipyramids, an edgeedge with one V(1)N5 trigonal bipyramid, and an edgeedge with one Mo(1)N5 trigonal bipyramid. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one N(5), two equivalent N(4), and two equivalent N(6) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded in a see-saw-like geometry to one V(2), two equivalent V(1), and one Mo(1) atom. In the second N site, N(2) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in a water-like geometry to one V(2) and one Mo(1) atom. In the fourth N site, N(4) is bonded in a see-saw-like geometry to one V(1), one V(2), and two equivalent Mo(2) atoms. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the sixth N site, N(6) is bonded in a see-saw-like geometry to one V(1), one V(2), and two equivalent Mo(2) atoms.

VMoN3 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one N(2), one N(4), one N(6), and two equivalent N(1) atoms to form VN5 trigonal bipyramids that share corners with two equivalent Mo(1)N5 trigonal bipyramids, an edgeedge with one V(1)N5 trigonal bipyramid, and an edgeedge with one Mo(1)N5 trigonal bipyramid. The V(1)-N(2) bond length is 1.86 Å. The V(1)-N(4) bond length is 1.98 Å. The V(1)-N(6) bond length is 1.94 Å. There is one shorter (1.89 Å) and one longer (2.09 Å) V(1)-N(1) bond length. In the second V site, V(2) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(3), one N(4), and one N(6) atom. The V(2)-N(1) bond length is 2.02 Å. The V(2)-N(3) bond length is 1.80 Å. The V(2)-N(4) bond length is 1.94 Å. The V(2)-N(6) bond length is 2.02 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(3), one N(5), and two equivalent N(2) atoms to form MoN5 trigonal bipyramids that share corners with two equivalent V(1)N5 trigonal bipyramids, an edgeedge with one V(1)N5 trigonal bipyramid, and an edgeedge with one Mo(1)N5 trigonal bipyramid. The Mo(1)-N(1) bond length is 2.06 Å. The Mo(1)-N(3) bond length is 1.84 Å. The Mo(1)-N(5) bond length is 2.02 Å. There is one shorter (2.01 Å) and one longer (2.05 Å) Mo(1)-N(2) bond length. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one N(5), two equivalent N(4), and two equivalent N(6) atoms. The Mo(2)-N(5) bond length is 1.77 Å. There is one shorter (2.11 Å) and one longer (2.14 Å) Mo(2)-N(4) bond length. There is one shorter (2.03 Å) and one longer (2.06 Å) Mo(2)-N(6) bond length. There are six inequivalent N sites. In the first N site, N(1) is bonded in a see-saw-like geometry to one V(2), two equivalent V(1), and one Mo(1) atom. In the second N site, N(2) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in a water-like geometry to one V(2) and one Mo(1) atom. In the fourth N site, N(4) is bonded in a see-saw-like geometry to one V(1), one V(2), and two equivalent Mo(2) atoms. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the sixth N site, N(6) is bonded in a see-saw-like geometry to one V(1), one V(2), and two equivalent Mo(2) atoms.

[CIF] data_VMoN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.759 _cell_length_b 5.317 _cell_length_c 10.940 _cell_angle_alpha 136.178 _cell_angle_beta 119.777 _cell_angle_gamma 73.213 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMoN3 _chemical_formula_sum 'V4 Mo4 N12' _cell_volume 269.425 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.580 0.699 0.367 1.0 V V1 1 0.420 0.301 0.633 1.0 V V2 1 0.609 0.804 0.692 1.0 V V3 1 0.391 0.196 0.308 1.0 Mo Mo4 1 0.936 0.788 0.647 1.0 Mo Mo5 1 0.064 0.212 0.353 1.0 Mo Mo6 1 0.612 0.760 0.043 1.0 Mo Mo7 1 0.388 0.240 0.957 1.0 N N8 1 0.682 0.052 0.643 1.0 N N9 1 0.318 0.948 0.357 1.0 N N10 1 0.813 0.479 0.357 1.0 N N11 1 0.187 0.521 0.643 1.0 N N12 1 0.847 0.624 0.709 1.0 N N13 1 0.153 0.376 0.291 1.0 N N14 1 0.566 0.799 0.850 1.0 N N15 1 0.434 0.201 0.150 1.0 N N16 1 0.873 0.746 0.133 1.0 N N17 1 0.127 0.254 0.867 1.0 N N18 1 0.462 0.251 0.805 1.0 N N19 1 0.538 0.749 0.195 1.0 [/CIF]

Mg2Mo3CrS8

R-3m

trigonal

Mg2Mo3CrS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra and corners with nine equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. Mo(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. Cr(1) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Mo(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Mo(1), and one Cr(1) atom to form distorted SMgCrMo2 trigonal pyramids that share corners with three equivalent S(2)MgMo3 trigonal pyramids, corners with nine equivalent S(1)MgCrMo2 trigonal pyramids, an edgeedge with one S(2)MgMo3 trigonal pyramid, and edges with two equivalent S(1)MgCrMo2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Mo(1) atoms to form distorted SMgMo3 trigonal pyramids that share corners with three equivalent S(2)MgMo3 trigonal pyramids, corners with nine equivalent S(1)MgCrMo2 trigonal pyramids, and edges with three equivalent S(1)MgCrMo2 trigonal pyramids.

Mg2Mo3CrS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra and corners with nine equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. The Mg(1)-S(2) bond length is 2.46 Å. All Mg(1)-S(1) bond lengths are 2.48 Å. Mo(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. Both Mo(1)-S(2) bond lengths are 2.51 Å. All Mo(1)-S(1) bond lengths are 2.52 Å. Cr(1) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Mo(1)S6 octahedra. All Cr(1)-S(1) bond lengths are 2.46 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Mo(1), and one Cr(1) atom to form distorted SMgCrMo2 trigonal pyramids that share corners with three equivalent S(2)MgMo3 trigonal pyramids, corners with nine equivalent S(1)MgCrMo2 trigonal pyramids, an edgeedge with one S(2)MgMo3 trigonal pyramid, and edges with two equivalent S(1)MgCrMo2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Mo(1) atoms to form distorted SMgMo3 trigonal pyramids that share corners with three equivalent S(2)MgMo3 trigonal pyramids, corners with nine equivalent S(1)MgCrMo2 trigonal pyramids, and edges with three equivalent S(1)MgCrMo2 trigonal pyramids.

[CIF] data_Mg2CrMo3S8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.418 _cell_length_b 7.386 _cell_length_c 7.418 _cell_angle_alpha 59.858 _cell_angle_beta 60.001 _cell_angle_gamma 59.851 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2CrMo3S8 _chemical_formula_sum 'Mg2 Cr1 Mo3 S8' _cell_volume 286.771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.876 0.873 0.876 1.0 Mg Mg1 1 0.124 0.127 0.124 1.0 Cr Cr2 1 0.500 1.000 0.500 1.0 Mo Mo3 1 0.500 0.500 0.500 1.0 Mo Mo4 1 0.500 0.500 0.000 1.0 Mo Mo5 1 0.000 0.500 0.500 1.0 S S6 1 0.735 0.746 0.735 1.0 S S7 1 0.265 0.255 0.715 1.0 S S8 1 0.261 0.718 0.261 1.0 S S9 1 0.715 0.254 0.265 1.0 S S10 1 0.739 0.282 0.739 1.0 S S11 1 0.285 0.745 0.735 1.0 S S12 1 0.265 0.255 0.265 1.0 S S13 1 0.735 0.745 0.285 1.0 [/CIF]

PuNi5

P6/mmm

hexagonal

PuNi5 crystallizes in the hexagonal P6/mmm space group. Pu(1) is bonded in a 18-coordinate geometry to six equivalent Ni(1) and twelve equivalent Ni(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Pu(1) and six equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded to four equivalent Pu(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of face, corner, and edge-sharing NiPu4Ni8 cuboctahedra.

PuNi5 crystallizes in the hexagonal P6/mmm space group. Pu(1) is bonded in a 18-coordinate geometry to six equivalent Ni(1) and twelve equivalent Ni(2) atoms. All Pu(1)-Ni(1) bond lengths are 2.80 Å. All Pu(1)-Ni(2) bond lengths are 3.12 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Pu(1) and six equivalent Ni(2) atoms. All Ni(1)-Ni(2) bond lengths are 2.40 Å. In the second Ni site, Ni(2) is bonded to four equivalent Pu(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of face, corner, and edge-sharing NiPu4Ni8 cuboctahedra. All Ni(2)-Ni(2) bond lengths are 2.43 Å.

[CIF] data_PuNi5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.854 _cell_length_b 4.854 _cell_length_c 3.906 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.996 _symmetry_Int_Tables_number 1 _chemical_formula_structural PuNi5 _chemical_formula_sum 'Pu1 Ni5' _cell_volume 79.694 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.000 0.000 0.000 1.0 Ni Ni1 1 0.333 0.667 0.000 1.0 Ni Ni2 1 0.667 0.333 0.000 1.0 Ni Ni3 1 0.500 0.000 0.500 1.0 Ni Ni4 1 0.500 0.500 0.500 1.0 Ni Ni5 1 0.000 0.500 0.500 1.0 [/CIF]

InTaO4

P2/c

monoclinic

InTaO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted TaO6 octahedra that share corners with eight equivalent In(1)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form InO6 octahedra that share corners with eight equivalent Ta(1)O6 octahedra and edges with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ta(1) and one In(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ta(1) and two equivalent In(1) atoms.

InTaO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted TaO6 octahedra that share corners with eight equivalent In(1)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. Both Ta(1)-O(1) bond lengths are 1.90 Å. There are two shorter (1.99 Å) and two longer (2.13 Å) Ta(1)-O(2) bond lengths. In(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form InO6 octahedra that share corners with eight equivalent Ta(1)O6 octahedra and edges with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. Both In(1)-O(2) bond lengths are 2.13 Å. There are two shorter (2.15 Å) and two longer (2.23 Å) In(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ta(1) and one In(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ta(1) and two equivalent In(1) atoms.

[CIF] data_TaInO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.845 _cell_length_b 5.178 _cell_length_c 5.814 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 91.281 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaInO4 _chemical_formula_sum 'Ta2 In2 O8' _cell_volume 145.802 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.000 0.250 0.827 1.0 Ta Ta1 1 0.000 0.750 0.173 1.0 In In2 1 0.500 0.250 0.323 1.0 In In3 1 0.500 0.750 0.677 1.0 O O4 1 0.260 0.400 0.621 1.0 O O5 1 0.740 0.100 0.621 1.0 O O6 1 0.740 0.600 0.379 1.0 O O7 1 0.260 0.900 0.379 1.0 O O8 1 0.214 0.436 0.103 1.0 O O9 1 0.786 0.064 0.103 1.0 O O10 1 0.786 0.564 0.897 1.0 O O11 1 0.214 0.936 0.897 1.0 [/CIF]

Yb2GeS4

P2_1/m

monoclinic

Yb2GeS4 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), and four equivalent S(3) atoms. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to one S(1), one S(2), and four equivalent S(3) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(1), one S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(2), and one Ge(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(2), and one Ge(1) atom. In the third S site, S(3) is bonded to two equivalent Yb(1), two equivalent Yb(2), and one Ge(1) atom to form a mixture of face, corner, and edge-sharing SYb4Ge square pyramids.

Yb2GeS4 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), and four equivalent S(3) atoms. The Yb(1)-S(1) bond length is 2.84 Å. The Yb(1)-S(2) bond length is 2.82 Å. There are two shorter (2.89 Å) and two longer (2.95 Å) Yb(1)-S(3) bond lengths. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to one S(1), one S(2), and four equivalent S(3) atoms. The Yb(2)-S(1) bond length is 2.83 Å. The Yb(2)-S(2) bond length is 2.82 Å. There are two shorter (2.90 Å) and two longer (2.93 Å) Yb(2)-S(3) bond lengths. Ge(1) is bonded in a tetrahedral geometry to one S(1), one S(2), and two equivalent S(3) atoms. The Ge(1)-S(1) bond length is 2.21 Å. The Ge(1)-S(2) bond length is 2.20 Å. Both Ge(1)-S(3) bond lengths are 2.23 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(2), and one Ge(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(2), and one Ge(1) atom. In the third S site, S(3) is bonded to two equivalent Yb(1), two equivalent Yb(2), and one Ge(1) atom to form a mixture of face, corner, and edge-sharing SYb4Ge square pyramids.

[CIF] data_Yb2GeS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.661 _cell_length_b 6.493 _cell_length_c 7.678 _cell_angle_alpha 72.421 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2GeS4 _chemical_formula_sum 'Yb4 Ge2 S8' _cell_volume 316.580 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.250 0.720 0.947 1.0 Yb Yb1 1 0.750 0.280 0.053 1.0 Yb Yb2 1 0.250 0.742 0.438 1.0 Yb Yb3 1 0.750 0.258 0.562 1.0 Ge Ge4 1 0.250 0.260 0.805 1.0 Ge Ge5 1 0.750 0.740 0.195 1.0 S S6 1 0.250 0.070 0.097 1.0 S S7 1 0.750 0.930 0.903 1.0 S S8 1 0.250 0.063 0.617 1.0 S S9 1 0.750 0.937 0.383 1.0 S S10 1 0.502 0.498 0.744 1.0 S S11 1 0.002 0.502 0.256 1.0 S S12 1 0.498 0.502 0.256 1.0 S S13 1 0.998 0.498 0.744 1.0 [/CIF]

NiSO8

P2_1/c

monoclinic

NiSO8 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiSO8 clusters. Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one S(1) atom. In the second O site, O(8) is bonded in a bent 120 degrees geometry to one Ni(1) and one S(1) atom. In the third O site, O(1) is bonded in a single-bond geometry to one Ni(1) atom. In the fourth O site, O(2) is bonded in a single-bond geometry to one Ni(1) atom. In the fifth O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(4) is bonded in a single-bond geometry to one Ni(1) atom. In the seventh O site, O(5) is bonded in a single-bond geometry to one Ni(1) atom. In the eighth O site, O(6) is bonded in a single-bond geometry to one S(1) atom.

NiSO8 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiSO8 clusters. Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra. The Ni(1)-O(1) bond length is 1.81 Å. The Ni(1)-O(2) bond length is 1.78 Å. The Ni(1)-O(4) bond length is 1.96 Å. The Ni(1)-O(5) bond length is 1.75 Å. The Ni(1)-O(7) bond length is 2.17 Å. The Ni(1)-O(8) bond length is 1.95 Å. S(1) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. The S(1)-O(3) bond length is 1.48 Å. The S(1)-O(6) bond length is 1.49 Å. The S(1)-O(7) bond length is 1.49 Å. The S(1)-O(8) bond length is 1.51 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one S(1) atom. In the second O site, O(8) is bonded in a bent 120 degrees geometry to one Ni(1) and one S(1) atom. In the third O site, O(1) is bonded in a single-bond geometry to one Ni(1) atom. In the fourth O site, O(2) is bonded in a single-bond geometry to one Ni(1) atom. In the fifth O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(4) is bonded in a single-bond geometry to one Ni(1) atom. In the seventh O site, O(5) is bonded in a single-bond geometry to one Ni(1) atom. In the eighth O site, O(6) is bonded in a single-bond geometry to one S(1) atom.

[CIF] data_NiSO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.121 _cell_length_b 5.657 _cell_length_c 9.153 _cell_angle_alpha 53.447 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiSO8 _chemical_formula_sum 'Ni4 S4 O32' _cell_volume 545.736 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.390 0.857 0.229 1.0 Ni Ni1 1 0.610 0.143 0.771 1.0 Ni Ni2 1 0.890 0.143 0.271 1.0 Ni Ni3 1 0.110 0.857 0.729 1.0 S S4 1 0.612 0.626 0.179 1.0 S S5 1 0.388 0.374 0.821 1.0 S S6 1 0.112 0.374 0.321 1.0 S S7 1 0.888 0.626 0.679 1.0 O O8 1 0.874 0.534 0.096 1.0 O O9 1 0.126 0.466 0.904 1.0 O O10 1 0.374 0.466 0.404 1.0 O O11 1 0.626 0.534 0.596 1.0 O O12 1 0.366 0.684 0.121 1.0 O O13 1 0.634 0.316 0.879 1.0 O O14 1 0.866 0.316 0.379 1.0 O O15 1 0.134 0.684 0.621 1.0 O O16 1 0.602 0.303 0.286 1.0 O O17 1 0.398 0.697 0.714 1.0 O O18 1 0.102 0.697 0.214 1.0 O O19 1 0.898 0.303 0.786 1.0 O O20 1 0.248 0.980 0.212 1.0 O O21 1 0.752 0.020 0.788 1.0 O O22 1 0.748 0.020 0.288 1.0 O O23 1 0.252 0.980 0.712 1.0 O O24 1 0.916 0.011 0.144 1.0 O O25 1 0.084 0.989 0.856 1.0 O O26 1 0.416 0.989 0.356 1.0 O O27 1 0.584 0.011 0.644 1.0 O O28 1 0.720 0.710 0.176 1.0 O O29 1 0.280 0.290 0.824 1.0 O O30 1 0.220 0.290 0.324 1.0 O O31 1 0.780 0.710 0.676 1.0 O O32 1 0.549 0.739 0.261 1.0 O O33 1 0.451 0.261 0.739 1.0 O O34 1 0.049 0.261 0.239 1.0 O O35 1 0.951 0.739 0.761 1.0 O O36 1 0.575 0.755 0.990 1.0 O O37 1 0.425 0.245 0.010 1.0 O O38 1 0.075 0.245 0.510 1.0 O O39 1 0.925 0.755 0.490 1.0 [/CIF]

Na3Mg2P5O16

P2/c

monoclinic

Na3Mg2P5O16 crystallizes in the monoclinic P2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(4), one O(7), one O(8), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. Mg(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MgO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the third P site, P(3) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-48°. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a distorted trigonal planar geometry to one Na(1), one Mg(1), and one P(3) atom. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Mg(1), and one P(2) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one P(2) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Na(2), one Mg(1), and one P(3) atom. In the seventh O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one Mg(1), and one P(1) atom. In the eighth O site, O(7) is bonded in a distorted trigonal planar geometry to one Na(1), one Mg(1), and one P(3) atom.

Na3Mg2P5O16 crystallizes in the monoclinic P2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(4), one O(7), one O(8), and two equivalent O(1) atoms. The Na(1)-O(4) bond length is 2.42 Å. The Na(1)-O(7) bond length is 2.35 Å. The Na(1)-O(8) bond length is 2.41 Å. There is one shorter (2.43 Å) and one longer (2.48 Å) Na(1)-O(1) bond length. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. Both Na(2)-O(5) bond lengths are 2.55 Å. Both Na(2)-O(6) bond lengths are 2.38 Å. Mg(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MgO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent P(3)O4 tetrahedra. The Mg(1)-O(1) bond length is 2.22 Å. The Mg(1)-O(4) bond length is 2.12 Å. The Mg(1)-O(5) bond length is 2.09 Å. The Mg(1)-O(6) bond length is 2.10 Å. The Mg(1)-O(7) bond length is 2.09 Å. The Mg(1)-O(8) bond length is 2.06 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. Both P(1)-O(3) bond lengths are 1.61 Å. Both P(1)-O(6) bond lengths are 1.50 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-46°. The P(2)-O(1) bond length is 1.52 Å. The P(2)-O(2) bond length is 1.60 Å. The P(2)-O(3) bond length is 1.61 Å. The P(2)-O(4) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-48°. The P(3)-O(2) bond length is 1.68 Å. The P(3)-O(5) bond length is 1.52 Å. The P(3)-O(7) bond length is 1.53 Å. The P(3)-O(8) bond length is 1.52 Å. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a distorted trigonal planar geometry to one Na(1), one Mg(1), and one P(3) atom. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Mg(1), and one P(2) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one P(2) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Na(2), one Mg(1), and one P(3) atom. In the seventh O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one Mg(1), and one P(1) atom. In the eighth O site, O(7) is bonded in a distorted trigonal planar geometry to one Na(1), one Mg(1), and one P(3) atom.

[CIF] data_Na3Mg2P5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.943 _cell_length_b 5.240 _cell_length_c 18.841 _cell_angle_alpha 89.767 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Mg2P5O16 _chemical_formula_sum 'Na6 Mg4 P10 O32' _cell_volume 685.528 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.648 0.748 0.032 1.0 Na Na1 1 0.034 0.500 0.750 1.0 Na Na2 1 0.352 0.252 0.968 1.0 Na Na3 1 0.352 0.748 0.532 1.0 Na Na4 1 0.966 0.500 0.250 1.0 Na Na5 1 0.648 0.252 0.468 1.0 Mg Mg6 1 0.178 0.731 0.092 1.0 Mg Mg7 1 0.178 0.269 0.408 1.0 Mg Mg8 1 0.822 0.269 0.908 1.0 Mg Mg9 1 0.822 0.731 0.592 1.0 P P10 1 0.741 0.000 0.750 1.0 P P11 1 0.259 0.000 0.250 1.0 P P12 1 0.474 0.242 0.130 1.0 P P13 1 0.474 0.758 0.370 1.0 P P14 1 0.878 0.772 0.417 1.0 P P15 1 0.526 0.758 0.870 1.0 P P16 1 0.122 0.772 0.917 1.0 P P17 1 0.122 0.228 0.583 1.0 P P18 1 0.526 0.242 0.630 1.0 P P19 1 0.878 0.228 0.083 1.0 O O20 1 0.399 0.037 0.081 1.0 O O21 1 0.601 0.963 0.919 1.0 O O22 1 0.601 0.037 0.581 1.0 O O23 1 0.700 0.787 0.356 1.0 O O24 1 0.399 0.963 0.419 1.0 O O25 1 0.596 0.808 0.790 1.0 O O26 1 0.431 0.514 0.109 1.0 O O27 1 0.978 0.596 0.881 1.0 O O28 1 0.149 0.162 0.301 1.0 O O29 1 0.217 0.340 0.516 1.0 O O30 1 0.978 0.404 0.619 1.0 O O31 1 0.022 0.596 0.381 1.0 O O32 1 0.937 0.049 0.426 1.0 O O33 1 0.851 0.162 0.801 1.0 O O34 1 0.217 0.660 0.984 1.0 O O35 1 0.431 0.486 0.391 1.0 O O36 1 0.404 0.192 0.210 1.0 O O37 1 0.937 0.951 0.074 1.0 O O38 1 0.063 0.951 0.574 1.0 O O39 1 0.596 0.192 0.710 1.0 O O40 1 0.783 0.340 0.016 1.0 O O41 1 0.149 0.838 0.199 1.0 O O42 1 0.300 0.787 0.856 1.0 O O43 1 0.022 0.404 0.119 1.0 O O44 1 0.063 0.049 0.926 1.0 O O45 1 0.569 0.486 0.891 1.0 O O46 1 0.300 0.213 0.644 1.0 O O47 1 0.569 0.514 0.609 1.0 O O48 1 0.783 0.660 0.484 1.0 O O49 1 0.700 0.213 0.144 1.0 O O50 1 0.404 0.808 0.290 1.0 O O51 1 0.851 0.838 0.699 1.0 [/CIF]

La3Si3Cl2

C2/m

monoclinic

La3Si3Cl2 crystallizes in the monoclinic C2/m space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(2), one Cl(1), and three equivalent Cl(2) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent Si(2), four equivalent Si(3), and three equivalent Cl(1) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to two equivalent Si(2), two equivalent Si(3), four equivalent Si(1), and one Cl(2) atom. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent La(1), four equivalent La(3), one Si(1), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent La(3), one Si(1), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent La(3), four equivalent La(2), one Si(2), and one Si(3) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one La(1) and three equivalent La(2) atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra. In the second Cl site, Cl(2) is bonded to one La(3) and three equivalent La(1) atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra.

La3Si3Cl2 crystallizes in the monoclinic C2/m space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(2), one Cl(1), and three equivalent Cl(2) atoms. Both La(1)-Si(1) bond lengths are 3.08 Å. Both La(1)-Si(2) bond lengths are 3.14 Å. The La(1)-Cl(1) bond length is 2.89 Å. There is one shorter (3.02 Å) and two longer (3.04 Å) La(1)-Cl(2) bond lengths. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent Si(2), four equivalent Si(3), and three equivalent Cl(1) atoms. Both La(2)-Si(2) bond lengths are 3.11 Å. There are two shorter (3.16 Å) and two longer (3.31 Å) La(2)-Si(3) bond lengths. There are two shorter (3.07 Å) and one longer (3.18 Å) La(2)-Cl(1) bond length. In the third La site, La(3) is bonded in a 9-coordinate geometry to two equivalent Si(2), two equivalent Si(3), four equivalent Si(1), and one Cl(2) atom. Both La(3)-Si(2) bond lengths are 3.19 Å. Both La(3)-Si(3) bond lengths are 3.15 Å. There are two shorter (3.16 Å) and two longer (3.17 Å) La(3)-Si(1) bond lengths. The La(3)-Cl(2) bond length is 3.01 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent La(1), four equivalent La(3), one Si(1), and one Si(2) atom. The Si(1)-Si(1) bond length is 2.43 Å. The Si(1)-Si(2) bond length is 2.38 Å. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent La(3), one Si(1), and one Si(3) atom. The Si(2)-Si(3) bond length is 2.40 Å. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent La(3), four equivalent La(2), one Si(2), and one Si(3) atom. The Si(3)-Si(3) bond length is 2.37 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one La(1) and three equivalent La(2) atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra. In the second Cl site, Cl(2) is bonded to one La(3) and three equivalent La(1) atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra.

[CIF] data_La3Si3Cl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.264 _cell_length_b 9.324 _cell_length_c 10.652 _cell_angle_alpha 97.764 _cell_angle_beta 90.000 _cell_angle_gamma 103.218 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Si3Cl2 _chemical_formula_sum 'La6 Si6 Cl4' _cell_volume 408.275 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.320 0.640 0.851 1.0 La La1 1 0.680 0.360 0.149 1.0 La La2 1 0.616 0.232 0.490 1.0 La La3 1 0.384 0.768 0.510 1.0 La La4 1 0.536 0.072 0.831 1.0 La La5 1 0.464 0.928 0.169 1.0 Si Si6 1 0.064 0.128 0.051 1.0 Si Si7 1 0.936 0.872 0.949 1.0 Si Si8 1 0.912 0.824 0.723 1.0 Si Si9 1 0.088 0.176 0.277 1.0 Si Si10 1 0.018 0.037 0.611 1.0 Si Si11 1 0.982 0.963 0.389 1.0 Cl Cl12 1 0.773 0.547 0.392 1.0 Cl Cl13 1 0.227 0.453 0.608 1.0 Cl Cl14 1 0.703 0.407 0.874 1.0 Cl Cl15 1 0.297 0.593 0.126 1.0 [/CIF]

U2Ni2In

P4/mbm

tetragonal

U2Ni2In crystallizes in the tetragonal P4/mbm space group. U(1) is bonded in a 6-coordinate geometry to six equivalent Ni(1) and four equivalent In(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to six equivalent U(1), one Ni(1), and two equivalent In(1) atoms. In(1) is bonded to eight equivalent U(1) and four equivalent Ni(1) atoms to form a mixture of corner and face-sharing InU8Ni4 cuboctahedra.

U2Ni2In crystallizes in the tetragonal P4/mbm space group. U(1) is bonded in a 6-coordinate geometry to six equivalent Ni(1) and four equivalent In(1) atoms. There are two shorter (2.80 Å) and four longer (2.83 Å) U(1)-Ni(1) bond lengths. All U(1)-In(1) bond lengths are 3.27 Å. Ni(1) is bonded in a 9-coordinate geometry to six equivalent U(1), one Ni(1), and two equivalent In(1) atoms. The Ni(1)-Ni(1) bond length is 2.68 Å. Both Ni(1)-In(1) bond lengths are 2.81 Å. In(1) is bonded to eight equivalent U(1) and four equivalent Ni(1) atoms to form a mixture of corner and face-sharing InU8Ni4 cuboctahedra.

[CIF] data_U2InNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.188 _cell_length_b 7.188 _cell_length_c 3.729 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2InNi2 _chemical_formula_sum 'U4 In2 Ni4' _cell_volume 192.680 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.163 0.337 0.500 1.0 U U1 1 0.837 0.663 0.500 1.0 U U2 1 0.663 0.163 0.500 1.0 U U3 1 0.337 0.837 0.500 1.0 In In4 1 0.000 0.000 0.000 1.0 In In5 1 0.500 0.500 0.000 1.0 Ni Ni6 1 0.368 0.132 0.000 1.0 Ni Ni7 1 0.632 0.868 0.000 1.0 Ni Ni8 1 0.132 0.632 0.000 1.0 Ni Ni9 1 0.868 0.368 0.000 1.0 [/CIF]

SrSeO3

Pnma

orthorhombic

SrSeO3 is Potassium chlorate-like structured and crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Sr(1) and one Se(1) atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Sr(1) and one Se(1) atom.

SrSeO3 is Potassium chlorate-like structured and crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There is one shorter (2.65 Å) and two longer (3.01 Å) Sr(1)-O(2) bond lengths. There are a spread of Sr(1)-O(1) bond distances ranging from 2.64-2.68 Å. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. The Se(1)-O(2) bond length is 1.71 Å. Both Se(1)-O(1) bond lengths are 1.71 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Sr(1) and one Se(1) atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Sr(1) and one Se(1) atom.

[CIF] data_SrSeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.470 _cell_length_b 5.476 _cell_length_c 12.520 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSeO3 _chemical_formula_sum 'Sr4 Se4 O12' _cell_volume 306.491 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.527 0.250 0.650 1.0 Sr Sr1 1 0.973 0.250 0.150 1.0 Sr Sr2 1 0.473 0.750 0.350 1.0 Sr Sr3 1 0.027 0.750 0.850 1.0 Se Se4 1 0.497 0.250 0.922 1.0 Se Se5 1 0.997 0.750 0.578 1.0 Se Se6 1 0.003 0.250 0.422 1.0 Se Se7 1 0.503 0.750 0.078 1.0 O O8 1 0.968 0.010 0.336 1.0 O O9 1 0.968 0.490 0.336 1.0 O O10 1 0.121 0.250 0.945 1.0 O O11 1 0.379 0.250 0.445 1.0 O O12 1 0.032 0.990 0.664 1.0 O O13 1 0.532 0.490 0.836 1.0 O O14 1 0.621 0.750 0.555 1.0 O O15 1 0.532 0.010 0.836 1.0 O O16 1 0.879 0.750 0.055 1.0 O O17 1 0.032 0.510 0.664 1.0 O O18 1 0.468 0.990 0.164 1.0 O O19 1 0.468 0.510 0.164 1.0 [/CIF]

Si

Fd-3m

cubic

Si crystallizes in the cubic Fd-3m space group. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to four equivalent Si(2) atoms. In the second Si site, Si(2) is bonded to one Si(1) and three equivalent Si(3) atoms to form corner-sharing SiSi4 tetrahedra. In the third Si site, Si(3) is bonded in a distorted see-saw-like geometry to one Si(2) and three equivalent Si(3) atoms.

Si crystallizes in the cubic Fd-3m space group. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to four equivalent Si(2) atoms. All Si(1)-Si(2) bond lengths are 2.82 Å. In the second Si site, Si(2) is bonded to one Si(1) and three equivalent Si(3) atoms to form corner-sharing SiSi4 tetrahedra. All Si(2)-Si(3) bond lengths are 2.30 Å. In the third Si site, Si(3) is bonded in a distorted see-saw-like geometry to one Si(2) and three equivalent Si(3) atoms. There are two shorter (2.33 Å) and one longer (2.44 Å) Si(3)-Si(3) bond length.

[CIF] data_Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.378 _cell_length_b 10.378 _cell_length_c 10.378 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si _chemical_formula_sum Si34 _cell_volume 790.431 _cell_formula_units_Z 34 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.500 0.500 0.500 1.0 Si Si1 1 0.750 0.750 0.750 1.0 Si Si2 1 0.389 0.389 0.389 1.0 Si Si3 1 0.418 0.861 0.861 1.0 Si Si4 1 0.861 0.418 0.861 1.0 Si Si5 1 0.861 0.861 0.418 1.0 Si Si6 1 0.389 0.832 0.389 1.0 Si Si7 1 0.389 0.389 0.832 1.0 Si Si8 1 0.832 0.389 0.389 1.0 Si Si9 1 0.861 0.861 0.861 1.0 Si Si10 1 0.364 0.753 0.753 1.0 Si Si11 1 0.121 0.497 0.886 1.0 Si Si12 1 0.497 0.121 0.497 1.0 Si Si13 1 0.497 0.497 0.121 1.0 Si Si14 1 0.121 0.886 0.497 1.0 Si Si15 1 0.497 0.886 0.121 1.0 Si Si16 1 0.497 0.121 0.886 1.0 Si Si17 1 0.753 0.364 0.753 1.0 Si Si18 1 0.753 0.753 0.364 1.0 Si Si19 1 0.364 0.129 0.753 1.0 Si Si20 1 0.364 0.753 0.129 1.0 Si Si21 1 0.753 0.129 0.753 1.0 Si Si22 1 0.129 0.364 0.753 1.0 Si Si23 1 0.129 0.753 0.364 1.0 Si Si24 1 0.753 0.753 0.129 1.0 Si Si25 1 0.886 0.121 0.497 1.0 Si Si26 1 0.886 0.497 0.121 1.0 Si Si27 1 0.121 0.497 0.497 1.0 Si Si28 1 0.886 0.497 0.497 1.0 Si Si29 1 0.497 0.886 0.497 1.0 Si Si30 1 0.497 0.497 0.886 1.0 Si Si31 1 0.753 0.364 0.129 1.0 Si Si32 1 0.753 0.129 0.364 1.0 Si Si33 1 0.129 0.753 0.753 1.0 [/CIF]

MgPb16O8Br17(Tl)2Br

P1

triclinic

MgPb16O8Br17(Tl)2Br crystallizes in the triclinic P1 space group. The structure consists of two 7440-28-0 atoms and one hydrogen bromide atom inside a MgPb16O8Br17 framework. In the MgPb16O8Br17 framework, Mg(1) is bonded in a 4-coordinate geometry to one Pb(1), one O(7), one Br(13), and one Br(18) atom. There are sixteen inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one Mg(1), one Br(17), one Br(2), one Br(3), and one Br(4) atom to form PbMgBr4 square pyramids that share a cornercorner with one O(7)MgPb3 tetrahedra. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(6), and one Br(12) atom. In the third Pb site, Pb(3) is bonded in a 1-coordinate geometry to one O(3), one Br(3), and one Br(5) atom. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(1), one O(6), one O(7), and one Br(14) atom. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(7) atom. In the sixth Pb site, Pb(6) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one O(8) atom. In the seventh Pb site, Pb(7) is bonded in a 3-coordinate geometry to one O(8), one Br(12), and one Br(8) atom. In the eighth Pb site, Pb(8) is bonded in a 1-coordinate geometry to one O(5), one Br(1), and one Br(17) atom. In the ninth Pb site, Pb(9) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(8) atom. In the tenth Pb site, Pb(10) is bonded in a 3-coordinate geometry to one O(6), one Br(6), and one Br(7) atom. In the eleventh Pb site, Pb(11) is bonded in a 3-coordinate geometry to one O(1), one Br(11), and one Br(9) atom. In the twelfth Pb site, Pb(12) is bonded in a 3-coordinate geometry to one O(3), one O(5), and one O(8) atom. In the thirteenth Pb site, Pb(13) is bonded in a 3-coordinate geometry to one O(2), one O(6), one O(7), and one Br(5) atom. In the fourteenth Pb site, Pb(14) is bonded in a 1-coordinate geometry to one O(2), one Br(12), one Br(15), and one Br(2) atom. In the fifteenth Pb site, Pb(15) is bonded in a 3-coordinate geometry to one O(3), one O(4), one O(5), and one Br(4) atom. In the sixteenth Pb site, Pb(16) is bonded in a 3-coordinate geometry to one O(4), one Br(14), and one Br(16) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Pb(11), one Pb(2), one Pb(4), and one Pb(5) atom to form OPb4 tetrahedra that share an edgeedge with one O(7)MgPb3 tetrahedra, an edgeedge with one O(2)Pb4 tetrahedra, and an edgeedge with one O(6)Pb4 tetrahedra. In the second O site, O(2) is bonded to one Pb(13), one Pb(14), one Pb(2), and one Pb(5) atom to form OPb4 tetrahedra that share an edgeedge with one O(7)MgPb3 tetrahedra, an edgeedge with one O(1)Pb4 tetrahedra, and an edgeedge with one O(6)Pb4 tetrahedra. In the third O site, O(3) is bonded to one Pb(12), one Pb(15), one Pb(3), and one Pb(9) atom to form edge-sharing OPb4 tetrahedra. In the fourth O site, O(4) is bonded to one Pb(15), one Pb(16), one Pb(6), and one Pb(9) atom to form edge-sharing OPb4 tetrahedra. In the fifth O site, O(5) is bonded to one Pb(12), one Pb(15), one Pb(6), and one Pb(8) atom to form edge-sharing OPb4 tetrahedra. In the sixth O site, O(6) is bonded to one Pb(10), one Pb(13), one Pb(2), and one Pb(4) atom to form OPb4 tetrahedra that share an edgeedge with one O(7)MgPb3 tetrahedra, an edgeedge with one O(1)Pb4 tetrahedra, and an edgeedge with one O(2)Pb4 tetrahedra. In the seventh O site, O(7) is bonded to one Mg(1), one Pb(13), one Pb(4), and one Pb(5) atom to form distorted OMgPb3 tetrahedra that share a cornercorner with one Pb(1)MgBr4 square pyramid, an edgeedge with one O(1)Pb4 tetrahedra, an edgeedge with one O(2)Pb4 tetrahedra, and an edgeedge with one O(6)Pb4 tetrahedra. In the eighth O site, O(8) is bonded to one Pb(12), one Pb(6), one Pb(7), and one Pb(9) atom to form edge-sharing OPb4 tetrahedra. There are seventeen inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Pb(8) atom. In the second Br site, Br(2) is bonded in a bent 120 degrees geometry to one Pb(1) and one Pb(14) atom. In the third Br site, Br(3) is bonded in a distorted bent 150 degrees geometry to one Pb(1) and one Pb(3) atom. In the fourth Br site, Br(4) is bonded in a distorted bent 120 degrees geometry to one Pb(1) and one Pb(15) atom. In the fifth Br site, Br(5) is bonded in a distorted water-like geometry to one Pb(13) and one Pb(3) atom. In the sixth Br site, Br(6) is bonded in a distorted single-bond geometry to one Pb(10) atom. In the seventh Br site, Br(7) is bonded in a single-bond geometry to one Pb(10) atom. In the eighth Br site, Br(8) is bonded in a single-bond geometry to one Pb(7) atom. In the ninth Br site, Br(9) is bonded in a distorted single-bond geometry to one Pb(11) atom. In the tenth Br site, Br(11) is bonded in a single-bond geometry to one Pb(11) atom. In the eleventh Br site, Br(12) is bonded in a 3-coordinate geometry to one Pb(14), one Pb(2), and one Pb(7) atom. In the twelfth Br site, Br(13) is bonded in a single-bond geometry to one Mg(1) atom. In the thirteenth Br site, Br(14) is bonded in a distorted water-like geometry to one Pb(16) and one Pb(4) atom. In the fourteenth Br site, Br(15) is bonded in a 1-coordinate geometry to one Pb(14) atom. In the fifteenth Br site, Br(16) is bonded in a single-bond geometry to one Pb(16) atom. In the sixteenth Br site, Br(17) is bonded in a 2-coordinate geometry to one Pb(1) and one Pb(8) atom. In the seventeenth Br site, Br(18) is bonded in a single-bond geometry to one Mg(1) atom.

MgPb16O8Br17(Tl)2Br crystallizes in the triclinic P1 space group. The structure consists of two 7440-28-0 atoms and one hydrogen bromide atom inside a MgPb16O8Br17 framework. In the MgPb16O8Br17 framework, Mg(1) is bonded in a 4-coordinate geometry to one Pb(1), one O(7), one Br(13), and one Br(18) atom. The Mg(1)-Pb(1) bond length is 2.90 Å. The Mg(1)-O(7) bond length is 1.96 Å. The Mg(1)-Br(13) bond length is 2.58 Å. The Mg(1)-Br(18) bond length is 2.82 Å. There are sixteen inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one Mg(1), one Br(17), one Br(2), one Br(3), and one Br(4) atom to form PbMgBr4 square pyramids that share a cornercorner with one O(7)MgPb3 tetrahedra. The Pb(1)-Br(17) bond length is 3.15 Å. The Pb(1)-Br(2) bond length is 3.11 Å. The Pb(1)-Br(3) bond length is 3.11 Å. The Pb(1)-Br(4) bond length is 3.11 Å. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(6), and one Br(12) atom. The Pb(2)-O(1) bond length is 2.33 Å. The Pb(2)-O(2) bond length is 2.38 Å. The Pb(2)-O(6) bond length is 2.39 Å. The Pb(2)-Br(12) bond length is 3.29 Å. In the third Pb site, Pb(3) is bonded in a 1-coordinate geometry to one O(3), one Br(3), and one Br(5) atom. The Pb(3)-O(3) bond length is 2.31 Å. The Pb(3)-Br(3) bond length is 3.03 Å. The Pb(3)-Br(5) bond length is 2.93 Å. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(1), one O(6), one O(7), and one Br(14) atom. The Pb(4)-O(1) bond length is 2.41 Å. The Pb(4)-O(6) bond length is 2.30 Å. The Pb(4)-O(7) bond length is 2.40 Å. The Pb(4)-Br(14) bond length is 3.18 Å. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(7) atom. The Pb(5)-O(1) bond length is 2.38 Å. The Pb(5)-O(2) bond length is 2.36 Å. The Pb(5)-O(7) bond length is 2.37 Å. In the sixth Pb site, Pb(6) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one O(8) atom. The Pb(6)-O(4) bond length is 2.35 Å. The Pb(6)-O(5) bond length is 2.40 Å. The Pb(6)-O(8) bond length is 2.34 Å. In the seventh Pb site, Pb(7) is bonded in a 3-coordinate geometry to one O(8), one Br(12), and one Br(8) atom. The Pb(7)-O(8) bond length is 2.31 Å. The Pb(7)-Br(12) bond length is 2.96 Å. The Pb(7)-Br(8) bond length is 2.95 Å. In the eighth Pb site, Pb(8) is bonded in a 1-coordinate geometry to one O(5), one Br(1), and one Br(17) atom. The Pb(8)-O(5) bond length is 2.30 Å. The Pb(8)-Br(1) bond length is 2.98 Å. The Pb(8)-Br(17) bond length is 2.94 Å. In the ninth Pb site, Pb(9) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(8) atom. The Pb(9)-O(3) bond length is 2.39 Å. The Pb(9)-O(4) bond length is 2.33 Å. The Pb(9)-O(8) bond length is 2.42 Å. In the tenth Pb site, Pb(10) is bonded in a 3-coordinate geometry to one O(6), one Br(6), and one Br(7) atom. The Pb(10)-O(6) bond length is 2.32 Å. The Pb(10)-Br(6) bond length is 2.93 Å. The Pb(10)-Br(7) bond length is 2.94 Å. In the eleventh Pb site, Pb(11) is bonded in a 3-coordinate geometry to one O(1), one Br(11), and one Br(9) atom. The Pb(11)-O(1) bond length is 2.32 Å. The Pb(11)-Br(11) bond length is 2.98 Å. The Pb(11)-Br(9) bond length is 2.91 Å. In the twelfth Pb site, Pb(12) is bonded in a 3-coordinate geometry to one O(3), one O(5), and one O(8) atom. The Pb(12)-O(3) bond length is 2.41 Å. The Pb(12)-O(5) bond length is 2.34 Å. The Pb(12)-O(8) bond length is 2.35 Å. In the thirteenth Pb site, Pb(13) is bonded in a 3-coordinate geometry to one O(2), one O(6), one O(7), and one Br(5) atom. The Pb(13)-O(2) bond length is 2.40 Å. The Pb(13)-O(6) bond length is 2.41 Å. The Pb(13)-O(7) bond length is 2.30 Å. The Pb(13)-Br(5) bond length is 3.25 Å. In the fourteenth Pb site, Pb(14) is bonded in a 1-coordinate geometry to one O(2), one Br(12), one Br(15), and one Br(2) atom. The Pb(14)-O(2) bond length is 2.30 Å. The Pb(14)-Br(12) bond length is 3.26 Å. The Pb(14)-Br(15) bond length is 2.91 Å. The Pb(14)-Br(2) bond length is 3.00 Å. In the fifteenth Pb site, Pb(15) is bonded in a 3-coordinate geometry to one O(3), one O(4), one O(5), and one Br(4) atom. The Pb(15)-O(3) bond length is 2.34 Å. The Pb(15)-O(4) bond length is 2.39 Å. The Pb(15)-O(5) bond length is 2.37 Å. The Pb(15)-Br(4) bond length is 3.26 Å. In the sixteenth Pb site, Pb(16) is bonded in a 3-coordinate geometry to one O(4), one Br(14), and one Br(16) atom. The Pb(16)-O(4) bond length is 2.32 Å. The Pb(16)-Br(14) bond length is 2.94 Å. The Pb(16)-Br(16) bond length is 2.98 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Pb(11), one Pb(2), one Pb(4), and one Pb(5) atom to form OPb4 tetrahedra that share an edgeedge with one O(7)MgPb3 tetrahedra, an edgeedge with one O(2)Pb4 tetrahedra, and an edgeedge with one O(6)Pb4 tetrahedra. In the second O site, O(2) is bonded to one Pb(13), one Pb(14), one Pb(2), and one Pb(5) atom to form OPb4 tetrahedra that share an edgeedge with one O(7)MgPb3 tetrahedra, an edgeedge with one O(1)Pb4 tetrahedra, and an edgeedge with one O(6)Pb4 tetrahedra. In the third O site, O(3) is bonded to one Pb(12), one Pb(15), one Pb(3), and one Pb(9) atom to form edge-sharing OPb4 tetrahedra. In the fourth O site, O(4) is bonded to one Pb(15), one Pb(16), one Pb(6), and one Pb(9) atom to form edge-sharing OPb4 tetrahedra. In the fifth O site, O(5) is bonded to one Pb(12), one Pb(15), one Pb(6), and one Pb(8) atom to form edge-sharing OPb4 tetrahedra. In the sixth O site, O(6) is bonded to one Pb(10), one Pb(13), one Pb(2), and one Pb(4) atom to form OPb4 tetrahedra that share an edgeedge with one O(7)MgPb3 tetrahedra, an edgeedge with one O(1)Pb4 tetrahedra, and an edgeedge with one O(2)Pb4 tetrahedra. In the seventh O site, O(7) is bonded to one Mg(1), one Pb(13), one Pb(4), and one Pb(5) atom to form distorted OMgPb3 tetrahedra that share a cornercorner with one Pb(1)MgBr4 square pyramid, an edgeedge with one O(1)Pb4 tetrahedra, an edgeedge with one O(2)Pb4 tetrahedra, and an edgeedge with one O(6)Pb4 tetrahedra. In the eighth O site, O(8) is bonded to one Pb(12), one Pb(6), one Pb(7), and one Pb(9) atom to form edge-sharing OPb4 tetrahedra. There are seventeen inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Pb(8) atom. In the second Br site, Br(2) is bonded in a bent 120 degrees geometry to one Pb(1) and one Pb(14) atom. In the third Br site, Br(3) is bonded in a distorted bent 150 degrees geometry to one Pb(1) and one Pb(3) atom. In the fourth Br site, Br(4) is bonded in a distorted bent 120 degrees geometry to one Pb(1) and one Pb(15) atom. In the fifth Br site, Br(5) is bonded in a distorted water-like geometry to one Pb(13) and one Pb(3) atom. In the sixth Br site, Br(6) is bonded in a distorted single-bond geometry to one Pb(10) atom. In the seventh Br site, Br(7) is bonded in a single-bond geometry to one Pb(10) atom. In the eighth Br site, Br(8) is bonded in a single-bond geometry to one Pb(7) atom. In the ninth Br site, Br(9) is bonded in a distorted single-bond geometry to one Pb(11) atom. In the tenth Br site, Br(11) is bonded in a single-bond geometry to one Pb(11) atom. In the eleventh Br site, Br(12) is bonded in a 3-coordinate geometry to one Pb(14), one Pb(2), and one Pb(7) atom. In the twelfth Br site, Br(13) is bonded in a single-bond geometry to one Mg(1) atom. In the thirteenth Br site, Br(14) is bonded in a distorted water-like geometry to one Pb(16) and one Pb(4) atom. In the fourteenth Br site, Br(15) is bonded in a 1-coordinate geometry to one Pb(14) atom. In the fifteenth Br site, Br(16) is bonded in a single-bond geometry to one Pb(16) atom. In the sixteenth Br site, Br(17) is bonded in a 2-coordinate geometry to one Pb(1) and one Pb(8) atom. In the seventeenth Br site, Br(18) is bonded in a single-bond geometry to one Mg(1) atom.

[CIF] data_MgTl2Pb16(Br9O4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.483 _cell_length_b 12.602 _cell_length_c 12.802 _cell_angle_alpha 90.388 _cell_angle_beta 88.372 _cell_angle_gamma 89.567 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTl2Pb16(Br9O4)2 _chemical_formula_sum 'Mg1 Tl2 Pb16 Br18 O8' _cell_volume 1367.926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.809 0.364 0.907 1.0 Tl Tl1 1 0.662 0.757 0.749 1.0 Tl Tl2 1 0.330 0.253 0.248 1.0 Pb Pb3 1 0.875 0.285 0.113 1.0 Pb Pb4 1 0.355 0.187 0.611 1.0 Pb Pb5 1 0.189 0.671 0.019 1.0 Pb Pb6 1 0.627 0.393 0.667 1.0 Pb Pb7 1 0.654 0.129 0.797 1.0 Pb Pb8 1 0.643 0.806 0.383 1.0 Pb Pb9 1 0.171 0.833 0.476 1.0 Pb Pb10 1 0.822 0.979 0.164 1.0 Pb Pb11 1 0.363 0.611 0.301 1.0 Pb Pb12 1 0.166 0.479 0.650 1.0 Pb Pb13 1 0.819 0.162 0.504 1.0 Pb Pb14 1 0.358 0.885 0.195 1.0 Pb Pb15 1 0.355 0.317 0.873 1.0 Pb Pb16 1 0.187 0.023 0.835 1.0 Pb Pb17 1 0.655 0.691 0.114 1.0 Pb Pb18 1 0.826 0.518 0.331 1.0 Br Br19 1 0.891 0.867 0.962 1.0 Br Br20 1 0.143 0.127 0.045 1.0 Br Br21 1 0.116 0.468 0.135 1.0 Br Br22 1 0.585 0.437 0.128 1.0 Br Br23 1 0.398 0.572 0.859 1.0 Br Br24 1 0.396 0.627 0.559 1.0 Br Br25 1 0.110 0.362 0.455 1.0 Br Br26 1 0.118 0.036 0.367 1.0 Br Br27 1 0.592 0.066 0.367 1.0 Br Br28 1 0.003 0.754 0.249 1.0 Br Br29 1 0.872 0.965 0.626 1.0 Br Br30 1 0.381 0.928 0.631 1.0 Br Br31 1 0.892 0.552 0.850 1.0 Br Br32 1 0.598 0.367 0.422 1.0 Br Br33 1 0.399 0.873 0.932 1.0 Br Br34 1 0.880 0.631 0.531 1.0 Br Br35 1 0.605 0.125 0.061 1.0 Br Br36 1 0.994 0.257 0.752 1.0 O O37 1 0.626 0.206 0.630 1.0 O O38 1 0.376 0.146 0.791 1.0 O O39 1 0.380 0.703 0.139 1.0 O O40 1 0.633 0.642 0.294 1.0 O O41 1 0.630 0.856 0.203 1.0 O O42 1 0.362 0.359 0.690 1.0 O O43 1 0.622 0.312 0.837 1.0 O O44 1 0.373 0.795 0.355 1.0 [/CIF]

Li7Mn5O12

P1

triclinic

Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are fourteen inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(14), one O(16), one O(21), one O(23), one O(5), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Li site, Li(2) is bonded to one O(13), one O(15), one O(22), one O(24), one O(6), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third Li site, Li(3) is bonded to one O(1), one O(14), one O(15), one O(3), one O(6), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Mn(8)O6 octahedra, a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-14°. In the fourth Li site, Li(4) is bonded to one O(13), one O(16), one O(2), one O(4), one O(5), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mn(10)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. In the fifth Li site, Li(5) is bonded to one O(11), one O(13), one O(16), one O(6), one O(7), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(11)O6 octahedra, a cornercorner with one Li(13)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the sixth Li site, Li(6) is bonded to one O(10), one O(12), one O(14), one O(15), one O(5), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(12)O6 octahedra, a cornercorner with one Li(14)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the seventh Li site, Li(7) is bonded to one O(10), one O(17), one O(19), one O(23), one O(4), and one O(5) atom to form distorted LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the eighth Li site, Li(8) is bonded to one O(18), one O(20), one O(24), one O(3), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the ninth Li site, Li(9) is bonded to one O(1), one O(11), one O(17), one O(19), one O(21), and one O(7) atom to form distorted LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the tenth Li site, Li(10) is bonded to one O(12), one O(18), one O(2), one O(20), one O(22), and one O(8) atom to form distorted LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the eleventh Li site, Li(11) is bonded to one O(11), one O(16), one O(2), one O(20), one O(21), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Mn(10)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, and an edgeedge with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the twelfth Li site, Li(12) is bonded to one O(1), one O(10), one O(12), one O(15), one O(19), and one O(22) atom to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the thirteenth Li site, Li(13) is bonded to one O(11), one O(13), one O(17), one O(24), one O(4), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the fourteenth Li site, Li(14) is bonded to one O(10), one O(12), one O(14), one O(18), one O(23), and one O(3) atom to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. There are ten inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(14), one O(16), one O(18), one O(20), one O(6), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Mn site, Mn(2) is bonded to one O(13), one O(15), one O(17), one O(19), one O(5), and one O(7) atom to form MnO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Li(9)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), one O(20), one O(22), one O(24), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(19), one O(2), one O(21), one O(23), and one O(5) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the fifth Mn site, Mn(5) is bonded to one O(17), one O(21), one O(23), one O(3), one O(7), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(9)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(18), one O(22), one O(24), one O(4), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the seventh Mn site, Mn(7) is bonded to one O(11), one O(13), one O(19), one O(2), one O(22), and one O(4) atom to form MnO6 octahedra that share a cornercorner with one Li(13)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(11)O6 octahedra, corners with two equivalent Li(12)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, and an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the eighth Mn site, Mn(8) is bonded to one O(1), one O(12), one O(14), one O(20), one O(21), and one O(3) atom to form MnO6 octahedra that share a cornercorner with one Li(14)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(11)O6 octahedra, corners with two equivalent Li(12)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the ninth Mn site, Mn(9) is bonded to one O(1), one O(10), one O(15), one O(17), one O(24), and one O(3) atom to form MnO6 octahedra that share a cornercorner with one Li(12)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(13)O6 octahedra, corners with two equivalent Li(14)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the tenth Mn site, Mn(10) is bonded to one O(16), one O(18), one O(2), one O(23), one O(4), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(11)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(13)O6 octahedra, corners with two equivalent Li(14)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(12), one Li(3), one Li(9), one Mn(3), one Mn(8), and one Mn(9) atom to form distorted OLi3Mn3 octahedra that share a cornercorner with one O(3)Li3Mn3 octahedra, a cornercorner with one O(15)Li4Mn2 octahedra, corners with two equivalent O(11)Li4Mn2 octahedra, corners with two equivalent O(12)Li4Mn2 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, and an edgeedge with one O(7)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(10), one Li(11), one Li(4), one Mn(10), one Mn(4), and one Mn(7) atom to form distorted OLi3Mn3 octahedra that share a cornercorner with one O(4)Li3Mn3 octahedra, a cornercorner with one O(16)Li4Mn2 octahedra, corners with two equivalent O(11)Li4Mn2 octahedra, corners with two equivalent O(12)Li4Mn2 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(14), one Li(3), one Li(8), one Mn(5), one Mn(8), and one Mn(9) atom to form distorted OLi3Mn3 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(14)Li4Mn2 octahedra, corners with two equivalent O(10)Li4Mn2 octahedra, corners with two equivalent O(9)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, and an edgeedge with one O(7)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(13), one Li(4), one Li(7), one Mn(10), one Mn(6), and one Mn(7) atom to form distorted OLi3Mn3 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(13)Li4Mn2 octahedra, corners with two equivalent O(10)Li4Mn2 octahedra, corners with two equivalent O(9)Li4Mn2 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, and an edgeedge with one O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Li(6), one Li(7), one Mn(2), and one Mn(4) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(19)Li3Mn3 octahedra, a cornercorner with one O(23)Li3Mn3 octahedra, corners with two equivalent O(7)Li4Mn2 octahedra, corners with two equivalent O(8)Li4Mn2 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, and an edgeedge with one O(16)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(5), one Li(8), one Mn(1), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(20)Li3Mn3 octahedra, a cornercorner with one O(24)Li3Mn3 octahedra, corners with two equivalent O(7)Li4Mn2 octahedra, corners with two equivalent O(8)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(5), one Li(9), one Mn(2), and one Mn(5) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(17)Li3Mn3 octahedra, a cornercorner with one O(21)Li3Mn3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the eighth O site, O(8) is bonded to one Li(10), one Li(2), one Li(4), one Li(6), one Mn(1), and one Mn(6) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(18)Li3Mn3 octahedra, a cornercorner with one O(22)Li3Mn3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, and an edgeedge with one O(16)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the ninth O site, O(9) is bonded to one Li(11), one Li(13), one Li(5), one Li(8), one Mn(10), and one Mn(5) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(11)Li4Mn2 octahedra, a cornercorner with one O(16)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, and an edgeedge with one O(7)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the tenth O site, O(10) is bonded to one Li(12), one Li(14), one Li(6), one Li(7), one Mn(6), and one Mn(9) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(12)Li4Mn2 octahedra, a cornercorner with one O(15)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, and an edgeedge with one O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eleventh O site, O(11) is bonded to one Li(11), one Li(13), one Li(5), one Li(9), one Mn(3), and one Mn(7) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(13)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the twelfth O site, O(12) is bonded to one Li(10), one Li(12), one Li(14), one Li(6), one Mn(4), and one Mn(8) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(10)Li4Mn2 octahedra, a cornercorner with one O(14)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, and an edgeedge with one O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the thirteenth O site, O(13) is bonded to one Li(13), one Li(2), one Li(4), one Li(5), one Mn(2), and one Mn(7) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(4)Li3Mn3 octahedra, a cornercorner with one O(11)Li4Mn2 octahedra, corners with two equivalent O(15)Li4Mn2 octahedra, corners with two equivalent O(16)Li4Mn2 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(14), one Li(3), one Li(6), one Mn(1), and one Mn(8) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(3)Li3Mn3 octahedra, a cornercorner with one O(12)Li4Mn2 octahedra, corners with two equivalent O(15)Li4Mn2 octahedra, corners with two equivalent O(16)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, and an edgeedge with one O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifteenth O site, O(15) is bonded to one Li(12), one Li(2), one Li(3), one Li(6), one Mn(2), and one Mn(9) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(10)Li4Mn2 octahedra, corners with two equivalent O(13)Li4Mn2 octahedra, corners with two equivalent O(14)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, and an edgeedge with one O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(11), one Li(4), one Li(5), one Mn(1), and one Mn(10) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, corners with two equivalent O(13)Li4Mn2 octahedra, corners with two equivalent O(14)Li4Mn2 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventeenth O site, O(17) is bonded to one Li(13), one Li(7), one Li(9), one Mn(2), one Mn(5), and one Mn(9) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(19)Li3Mn3 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, corners with two equivalent O(23)Li3Mn3 octahedra, corners with two equivalent O(24)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(14), one Li(8), one Mn(1), one Mn(10), and one Mn(6) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(20)Li3Mn3 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, corners with two equivalent O(23)Li3Mn3 octahedra, corners with two equivalent O(24)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the nineteenth O site, O(19) is bonded to one Li(12), one Li(7), one Li(9), one Mn(2), one Mn(4), and one Mn(7) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(17)Li3Mn3 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(21)Li3Mn3 octahedra, corners with two equivalent O(22)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, and an edgeedge with one O(7)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the twentieth O site, O(20) is bonded to one Li(10), one Li(11), one Li(8), one Mn(1), one Mn(3), and one Mn(8) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(18)Li3Mn3 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(21)Li3Mn3 octahedra, corners with two equivalent O(22)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the twenty-first O site, O(21) is bonded to one Li(1), one Li(11), one Li(9), one Mn(4), one Mn(5), and one Mn(8) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(23)Li3Mn3 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, corners with two equivalent O(19)Li3Mn3 octahedra, corners with two equivalent O(20)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the twenty-second O site, O(22) is bonded to one Li(10), one Li(12), one Li(2), one Mn(3), one Mn(6), and one Mn(7) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(24)Li3Mn3 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, corners with two equivalent O(19)Li3Mn3 octahedra, corners with two equivalent O(20)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, and an edgeedge with one O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the twenty-third O site, O(23) is bonded to one Li(1), one Li(14), one Li(7), one Mn(10), one Mn(4), and one Mn(5) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(21)Li3Mn3 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(17)Li3Mn3 octahedra, corners with two equivalent O(18)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the twenty-fourth O site, O(24) is bonded to one Li(13), one Li(2), one Li(8), one Mn(3), one Mn(6), and one Mn(9) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(22)Li3Mn3 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(17)Li3Mn3 octahedra, corners with two equivalent O(18)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°.

Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are fourteen inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(14), one O(16), one O(21), one O(23), one O(5), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. The Li(1)-O(14) bond length is 2.34 Å. The Li(1)-O(16) bond length is 2.37 Å. The Li(1)-O(21) bond length is 2.10 Å. The Li(1)-O(23) bond length is 2.10 Å. The Li(1)-O(5) bond length is 2.14 Å. The Li(1)-O(7) bond length is 2.31 Å. In the second Li site, Li(2) is bonded to one O(13), one O(15), one O(22), one O(24), one O(6), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. The Li(2)-O(13) bond length is 2.38 Å. The Li(2)-O(15) bond length is 2.34 Å. The Li(2)-O(22) bond length is 2.10 Å. The Li(2)-O(24) bond length is 2.11 Å. The Li(2)-O(6) bond length is 2.30 Å. The Li(2)-O(8) bond length is 2.15 Å. In the third Li site, Li(3) is bonded to one O(1), one O(14), one O(15), one O(3), one O(6), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Mn(8)O6 octahedra, a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-14°. The Li(3)-O(1) bond length is 2.13 Å. The Li(3)-O(14) bond length is 2.11 Å. The Li(3)-O(15) bond length is 2.11 Å. The Li(3)-O(3) bond length is 2.13 Å. The Li(3)-O(6) bond length is 2.16 Å. The Li(3)-O(7) bond length is 2.16 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(16), one O(2), one O(4), one O(5), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mn(10)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. The Li(4)-O(13) bond length is 2.08 Å. The Li(4)-O(16) bond length is 2.08 Å. The Li(4)-O(2) bond length is 2.14 Å. The Li(4)-O(4) bond length is 2.14 Å. The Li(4)-O(5) bond length is 2.17 Å. The Li(4)-O(8) bond length is 2.17 Å. In the fifth Li site, Li(5) is bonded to one O(11), one O(13), one O(16), one O(6), one O(7), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(11)O6 octahedra, a cornercorner with one Li(13)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. The Li(5)-O(11) bond length is 2.05 Å. The Li(5)-O(13) bond length is 2.13 Å. The Li(5)-O(16) bond length is 2.13 Å. The Li(5)-O(6) bond length is 2.17 Å. The Li(5)-O(7) bond length is 2.17 Å. The Li(5)-O(9) bond length is 2.05 Å. In the sixth Li site, Li(6) is bonded to one O(10), one O(12), one O(14), one O(15), one O(5), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(12)O6 octahedra, a cornercorner with one Li(14)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. The Li(6)-O(10) bond length is 2.07 Å. The Li(6)-O(12) bond length is 2.07 Å. The Li(6)-O(14) bond length is 2.10 Å. The Li(6)-O(15) bond length is 2.10 Å. The Li(6)-O(5) bond length is 2.16 Å. The Li(6)-O(8) bond length is 2.16 Å. In the seventh Li site, Li(7) is bonded to one O(10), one O(17), one O(19), one O(23), one O(4), and one O(5) atom to form distorted LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Li(7)-O(10) bond length is 2.18 Å. The Li(7)-O(17) bond length is 2.02 Å. The Li(7)-O(19) bond length is 2.18 Å. The Li(7)-O(23) bond length is 1.99 Å. The Li(7)-O(4) bond length is 2.56 Å. The Li(7)-O(5) bond length is 2.12 Å. In the eighth Li site, Li(8) is bonded to one O(18), one O(20), one O(24), one O(3), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Li(8)-O(18) bond length is 2.21 Å. The Li(8)-O(20) bond length is 2.19 Å. The Li(8)-O(24) bond length is 2.27 Å. The Li(8)-O(3) bond length is 2.53 Å. The Li(8)-O(6) bond length is 2.07 Å. The Li(8)-O(9) bond length is 2.12 Å. In the ninth Li site, Li(9) is bonded to one O(1), one O(11), one O(17), one O(19), one O(21), and one O(7) atom to form distorted LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Li(9)-O(1) bond length is 2.52 Å. The Li(9)-O(11) bond length is 2.12 Å. The Li(9)-O(17) bond length is 2.18 Å. The Li(9)-O(19) bond length is 2.21 Å. The Li(9)-O(21) bond length is 2.27 Å. The Li(9)-O(7) bond length is 2.08 Å. In the tenth Li site, Li(10) is bonded to one O(12), one O(18), one O(2), one O(20), one O(22), and one O(8) atom to form distorted LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Li(10)-O(12) bond length is 2.18 Å. The Li(10)-O(18) bond length is 2.19 Å. The Li(10)-O(2) bond length is 2.57 Å. The Li(10)-O(20) bond length is 2.02 Å. The Li(10)-O(22) bond length is 1.99 Å. The Li(10)-O(8) bond length is 2.12 Å. In the eleventh Li site, Li(11) is bonded to one O(11), one O(16), one O(2), one O(20), one O(21), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Mn(10)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, and an edgeedge with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. The Li(11)-O(11) bond length is 2.25 Å. The Li(11)-O(16) bond length is 2.08 Å. The Li(11)-O(2) bond length is 2.23 Å. The Li(11)-O(20) bond length is 2.10 Å. The Li(11)-O(21) bond length is 2.10 Å. The Li(11)-O(9) bond length is 2.09 Å. In the twelfth Li site, Li(12) is bonded to one O(1), one O(10), one O(12), one O(15), one O(19), and one O(22) atom to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. The Li(12)-O(1) bond length is 2.29 Å. The Li(12)-O(10) bond length is 2.09 Å. The Li(12)-O(12) bond length is 2.16 Å. The Li(12)-O(15) bond length is 2.09 Å. The Li(12)-O(19) bond length is 2.10 Å. The Li(12)-O(22) bond length is 2.07 Å. In the thirteenth Li site, Li(13) is bonded to one O(11), one O(13), one O(17), one O(24), one O(4), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. The Li(13)-O(11) bond length is 2.09 Å. The Li(13)-O(13) bond length is 2.09 Å. The Li(13)-O(17) bond length is 2.08 Å. The Li(13)-O(24) bond length is 2.12 Å. The Li(13)-O(4) bond length is 2.22 Å. The Li(13)-O(9) bond length is 2.25 Å. In the fourteenth Li site, Li(14) is bonded to one O(10), one O(12), one O(14), one O(18), one O(23), and one O(3) atom to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. The Li(14)-O(10) bond length is 2.17 Å. The Li(14)-O(12) bond length is 2.09 Å. The Li(14)-O(14) bond length is 2.09 Å. The Li(14)-O(18) bond length is 2.10 Å. The Li(14)-O(23) bond length is 2.07 Å. The Li(14)-O(3) bond length is 2.29 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(14), one O(16), one O(18), one O(20), one O(6), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. The Mn(1)-O(14) bond length is 1.97 Å. The Mn(1)-O(16) bond length is 1.96 Å. The Mn(1)-O(18) bond length is 1.96 Å. The Mn(1)-O(20) bond length is 1.91 Å. The Mn(1)-O(6) bond length is 1.97 Å. The Mn(1)-O(8) bond length is 1.96 Å. In the second Mn site, Mn(2) is bonded to one O(13), one O(15), one O(17), one O(19), one O(5), and one O(7) atom to form MnO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Li(9)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. The Mn(2)-O(13) bond length is 1.96 Å. The Mn(2)-O(15) bond length is 1.97 Å. The Mn(2)-O(17) bond length is 1.92 Å. The Mn(2)-O(19) bond length is 1.96 Å. The Mn(2)-O(5) bond length is 1.97 Å. The Mn(2)-O(7) bond length is 1.96 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), one O(20), one O(22), one O(24), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Mn(3)-O(1) bond length is 2.05 Å. The Mn(3)-O(11) bond length is 1.97 Å. The Mn(3)-O(20) bond length is 2.19 Å. The Mn(3)-O(22) bond length is 2.21 Å. The Mn(3)-O(24) bond length is 2.00 Å. The Mn(3)-O(6) bond length is 1.95 Å. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(19), one O(2), one O(21), one O(23), and one O(5) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Mn(4)-O(12) bond length is 1.92 Å. The Mn(4)-O(19) bond length is 1.96 Å. The Mn(4)-O(2) bond length is 1.99 Å. The Mn(4)-O(21) bond length is 1.97 Å. The Mn(4)-O(23) bond length is 1.95 Å. The Mn(4)-O(5) bond length is 1.93 Å. In the fifth Mn site, Mn(5) is bonded to one O(17), one O(21), one O(23), one O(3), one O(7), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(9)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Mn(5)-O(17) bond length is 2.20 Å. The Mn(5)-O(21) bond length is 2.00 Å. The Mn(5)-O(23) bond length is 2.19 Å. The Mn(5)-O(3) bond length is 2.04 Å. The Mn(5)-O(7) bond length is 1.95 Å. The Mn(5)-O(9) bond length is 1.97 Å. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(18), one O(22), one O(24), one O(4), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The Mn(6)-O(10) bond length is 1.92 Å. The Mn(6)-O(18) bond length is 1.96 Å. The Mn(6)-O(22) bond length is 1.95 Å. The Mn(6)-O(24) bond length is 1.97 Å. The Mn(6)-O(4) bond length is 1.99 Å. The Mn(6)-O(8) bond length is 1.94 Å. In the seventh Mn site, Mn(7) is bonded to one O(11), one O(13), one O(19), one O(2), one O(22), and one O(4) atom to form MnO6 octahedra that share a cornercorner with one Li(13)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(11)O6 octahedra, corners with two equivalent Li(12)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(13)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, and an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. The Mn(7)-O(11) bond length is 1.94 Å. The Mn(7)-O(13) bond length is 1.93 Å. The Mn(7)-O(19) bond length is 2.28 Å. The Mn(7)-O(2) bond length is 2.00 Å. The Mn(7)-O(22) bond length is 2.20 Å. The Mn(7)-O(4) bond length is 1.99 Å. In the eighth Mn site, Mn(8) is bonded to one O(1), one O(12), one O(14), one O(20), one O(21), and one O(3) atom to form MnO6 octahedra that share a cornercorner with one Li(14)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(11)O6 octahedra, corners with two equivalent Li(12)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(14)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. The Mn(8)-O(1) bond length is 2.00 Å. The Mn(8)-O(12) bond length is 1.97 Å. The Mn(8)-O(14) bond length is 1.93 Å. The Mn(8)-O(20) bond length is 2.20 Å. The Mn(8)-O(21) bond length is 2.25 Å. The Mn(8)-O(3) bond length is 1.98 Å. In the ninth Mn site, Mn(9) is bonded to one O(1), one O(10), one O(15), one O(17), one O(24), and one O(3) atom to form MnO6 octahedra that share a cornercorner with one Li(12)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(13)O6 octahedra, corners with two equivalent Li(14)O6 octahedra, an edgeedge with one Li(12)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. The Mn(9)-O(1) bond length is 1.98 Å. The Mn(9)-O(10) bond length is 1.96 Å. The Mn(9)-O(15) bond length is 1.93 Å. The Mn(9)-O(17) bond length is 2.21 Å. The Mn(9)-O(24) bond length is 2.25 Å. The Mn(9)-O(3) bond length is 2.00 Å. In the tenth Mn site, Mn(10) is bonded to one O(16), one O(18), one O(2), one O(23), one O(4), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(11)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(13)O6 octahedra, corners with two equivalent Li(14)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(11)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. The Mn(10)-O(16) bond length is 1.93 Å. The Mn(10)-O(18) bond length is 2.27 Å. The Mn(10)-O(2) bond length is 1.99 Å. The Mn(10)-O(23) bond length is 2.21 Å. The Mn(10)-O(4) bond length is 2.00 Å. The Mn(10)-O(9) bond length is 1.94 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(12), one Li(3), one Li(9), one Mn(3), one Mn(8), and one Mn(9) atom to form distorted OLi3Mn3 octahedra that share a cornercorner with one O(3)Li3Mn3 octahedra, a cornercorner with one O(15)Li4Mn2 octahedra, corners with two equivalent O(11)Li4Mn2 octahedra, corners with two equivalent O(12)Li4Mn2 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, and an edgeedge with one O(7)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(10), one Li(11), one Li(4), one Mn(10), one Mn(4), and one Mn(7) atom to form distorted OLi3Mn3 octahedra that share a cornercorner with one O(4)Li3Mn3 octahedra, a cornercorner with one O(16)Li4Mn2 octahedra, corners with two equivalent O(11)Li4Mn2 octahedra, corners with two equivalent O(12)Li4Mn2 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(14), one Li(3), one Li(8), one Mn(5), one Mn(8), and one Mn(9) atom to form distorted OLi3Mn3 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(14)Li4Mn2 octahedra, corners with two equivalent O(10)Li4Mn2 octahedra, corners with two equivalent O(9)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, and an edgeedge with one O(7)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(13), one Li(4), one Li(7), one Mn(10), one Mn(6), and one Mn(7) atom to form distorted OLi3Mn3 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(13)Li4Mn2 octahedra, corners with two equivalent O(10)Li4Mn2 octahedra, corners with two equivalent O(9)Li4Mn2 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, and an edgeedge with one O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Li(6), one Li(7), one Mn(2), and one Mn(4) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(19)Li3Mn3 octahedra, a cornercorner with one O(23)Li3Mn3 octahedra, corners with two equivalent O(7)Li4Mn2 octahedra, corners with two equivalent O(8)Li4Mn2 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, and an edgeedge with one O(16)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(5), one Li(8), one Mn(1), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(20)Li3Mn3 octahedra, a cornercorner with one O(24)Li3Mn3 octahedra, corners with two equivalent O(7)Li4Mn2 octahedra, corners with two equivalent O(8)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(5), one Li(9), one Mn(2), and one Mn(5) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(17)Li3Mn3 octahedra, a cornercorner with one O(21)Li3Mn3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the eighth O site, O(8) is bonded to one Li(10), one Li(2), one Li(4), one Li(6), one Mn(1), and one Mn(6) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(18)Li3Mn3 octahedra, a cornercorner with one O(22)Li3Mn3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, and an edgeedge with one O(16)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the ninth O site, O(9) is bonded to one Li(11), one Li(13), one Li(5), one Li(8), one Mn(10), and one Mn(5) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(11)Li4Mn2 octahedra, a cornercorner with one O(16)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, and an edgeedge with one O(7)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the tenth O site, O(10) is bonded to one Li(12), one Li(14), one Li(6), one Li(7), one Mn(6), and one Mn(9) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(12)Li4Mn2 octahedra, a cornercorner with one O(15)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, and an edgeedge with one O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eleventh O site, O(11) is bonded to one Li(11), one Li(13), one Li(5), one Li(9), one Mn(3), and one Mn(7) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(13)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the twelfth O site, O(12) is bonded to one Li(10), one Li(12), one Li(14), one Li(6), one Mn(4), and one Mn(8) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(10)Li4Mn2 octahedra, a cornercorner with one O(14)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, and an edgeedge with one O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the thirteenth O site, O(13) is bonded to one Li(13), one Li(2), one Li(4), one Li(5), one Mn(2), and one Mn(7) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(4)Li3Mn3 octahedra, a cornercorner with one O(11)Li4Mn2 octahedra, corners with two equivalent O(15)Li4Mn2 octahedra, corners with two equivalent O(16)Li4Mn2 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(14), one Li(3), one Li(6), one Mn(1), and one Mn(8) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(3)Li3Mn3 octahedra, a cornercorner with one O(12)Li4Mn2 octahedra, corners with two equivalent O(15)Li4Mn2 octahedra, corners with two equivalent O(16)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, and an edgeedge with one O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifteenth O site, O(15) is bonded to one Li(12), one Li(2), one Li(3), one Li(6), one Mn(2), and one Mn(9) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(10)Li4Mn2 octahedra, corners with two equivalent O(13)Li4Mn2 octahedra, corners with two equivalent O(14)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, and an edgeedge with one O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(11), one Li(4), one Li(5), one Mn(1), and one Mn(10) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, corners with two equivalent O(13)Li4Mn2 octahedra, corners with two equivalent O(14)Li4Mn2 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventeenth O site, O(17) is bonded to one Li(13), one Li(7), one Li(9), one Mn(2), one Mn(5), and one Mn(9) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(19)Li3Mn3 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, corners with two equivalent O(23)Li3Mn3 octahedra, corners with two equivalent O(24)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(14), one Li(8), one Mn(1), one Mn(10), and one Mn(6) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(20)Li3Mn3 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, corners with two equivalent O(23)Li3Mn3 octahedra, corners with two equivalent O(24)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the nineteenth O site, O(19) is bonded to one Li(12), one Li(7), one Li(9), one Mn(2), one Mn(4), and one Mn(7) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(17)Li3Mn3 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(21)Li3Mn3 octahedra, corners with two equivalent O(22)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, and an edgeedge with one O(7)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the twentieth O site, O(20) is bonded to one Li(10), one Li(11), one Li(8), one Mn(1), one Mn(3), and one Mn(8) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(18)Li3Mn3 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(21)Li3Mn3 octahedra, corners with two equivalent O(22)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the twenty-first O site, O(21) is bonded to one Li(1), one Li(11), one Li(9), one Mn(4), one Mn(5), and one Mn(8) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(23)Li3Mn3 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, corners with two equivalent O(19)Li3Mn3 octahedra, corners with two equivalent O(20)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(17)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(23)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the twenty-second O site, O(22) is bonded to one Li(10), one Li(12), one Li(2), one Mn(3), one Mn(6), and one Mn(7) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(24)Li3Mn3 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, corners with two equivalent O(19)Li3Mn3 octahedra, corners with two equivalent O(20)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(18)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(24)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, and an edgeedge with one O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the twenty-third O site, O(23) is bonded to one Li(1), one Li(14), one Li(7), one Mn(10), one Mn(4), and one Mn(5) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(21)Li3Mn3 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(17)Li3Mn3 octahedra, corners with two equivalent O(18)Li3Mn3 octahedra, an edgeedge with one O(19)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(21)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(12)Li4Mn2 octahedra, an edgeedge with one O(14)Li4Mn2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the twenty-fourth O site, O(24) is bonded to one Li(13), one Li(2), one Li(8), one Mn(3), one Mn(6), and one Mn(9) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(22)Li3Mn3 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(17)Li3Mn3 octahedra, corners with two equivalent O(18)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(20)Li3Mn3 octahedra, an edgeedge with one O(22)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Mn2 octahedra, an edgeedge with one O(11)Li4Mn2 octahedra, an edgeedge with one O(13)Li4Mn2 octahedra, an edgeedge with one O(15)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, and an edgeedge with one O(9)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°.

[CIF] data_Li7Mn5O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.464 _cell_length_b 8.374 _cell_length_c 8.634 _cell_angle_alpha 89.848 _cell_angle_beta 89.827 _cell_angle_gamma 70.838 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn5O12 _chemical_formula_sum 'Li14 Mn10 O24' _cell_volume 441.479 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.335 0.160 0.001 1.0 Li Li1 1 0.332 0.673 0.498 1.0 Li Li2 1 0.333 0.417 0.250 1.0 Li Li3 1 0.333 0.917 0.750 1.0 Li Li4 1 0.333 0.417 0.750 1.0 Li Li5 1 0.334 0.917 0.250 1.0 Li Li6 1 0.659 0.837 0.019 1.0 Li Li7 1 0.659 0.334 0.520 1.0 Li Li8 1 0.007 0.500 0.981 1.0 Li Li9 1 0.007 0.996 0.480 1.0 Li Li10 1 0.009 0.247 0.750 1.0 Li Li11 1 0.010 0.754 0.255 1.0 Li Li12 1 0.658 0.587 0.751 1.0 Li Li13 1 0.657 0.079 0.245 1.0 Mn Mn14 1 0.329 0.163 0.499 1.0 Mn Mn15 1 0.336 0.670 0.001 1.0 Mn Mn16 1 0.003 0.497 0.508 1.0 Mn Mn17 1 0.998 0.997 0.008 1.0 Mn Mn18 1 0.664 0.334 0.992 1.0 Mn Mn19 1 0.669 0.836 0.492 1.0 Mn Mn20 1 0.003 0.748 0.749 1.0 Mn Mn21 1 0.002 0.247 0.253 1.0 Mn Mn22 1 0.666 0.586 0.247 1.0 Mn Mn23 1 0.663 0.086 0.750 1.0 O O24 1 0.987 0.488 0.272 1.0 O O25 1 0.986 0.989 0.777 1.0 O O26 1 0.681 0.345 0.227 1.0 O O27 1 0.680 0.845 0.723 1.0 O O28 1 0.314 0.910 0.000 1.0 O O29 1 0.322 0.401 0.500 1.0 O O30 1 0.346 0.433 0.001 1.0 O O31 1 0.353 0.924 0.500 1.0 O O32 1 0.668 0.316 0.764 1.0 O O33 1 0.670 0.818 0.271 1.0 O O34 1 0.999 0.517 0.736 1.0 O O35 1 0.997 0.014 0.229 1.0 O O36 1 0.317 0.674 0.774 1.0 O O37 1 0.317 0.170 0.271 1.0 O O38 1 0.351 0.663 0.228 1.0 O O39 1 0.348 0.160 0.727 1.0 O O40 1 0.650 0.600 0.992 1.0 O O41 1 0.650 0.075 0.488 1.0 O O42 1 0.017 0.759 0.012 1.0 O O43 1 0.016 0.233 0.508 1.0 O O44 1 0.991 0.233 0.993 1.0 O O45 1 0.988 0.764 0.495 1.0 O O46 1 0.679 0.069 0.005 1.0 O O47 1 0.677 0.600 0.507 1.0 [/CIF]

NdNiGe2

Cmcm

orthorhombic

NdNiGe2 crystallizes in the orthorhombic Cmcm space group. Nd(1) is bonded in a 14-coordinate geometry to four equivalent Ni(1), four equivalent Ge(1), and six equivalent Ge(2) atoms. Ni(1) is bonded in a 5-coordinate geometry to four equivalent Nd(1), one Ge(2), and four equivalent Ge(1) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Ni(1) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to six equivalent Nd(1), one Ni(1), and two equivalent Ge(2) atoms.

NdNiGe2 crystallizes in the orthorhombic Cmcm space group. Nd(1) is bonded in a 14-coordinate geometry to four equivalent Ni(1), four equivalent Ge(1), and six equivalent Ge(2) atoms. All Nd(1)-Ni(1) bond lengths are 3.23 Å. There are two shorter (3.16 Å) and two longer (3.17 Å) Nd(1)-Ge(1) bond lengths. There are four shorter (3.17 Å) and two longer (3.30 Å) Nd(1)-Ge(2) bond lengths. Ni(1) is bonded in a 5-coordinate geometry to four equivalent Nd(1), one Ge(2), and four equivalent Ge(1) atoms. The Ni(1)-Ge(2) bond length is 2.32 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) Ni(1)-Ge(1) bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Ni(1) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to six equivalent Nd(1), one Ni(1), and two equivalent Ge(2) atoms. Both Ge(2)-Ge(2) bond lengths are 2.54 Å.

[CIF] data_NdNiGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.189 _cell_length_b 4.246 _cell_length_c 8.599 _cell_angle_alpha 104.294 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdNiGe2 _chemical_formula_sum 'Nd2 Ni2 Ge4' _cell_volume 148.222 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.250 0.892 0.783 1.0 Nd Nd1 1 0.750 0.108 0.217 1.0 Ni Ni2 1 0.250 0.682 0.365 1.0 Ni Ni3 1 0.750 0.318 0.635 1.0 Ge Ge4 1 0.250 0.250 0.501 1.0 Ge Ge5 1 0.250 0.543 0.086 1.0 Ge Ge6 1 0.750 0.750 0.499 1.0 Ge Ge7 1 0.750 0.457 0.914 1.0 [/CIF]

BiPO4

P2_1/m

monoclinic

BiPO4 crystallizes in the monoclinic P2_1/m space group. Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Bi(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Bi(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Bi(1) and one P(1) atom.

BiPO4 crystallizes in the monoclinic P2_1/m space group. Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. There is one shorter (2.37 Å) and one longer (2.84 Å) Bi(1)-O(2) bond length. There is one shorter (2.43 Å) and one longer (2.77 Å) Bi(1)-O(3) bond length. There are two shorter (2.38 Å) and two longer (2.46 Å) Bi(1)-O(1) bond lengths. P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.54 Å. Both P(1)-O(1) bond lengths are 1.56 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Bi(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Bi(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Bi(1) and one P(1) atom.

[CIF] data_BiPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.283 _cell_length_b 4.781 _cell_length_c 4.812 _cell_angle_alpha 85.104 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiPO4 _chemical_formula_sum 'Bi2 P2 O8' _cell_volume 166.913 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.750 0.131 0.863 1.0 Bi Bi1 1 0.250 0.869 0.137 1.0 P P2 1 0.750 0.660 0.332 1.0 P P3 1 0.250 0.340 0.668 1.0 O O4 1 0.585 0.810 0.175 1.0 O O5 1 0.250 0.297 0.353 1.0 O O6 1 0.085 0.190 0.825 1.0 O O7 1 0.415 0.190 0.825 1.0 O O8 1 0.915 0.810 0.175 1.0 O O9 1 0.750 0.703 0.647 1.0 O O10 1 0.750 0.340 0.307 1.0 O O11 1 0.250 0.660 0.693 1.0 [/CIF]

La3CoInS7

P6_3

hexagonal

La3CoInS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. Co(1) is bonded to six equivalent S(1) atoms to form face-sharing CoS6 octahedra. In(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent La(1) and two equivalent Co(1) atoms to form distorted SLa3Co2 square pyramids that share corners with two equivalent S(1)La3Co2 square pyramids, corners with three equivalent S(3)La3In tetrahedra, edges with four equivalent S(1)La3Co2 square pyramids, and faces with two equivalent S(1)La3Co2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent La(1) and one In(1) atom. In the third S site, S(3) is bonded to three equivalent La(1) and one In(1) atom to form corner-sharing SLa3In tetrahedra.

La3CoInS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. The La(1)-S(3) bond length is 2.88 Å. There are a spread of La(1)-S(1) bond distances ranging from 2.87-3.02 Å. There are a spread of La(1)-S(2) bond distances ranging from 2.93-3.08 Å. Co(1) is bonded to six equivalent S(1) atoms to form face-sharing CoS6 octahedra. There are three shorter (2.44 Å) and three longer (2.52 Å) Co(1)-S(1) bond lengths. In(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. The In(1)-S(3) bond length is 2.41 Å. All In(1)-S(2) bond lengths are 2.47 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent La(1) and two equivalent Co(1) atoms to form distorted SLa3Co2 square pyramids that share corners with two equivalent S(1)La3Co2 square pyramids, corners with three equivalent S(3)La3In tetrahedra, edges with four equivalent S(1)La3Co2 square pyramids, and faces with two equivalent S(1)La3Co2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent La(1) and one In(1) atom. In the third S site, S(3) is bonded to three equivalent La(1) and one In(1) atom to form corner-sharing SLa3In tetrahedra.

[CIF] data_La3InCoS7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.147 _cell_length_b 10.147 _cell_length_c 6.258 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3InCoS7 _chemical_formula_sum 'La6 In2 Co2 S14' _cell_volume 558.003 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.149 0.371 0.804 1.0 La La1 1 0.221 0.851 0.804 1.0 La La2 1 0.629 0.779 0.804 1.0 La La3 1 0.851 0.629 0.304 1.0 La La4 1 0.779 0.149 0.304 1.0 La La5 1 0.371 0.221 0.304 1.0 In In6 1 0.667 0.333 0.877 1.0 In In7 1 0.333 0.667 0.377 1.0 Co Co8 1 0.000 0.000 0.495 1.0 Co Co9 1 0.000 0.000 0.995 1.0 S S10 1 0.872 0.089 0.735 1.0 S S11 1 0.217 0.128 0.735 1.0 S S12 1 0.911 0.783 0.735 1.0 S S13 1 0.128 0.911 0.235 1.0 S S14 1 0.783 0.872 0.235 1.0 S S15 1 0.089 0.217 0.235 1.0 S S16 1 0.433 0.513 0.543 1.0 S S17 1 0.079 0.567 0.543 1.0 S S18 1 0.487 0.921 0.543 1.0 S S19 1 0.567 0.487 0.043 1.0 S S20 1 0.921 0.433 0.043 1.0 S S21 1 0.513 0.079 0.043 1.0 S S22 1 0.667 0.333 0.491 1.0 S S23 1 0.333 0.667 0.991 1.0 [/CIF]

(K)2KEuCl6

Fm-3m

cubic

(K)2KEuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a KEuCl6 framework. In the KEuCl6 framework, K(2) is bonded to six equivalent Cl(1) atoms to form KCl6 octahedra that share corners with six equivalent Eu(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. Eu(1) is bonded to six equivalent Cl(1) atoms to form EuCl6 octahedra that share corners with six equivalent K(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a linear geometry to one K(2) and one Eu(1) atom.

(K)2KEuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a KEuCl6 framework. In the KEuCl6 framework, K(2) is bonded to six equivalent Cl(1) atoms to form KCl6 octahedra that share corners with six equivalent Eu(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. All K(2)-Cl(1) bond lengths are 2.98 Å. Eu(1) is bonded to six equivalent Cl(1) atoms to form EuCl6 octahedra that share corners with six equivalent K(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. All Eu(1)-Cl(1) bond lengths are 2.70 Å. Cl(1) is bonded in a linear geometry to one K(2) and one Eu(1) atom.

[CIF] data_K3EuCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.029 _cell_length_b 8.029 _cell_length_c 8.029 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3EuCl6 _chemical_formula_sum 'K3 Eu1 Cl6' _cell_volume 365.998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.750 0.750 0.750 1.0 K K1 1 0.250 0.250 0.250 1.0 K K2 1 0.500 0.500 0.500 1.0 Eu Eu3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.762 0.238 0.238 1.0 Cl Cl5 1 0.238 0.238 0.762 1.0 Cl Cl6 1 0.238 0.762 0.762 1.0 Cl Cl7 1 0.238 0.762 0.238 1.0 Cl Cl8 1 0.762 0.238 0.762 1.0 Cl Cl9 1 0.762 0.762 0.238 1.0 [/CIF]

PrCu9Sn4

I4/mcm

tetragonal

PrCu9Sn4 crystallizes in the tetragonal I4/mcm space group. Pr(1) is bonded in a 16-coordinate geometry to eight equivalent Cu(1), eight equivalent Cu(3), and eight equivalent Sn(1) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 12-coordinate geometry to two equivalent Pr(1), one Cu(1), one Cu(2), four equivalent Cu(3), and four equivalent Sn(1) atoms. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to four equivalent Cu(1), four equivalent Cu(3), and four equivalent Sn(1) atoms. In the third Cu site, Cu(3) is bonded in a 12-coordinate geometry to two equivalent Pr(1), one Cu(2), three equivalent Cu(3), four equivalent Cu(1), and two equivalent Sn(1) atoms. Sn(1) is bonded in a 12-coordinate geometry to two equivalent Pr(1), one Cu(2), two equivalent Cu(3), four equivalent Cu(1), and three equivalent Sn(1) atoms.

PrCu9Sn4 crystallizes in the tetragonal I4/mcm space group. Pr(1) is bonded in a 16-coordinate geometry to eight equivalent Cu(1), eight equivalent Cu(3), and eight equivalent Sn(1) atoms. All Pr(1)-Cu(1) bond lengths are 3.52 Å. All Pr(1)-Cu(3) bond lengths are 3.83 Å. All Pr(1)-Sn(1) bond lengths are 3.59 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 12-coordinate geometry to two equivalent Pr(1), one Cu(1), one Cu(2), four equivalent Cu(3), and four equivalent Sn(1) atoms. The Cu(1)-Cu(1) bond length is 2.82 Å. The Cu(1)-Cu(2) bond length is 3.08 Å. There are a spread of Cu(1)-Cu(3) bond distances ranging from 2.42-2.91 Å. There are two shorter (2.89 Å) and two longer (2.92 Å) Cu(1)-Sn(1) bond lengths. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to four equivalent Cu(1), four equivalent Cu(3), and four equivalent Sn(1) atoms. All Cu(2)-Cu(3) bond lengths are 2.50 Å. All Cu(2)-Sn(1) bond lengths are 2.59 Å. In the third Cu site, Cu(3) is bonded in a 12-coordinate geometry to two equivalent Pr(1), one Cu(2), three equivalent Cu(3), four equivalent Cu(1), and two equivalent Sn(1) atoms. There are two shorter (2.52 Å) and one longer (2.67 Å) Cu(3)-Cu(3) bond length. Both Cu(3)-Sn(1) bond lengths are 2.73 Å. Sn(1) is bonded in a 12-coordinate geometry to two equivalent Pr(1), one Cu(2), two equivalent Cu(3), four equivalent Cu(1), and three equivalent Sn(1) atoms. There are two shorter (2.87 Å) and one longer (3.07 Å) Sn(1)-Sn(1) bond length.

[CIF] data_PrCu9Sn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.751 _cell_length_b 8.751 _cell_length_c 8.751 _cell_angle_alpha 117.216 _cell_angle_beta 117.216 _cell_angle_gamma 94.893 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrCu9Sn4 _chemical_formula_sum 'Pr2 Cu18 Sn8' _cell_volume 491.848 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.750 0.750 0.000 1.0 Pr Pr1 1 0.250 0.250 0.000 1.0 Cu Cu2 1 0.343 0.843 0.897 1.0 Cu Cu3 1 0.657 0.157 0.103 1.0 Cu Cu4 1 0.947 0.447 0.103 1.0 Cu Cu5 1 0.843 0.947 0.500 1.0 Cu Cu6 1 0.553 0.657 0.500 1.0 Cu Cu7 1 0.053 0.553 0.897 1.0 Cu Cu8 1 0.157 0.053 0.500 1.0 Cu Cu9 1 0.447 0.343 0.500 1.0 Cu Cu10 1 0.000 0.500 0.500 1.0 Cu Cu11 1 0.500 0.000 0.500 1.0 Cu Cu12 1 0.782 0.282 0.707 1.0 Cu Cu13 1 0.218 0.718 0.293 1.0 Cu Cu14 1 0.576 0.076 0.293 1.0 Cu Cu15 1 0.282 0.576 0.500 1.0 Cu Cu16 1 0.924 0.218 0.500 1.0 Cu Cu17 1 0.424 0.924 0.707 1.0 Cu Cu18 1 0.718 0.424 0.500 1.0 Cu Cu19 1 0.076 0.782 0.500 1.0 Sn Sn20 1 0.719 0.543 0.262 1.0 Sn Sn21 1 0.281 0.457 0.738 1.0 Sn Sn22 1 0.543 0.281 0.824 1.0 Sn Sn23 1 0.219 0.957 0.176 1.0 Sn Sn24 1 0.457 0.719 0.176 1.0 Sn Sn25 1 0.781 0.043 0.824 1.0 Sn Sn26 1 0.043 0.219 0.262 1.0 Sn Sn27 1 0.957 0.781 0.738 1.0 [/CIF]

SrHgPb

P6_3mc

hexagonal

SrHgPb crystallizes in the hexagonal P6_3mc space group. Sr(1) is bonded in a 6-coordinate geometry to six equivalent Hg(1) and six equivalent Pb(1) atoms. Hg(1) is bonded in a 10-coordinate geometry to six equivalent Sr(1) and four equivalent Pb(1) atoms. Pb(1) is bonded in a 10-coordinate geometry to six equivalent Sr(1) and four equivalent Hg(1) atoms.

SrHgPb crystallizes in the hexagonal P6_3mc space group. Sr(1) is bonded in a 6-coordinate geometry to six equivalent Hg(1) and six equivalent Pb(1) atoms. There are three shorter (3.33 Å) and three longer (3.88 Å) Sr(1)-Hg(1) bond lengths. There are three shorter (3.42 Å) and three longer (3.76 Å) Sr(1)-Pb(1) bond lengths. Hg(1) is bonded in a 10-coordinate geometry to six equivalent Sr(1) and four equivalent Pb(1) atoms. There are three shorter (3.02 Å) and one longer (3.37 Å) Hg(1)-Pb(1) bond length. Pb(1) is bonded in a 10-coordinate geometry to six equivalent Sr(1) and four equivalent Hg(1) atoms.

[CIF] data_SrHgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.056 _cell_length_b 5.056 _cell_length_c 8.304 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHgPb _chemical_formula_sum 'Sr2 Hg2 Pb2' _cell_volume 183.808 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.000 0.000 0.666 1.0 Sr Sr1 1 0.000 0.000 0.166 1.0 Hg Hg2 1 0.667 0.333 0.474 1.0 Hg Hg3 1 0.333 0.667 0.974 1.0 Pb Pb4 1 0.667 0.333 0.880 1.0 Pb Pb5 1 0.333 0.667 0.380 1.0 [/CIF]

MgFe12(OF)12

Pm

monoclinic

MgFe12(OF)12 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(12), one O(2), and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share a cornercorner with one Fe(10)O3F3 octahedra, a cornercorner with one Fe(6)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 3-62°. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to two equivalent O(12), two equivalent O(2), and one F(9) atom. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), one F(8), and two equivalent F(11) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the third Fe site, Fe(3) is bonded to one F(10), one F(2), two equivalent F(1), and two equivalent F(12) atoms to form FeF6 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent Fe(4)O3F3 octahedra, and an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the fifth Fe site, Fe(5) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(5), one F(6), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, a cornercorner with one Mg(1)O4 tetrahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the seventh Fe site, Fe(7) is bonded to one O(10), two equivalent O(6), one F(3), and two equivalent F(7) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the eighth Fe site, Fe(8) is bonded to one O(5), one O(9), two equivalent O(7), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, and edges with two equivalent Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the ninth Fe site, Fe(9) is bonded to one O(11), two equivalent O(8), one F(4), and two equivalent F(6) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the tenth Fe site, Fe(10) is bonded to one O(12), two equivalent O(9), one F(7), and two equivalent F(8) atoms to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, a cornercorner with one Mg(1)O4 tetrahedra, and edges with two equivalent Fe(10)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the eleventh Fe site, Fe(11) is bonded to one O(8), two equivalent O(10), one F(11), and two equivalent F(10) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(11)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the twelfth Fe site, Fe(12) is bonded to one O(7), two equivalent O(11), one F(12), and two equivalent F(9) atoms to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, and edges with two equivalent Fe(12)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(6), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(7) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(12) and two equivalent Fe(8) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(9) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(11) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(9) and two equivalent Fe(12) atoms. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(10), and two equivalent Fe(1) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(7) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(8) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(6) and two equivalent Fe(9) atoms. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Fe(10) and two equivalent Fe(7) atoms. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(10) atoms. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(12) atoms. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(11) atoms. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Fe(11) and two equivalent Fe(2) atoms. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Fe(12) and two equivalent Fe(3) atoms.

MgFe12(OF)12 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(12), one O(2), and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share a cornercorner with one Fe(10)O3F3 octahedra, a cornercorner with one Fe(6)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 3-62°. The Mg(1)-O(12) bond length is 1.96 Å. The Mg(1)-O(2) bond length is 1.96 Å. Both Mg(1)-O(3) bond lengths are 1.99 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to two equivalent O(12), two equivalent O(2), and one F(9) atom. Both Fe(1)-O(12) bond lengths are 2.12 Å. Both Fe(1)-O(2) bond lengths are 2.14 Å. The Fe(1)-F(9) bond length is 2.00 Å. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), one F(8), and two equivalent F(11) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. The Fe(2)-O(4) bond length is 2.00 Å. Both Fe(2)-O(1) bond lengths are 1.96 Å. The Fe(2)-F(8) bond length is 2.15 Å. Both Fe(2)-F(11) bond lengths are 2.09 Å. In the third Fe site, Fe(3) is bonded to one F(10), one F(2), two equivalent F(1), and two equivalent F(12) atoms to form FeF6 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. The Fe(3)-F(10) bond length is 2.23 Å. The Fe(3)-F(2) bond length is 2.16 Å. Both Fe(3)-F(1) bond lengths are 2.09 Å. Both Fe(3)-F(12) bond lengths are 2.08 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent Fe(4)O3F3 octahedra, and an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. The Fe(4)-O(1) bond length is 1.92 Å. Both Fe(4)-O(3) bond lengths are 2.04 Å. The Fe(4)-F(5) bond length is 2.11 Å. Both Fe(4)-F(3) bond lengths are 2.03 Å. In the fifth Fe site, Fe(5) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Fe(5)-O(6) bond length is 1.97 Å. Both Fe(5)-O(4) bond lengths are 1.94 Å. The Fe(5)-F(1) bond length is 2.11 Å. Both Fe(5)-F(4) bond lengths are 2.16 Å. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(5), one F(6), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, a cornercorner with one Mg(1)O4 tetrahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. The Fe(6)-O(2) bond length is 1.92 Å. Both Fe(6)-O(5) bond lengths are 1.98 Å. The Fe(6)-F(6) bond length is 2.22 Å. Both Fe(6)-F(2) bond lengths are 2.19 Å. In the seventh Fe site, Fe(7) is bonded to one O(10), two equivalent O(6), one F(3), and two equivalent F(7) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Fe(7)-O(10) bond length is 1.90 Å. Both Fe(7)-O(6) bond lengths are 1.96 Å. The Fe(7)-F(3) bond length is 2.15 Å. Both Fe(7)-F(7) bond lengths are 2.14 Å. In the eighth Fe site, Fe(8) is bonded to one O(5), one O(9), two equivalent O(7), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, and edges with two equivalent Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. The Fe(8)-O(5) bond length is 2.08 Å. The Fe(8)-O(9) bond length is 2.11 Å. Both Fe(8)-O(7) bond lengths are 1.95 Å. Both Fe(8)-F(5) bond lengths are 2.16 Å. In the ninth Fe site, Fe(9) is bonded to one O(11), two equivalent O(8), one F(4), and two equivalent F(6) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Fe(9)-O(11) bond length is 1.94 Å. Both Fe(9)-O(8) bond lengths are 1.96 Å. The Fe(9)-F(4) bond length is 2.10 Å. Both Fe(9)-F(6) bond lengths are 2.12 Å. In the tenth Fe site, Fe(10) is bonded to one O(12), two equivalent O(9), one F(7), and two equivalent F(8) atoms to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, a cornercorner with one Mg(1)O4 tetrahedra, and edges with two equivalent Fe(10)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. The Fe(10)-O(12) bond length is 1.91 Å. Both Fe(10)-O(9) bond lengths are 1.95 Å. The Fe(10)-F(7) bond length is 2.19 Å. Both Fe(10)-F(8) bond lengths are 2.31 Å. In the eleventh Fe site, Fe(11) is bonded to one O(8), two equivalent O(10), one F(11), and two equivalent F(10) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(11)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The Fe(11)-O(8) bond length is 1.94 Å. Both Fe(11)-O(10) bond lengths are 1.95 Å. The Fe(11)-F(11) bond length is 2.20 Å. Both Fe(11)-F(10) bond lengths are 2.11 Å. In the twelfth Fe site, Fe(12) is bonded to one O(7), two equivalent O(11), one F(12), and two equivalent F(9) atoms to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, and edges with two equivalent Fe(12)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The Fe(12)-O(7) bond length is 1.95 Å. Both Fe(12)-O(11) bond lengths are 1.93 Å. The Fe(12)-F(12) bond length is 2.16 Å. Both Fe(12)-F(9) bond lengths are 2.10 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(6), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(7) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(12) and two equivalent Fe(8) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(9) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(11) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(9) and two equivalent Fe(12) atoms. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(10), and two equivalent Fe(1) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(7) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(8) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(6) and two equivalent Fe(9) atoms. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Fe(10) and two equivalent Fe(7) atoms. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(10) atoms. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(12) atoms. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(11) atoms. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Fe(11) and two equivalent Fe(2) atoms. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Fe(12) and two equivalent Fe(3) atoms.

[CIF] data_MgFe12(OF)12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.599 _cell_length_b 14.681 _cell_length_c 3.099 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 87.102 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe12(OF)12 _chemical_formula_sum 'Mg1 Fe12 O12 F12' _cell_volume 436.164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.107 0.064 0.500 1.0 Fe Fe1 1 0.941 0.968 0.000 1.0 Fe Fe2 1 0.020 0.333 0.000 1.0 Fe Fe3 1 0.004 0.671 0.000 1.0 Fe Fe4 1 0.278 0.194 0.500 1.0 Fe Fe5 1 0.243 0.484 0.500 1.0 Fe Fe6 1 0.255 0.855 0.500 1.0 Fe Fe7 1 0.520 0.358 0.000 1.0 Fe Fe8 1 0.515 0.995 0.000 1.0 Fe Fe9 1 0.496 0.656 0.000 1.0 Fe Fe10 1 0.746 0.150 0.500 1.0 Fe Fe11 1 0.736 0.503 0.500 1.0 Fe Fe12 1 0.695 0.814 0.500 1.0 O O13 1 0.116 0.277 0.500 1.0 O O14 1 0.088 0.932 0.500 1.0 O O15 1 0.193 0.126 0.000 1.0 O O16 1 0.148 0.436 0.000 1.0 O O17 1 0.350 0.908 0.000 1.0 O O18 1 0.413 0.403 0.500 1.0 O O19 1 0.602 0.935 0.500 1.0 O O20 1 0.585 0.596 0.500 1.0 O O21 1 0.648 0.104 0.000 1.0 O O22 1 0.672 0.437 0.000 1.0 O O23 1 0.615 0.759 0.000 1.0 O O24 1 0.902 0.064 0.500 1.0 F F25 1 0.108 0.601 0.500 1.0 F F26 1 0.156 0.775 0.000 1.0 F F27 1 0.387 0.245 0.000 1.0 F F28 1 0.336 0.563 0.000 1.0 F F29 1 0.412 0.076 0.500 1.0 F F30 1 0.380 0.723 0.500 1.0 F F31 1 0.615 0.277 0.500 1.0 F F32 1 0.861 0.235 0.000 1.0 F F33 1 0.819 0.862 0.000 1.0 F F34 1 0.850 0.563 0.000 1.0 F F35 1 0.909 0.399 0.500 1.0 F F36 1 0.879 0.724 0.500 1.0 [/CIF]

Li4Nb3Mn2Co3O16

Cm

monoclinic

Li4Nb3Mn2Co3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-72°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-70°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Mn(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 53-54°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Mn site, Mn(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-58°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Co site, Co(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, edges with four equivalent Nb(2)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(2), one Mn(1), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(4), one Mn(1), and two equivalent Co(1) atoms to form distorted OLiMnCo2 tetrahedra that share corners with two equivalent O(4)LiNbCo2 tetrahedra, corners with two equivalent O(7)LiMnCo2 trigonal pyramids, and an edgeedge with one O(3)LiNbCo2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Nb(1), and two equivalent Co(1) atoms to form distorted OLiNbCo2 trigonal pyramids that share a cornercorner with one O(12)LiMnNb2 tetrahedra, corners with two equivalent O(9)LiMnNbCo tetrahedra, corners with three equivalent O(4)LiNbCo2 tetrahedra, corners with two equivalent O(7)LiMnCo2 trigonal pyramids, and an edgeedge with one O(2)LiMnCo2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Co(1) atoms to form distorted OLiNbCo2 tetrahedra that share corners with two equivalent O(2)LiMnCo2 tetrahedra, corners with three equivalent O(3)LiNbCo2 trigonal pyramids, and an edgeedge with one O(7)LiMnCo2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one Co(2) atom to form distorted OLiNb2Co tetrahedra that share corners with two equivalent O(12)LiMnNb2 tetrahedra, corners with four equivalent O(9)LiMnNbCo tetrahedra, and a cornercorner with one O(7)LiMnCo2 trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one Mn(1), and one Co(1) atom. In the seventh O site, O(7) is bonded to one Li(2), one Mn(2), and two equivalent Co(1) atoms to form OLiMnCo2 trigonal pyramids that share a cornercorner with one O(12)LiMnNb2 tetrahedra, a cornercorner with one O(5)LiNb2Co tetrahedra, corners with two equivalent O(2)LiMnCo2 tetrahedra, corners with two equivalent O(9)LiMnNbCo tetrahedra, corners with two equivalent O(3)LiNbCo2 trigonal pyramids, and an edgeedge with one O(4)LiNbCo2 tetrahedra. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Mn(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Mn(2), and one Co(2) atom to form distorted OLiMnNbCo tetrahedra that share a cornercorner with one O(12)LiMnNb2 tetrahedra, a cornercorner with one O(9)LiMnNbCo tetrahedra, corners with two equivalent O(5)LiNb2Co tetrahedra, a cornercorner with one O(7)LiMnCo2 trigonal pyramid, a cornercorner with one O(3)LiNbCo2 trigonal pyramid, an edgeedge with one O(12)LiMnNb2 tetrahedra, and an edgeedge with one O(9)LiMnNbCo tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one Co(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Mn(2), and one Co(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Nb(2), and one Mn(2) atom to form distorted OLiMnNb2 tetrahedra that share corners with two equivalent O(9)LiMnNbCo tetrahedra, corners with two equivalent O(5)LiNb2Co tetrahedra, a cornercorner with one O(7)LiMnCo2 trigonal pyramid, a cornercorner with one O(3)LiNbCo2 trigonal pyramid, and edges with two equivalent O(9)LiMnNbCo tetrahedra.

Li4Nb3Mn2Co3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-72°. The Li(1)-O(12) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.02 Å. Both Li(1)-O(9) bond lengths are 2.00 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. The Li(2)-O(5) bond length is 1.86 Å. The Li(2)-O(7) bond length is 1.87 Å. Both Li(2)-O(11) bond lengths are 1.99 Å. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-70°. The Li(3)-O(4) bond length is 1.78 Å. The Li(3)-O(8) bond length is 2.18 Å. Both Li(3)-O(1) bond lengths are 1.94 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. The Li(4)-O(10) bond length is 2.12 Å. The Li(4)-O(2) bond length is 1.94 Å. Both Li(4)-O(6) bond lengths are 2.01 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Mn(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. The Nb(1)-O(3) bond length is 1.99 Å. The Nb(1)-O(4) bond length is 2.08 Å. Both Nb(1)-O(11) bond lengths are 1.97 Å. Both Nb(1)-O(6) bond lengths are 2.09 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 53-54°. The Nb(2)-O(1) bond length is 2.06 Å. The Nb(2)-O(10) bond length is 2.02 Å. The Nb(2)-O(12) bond length is 2.03 Å. The Nb(2)-O(5) bond length is 2.03 Å. The Nb(2)-O(8) bond length is 2.01 Å. The Nb(2)-O(9) bond length is 1.93 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Mn(1)-O(2) bond length is 2.15 Å. The Mn(1)-O(8) bond length is 2.36 Å. Both Mn(1)-O(1) bond lengths are 2.03 Å. Both Mn(1)-O(6) bond lengths are 2.02 Å. In the second Mn site, Mn(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-58°. The Mn(2)-O(12) bond length is 2.37 Å. The Mn(2)-O(7) bond length is 2.06 Å. Both Mn(2)-O(11) bond lengths are 2.13 Å. Both Mn(2)-O(9) bond lengths are 2.35 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. The Co(1)-O(11) bond length is 1.99 Å. The Co(1)-O(2) bond length is 1.94 Å. The Co(1)-O(3) bond length is 2.02 Å. The Co(1)-O(4) bond length is 1.96 Å. The Co(1)-O(6) bond length is 2.00 Å. The Co(1)-O(7) bond length is 1.96 Å. In the second Co site, Co(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, edges with four equivalent Nb(2)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. The Co(2)-O(10) bond length is 2.13 Å. The Co(2)-O(5) bond length is 2.07 Å. Both Co(2)-O(1) bond lengths are 2.12 Å. Both Co(2)-O(9) bond lengths are 2.09 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(2), one Mn(1), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(4), one Mn(1), and two equivalent Co(1) atoms to form distorted OLiMnCo2 tetrahedra that share corners with two equivalent O(4)LiNbCo2 tetrahedra, corners with two equivalent O(7)LiMnCo2 trigonal pyramids, and an edgeedge with one O(3)LiNbCo2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Nb(1), and two equivalent Co(1) atoms to form distorted OLiNbCo2 trigonal pyramids that share a cornercorner with one O(12)LiMnNb2 tetrahedra, corners with two equivalent O(9)LiMnNbCo tetrahedra, corners with three equivalent O(4)LiNbCo2 tetrahedra, corners with two equivalent O(7)LiMnCo2 trigonal pyramids, and an edgeedge with one O(2)LiMnCo2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Co(1) atoms to form distorted OLiNbCo2 tetrahedra that share corners with two equivalent O(2)LiMnCo2 tetrahedra, corners with three equivalent O(3)LiNbCo2 trigonal pyramids, and an edgeedge with one O(7)LiMnCo2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one Co(2) atom to form distorted OLiNb2Co tetrahedra that share corners with two equivalent O(12)LiMnNb2 tetrahedra, corners with four equivalent O(9)LiMnNbCo tetrahedra, and a cornercorner with one O(7)LiMnCo2 trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one Mn(1), and one Co(1) atom. In the seventh O site, O(7) is bonded to one Li(2), one Mn(2), and two equivalent Co(1) atoms to form OLiMnCo2 trigonal pyramids that share a cornercorner with one O(12)LiMnNb2 tetrahedra, a cornercorner with one O(5)LiNb2Co tetrahedra, corners with two equivalent O(2)LiMnCo2 tetrahedra, corners with two equivalent O(9)LiMnNbCo tetrahedra, corners with two equivalent O(3)LiNbCo2 trigonal pyramids, and an edgeedge with one O(4)LiNbCo2 tetrahedra. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Mn(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Mn(2), and one Co(2) atom to form distorted OLiMnNbCo tetrahedra that share a cornercorner with one O(12)LiMnNb2 tetrahedra, a cornercorner with one O(9)LiMnNbCo tetrahedra, corners with two equivalent O(5)LiNb2Co tetrahedra, a cornercorner with one O(7)LiMnCo2 trigonal pyramid, a cornercorner with one O(3)LiNbCo2 trigonal pyramid, an edgeedge with one O(12)LiMnNb2 tetrahedra, and an edgeedge with one O(9)LiMnNbCo tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one Co(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Mn(2), and one Co(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Nb(2), and one Mn(2) atom to form distorted OLiMnNb2 tetrahedra that share corners with two equivalent O(9)LiMnNbCo tetrahedra, corners with two equivalent O(5)LiNb2Co tetrahedra, a cornercorner with one O(7)LiMnCo2 trigonal pyramid, a cornercorner with one O(3)LiNbCo2 trigonal pyramid, and edges with two equivalent O(9)LiMnNbCo tetrahedra.

[CIF] data_Li4Mn2Nb3Co3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.976 _cell_length_b 5.976 _cell_length_c 9.850 _cell_angle_alpha 88.317 _cell_angle_beta 88.317 _cell_angle_gamma 60.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn2Nb3Co3O16 _chemical_formula_sum 'Li4 Mn2 Nb3 Co3 O16' _cell_volume 305.925 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.339 0.339 0.098 1.0 Li Li1 1 0.981 0.981 0.998 1.0 Li Li2 1 0.967 0.967 0.511 1.0 Li Li3 1 0.671 0.671 0.621 1.0 Mn Mn4 1 0.349 0.349 0.522 1.0 Mn Mn5 1 0.669 0.669 0.991 1.0 Nb Nb6 1 0.175 0.175 0.791 1.0 Nb Nb7 1 0.838 0.340 0.288 1.0 Nb Nb8 1 0.340 0.838 0.288 1.0 Co Co9 1 0.667 0.171 0.781 1.0 Co Co10 1 0.171 0.667 0.781 1.0 Co Co11 1 0.827 0.827 0.287 1.0 O O12 1 0.666 0.169 0.402 1.0 O O13 1 0.490 0.490 0.678 1.0 O O14 1 0.338 0.338 0.893 1.0 O O15 1 0.002 0.002 0.687 1.0 O O16 1 0.006 0.006 0.184 1.0 O O17 1 0.169 0.666 0.402 1.0 O O18 1 0.489 0.051 0.657 1.0 O O19 1 0.051 0.489 0.657 1.0 O O20 1 0.842 0.842 0.881 1.0 O O21 1 0.155 0.155 0.402 1.0 O O22 1 0.974 0.503 0.164 1.0 O O23 1 0.503 0.974 0.164 1.0 O O24 1 0.652 0.652 0.407 1.0 O O25 1 0.844 0.310 0.891 1.0 O O26 1 0.515 0.515 0.174 1.0 O O27 1 0.310 0.844 0.891 1.0 [/CIF]

Ba3(SnAs2)2

P2_1/c

monoclinic

Ba3(SnAs2)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Ba site, Ba(2) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the third Ba site, Ba(3) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form a mixture of distorted edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to one As(1), one As(2), and one As(3) atom. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one As(3) and two equivalent As(4) atoms. There are four inequivalent As sites. In the first As site, As(4) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Sn(2) atoms to form AsBa4Sn2 octahedra that share corners with two equivalent As(3)Ba4Sn2 octahedra, corners with two equivalent As(1)Ba5Sn octahedra, corners with four equivalent As(2)Ba5Sn octahedra, an edgeedge with one As(2)Ba5Sn octahedra, edges with two equivalent As(4)Ba4Sn2 octahedra, edges with two equivalent As(1)Ba5Sn octahedra, and edges with three equivalent As(3)Ba4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 6-93°. In the second As site, As(1) is bonded to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Sn(1) atom to form AsBa5Sn octahedra that share corners with two equivalent As(4)Ba4Sn2 octahedra, corners with two equivalent As(2)Ba5Sn octahedra, corners with three equivalent As(3)Ba4Sn2 octahedra, edges with two equivalent As(3)Ba4Sn2 octahedra, edges with two equivalent As(4)Ba4Sn2 octahedra, edges with two equivalent As(1)Ba5Sn octahedra, and edges with four equivalent As(2)Ba5Sn octahedra. The corner-sharing octahedral tilt angles range from 3-93°. In the third As site, As(2) is bonded to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Sn(1) atom to form AsBa5Sn octahedra that share a cornercorner with one As(3)Ba4Sn2 octahedra, corners with two equivalent As(1)Ba5Sn octahedra, corners with four equivalent As(4)Ba4Sn2 octahedra, an edgeedge with one As(4)Ba4Sn2 octahedra, edges with two equivalent As(2)Ba5Sn octahedra, edges with three equivalent As(3)Ba4Sn2 octahedra, and edges with four equivalent As(1)Ba5Sn octahedra. The corner-sharing octahedral tilt angles range from 3-83°. In the fourth As site, As(3) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Sn(1), and one Sn(2) atom to form AsBa4Sn2 octahedra that share a cornercorner with one As(2)Ba5Sn octahedra, corners with two equivalent As(3)Ba4Sn2 octahedra, corners with two equivalent As(4)Ba4Sn2 octahedra, corners with three equivalent As(1)Ba5Sn octahedra, edges with two equivalent As(1)Ba5Sn octahedra, edges with three equivalent As(4)Ba4Sn2 octahedra, and edges with three equivalent As(2)Ba5Sn octahedra. The corner-sharing octahedral tilt angles range from 7-92°.

Ba3(SnAs2)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Ba(1)-As(1) bond length is 3.41 Å. The Ba(1)-As(2) bond length is 3.35 Å. There is one shorter (3.45 Å) and one longer (3.54 Å) Ba(1)-As(3) bond length. There is one shorter (3.41 Å) and one longer (3.43 Å) Ba(1)-As(4) bond length. In the second Ba site, Ba(2) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. The Ba(2)-As(3) bond length is 3.40 Å. The Ba(2)-As(4) bond length is 3.49 Å. There is one shorter (3.33 Å) and one longer (3.35 Å) Ba(2)-As(1) bond length. There is one shorter (3.30 Å) and one longer (3.39 Å) Ba(2)-As(2) bond length. In the third Ba site, Ba(3) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form a mixture of distorted edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Ba(3)-As(3) bond length is 3.39 Å. The Ba(3)-As(4) bond length is 3.57 Å. There is one shorter (3.35 Å) and one longer (3.37 Å) Ba(3)-As(1) bond length. There is one shorter (3.34 Å) and one longer (3.35 Å) Ba(3)-As(2) bond length. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to one As(1), one As(2), and one As(3) atom. The Sn(1)-As(1) bond length is 2.61 Å. The Sn(1)-As(2) bond length is 2.60 Å. The Sn(1)-As(3) bond length is 2.71 Å. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one As(3) and two equivalent As(4) atoms. The Sn(2)-As(3) bond length is 2.66 Å. There is one shorter (2.68 Å) and one longer (2.69 Å) Sn(2)-As(4) bond length. There are four inequivalent As sites. In the first As site, As(4) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Sn(2) atoms to form AsBa4Sn2 octahedra that share corners with two equivalent As(3)Ba4Sn2 octahedra, corners with two equivalent As(1)Ba5Sn octahedra, corners with four equivalent As(2)Ba5Sn octahedra, an edgeedge with one As(2)Ba5Sn octahedra, edges with two equivalent As(4)Ba4Sn2 octahedra, edges with two equivalent As(1)Ba5Sn octahedra, and edges with three equivalent As(3)Ba4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 6-93°. In the second As site, As(1) is bonded to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Sn(1) atom to form AsBa5Sn octahedra that share corners with two equivalent As(4)Ba4Sn2 octahedra, corners with two equivalent As(2)Ba5Sn octahedra, corners with three equivalent As(3)Ba4Sn2 octahedra, edges with two equivalent As(3)Ba4Sn2 octahedra, edges with two equivalent As(4)Ba4Sn2 octahedra, edges with two equivalent As(1)Ba5Sn octahedra, and edges with four equivalent As(2)Ba5Sn octahedra. The corner-sharing octahedral tilt angles range from 3-93°. In the third As site, As(2) is bonded to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Sn(1) atom to form AsBa5Sn octahedra that share a cornercorner with one As(3)Ba4Sn2 octahedra, corners with two equivalent As(1)Ba5Sn octahedra, corners with four equivalent As(4)Ba4Sn2 octahedra, an edgeedge with one As(4)Ba4Sn2 octahedra, edges with two equivalent As(2)Ba5Sn octahedra, edges with three equivalent As(3)Ba4Sn2 octahedra, and edges with four equivalent As(1)Ba5Sn octahedra. The corner-sharing octahedral tilt angles range from 3-83°. In the fourth As site, As(3) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Sn(1), and one Sn(2) atom to form AsBa4Sn2 octahedra that share a cornercorner with one As(2)Ba5Sn octahedra, corners with two equivalent As(3)Ba4Sn2 octahedra, corners with two equivalent As(4)Ba4Sn2 octahedra, corners with three equivalent As(1)Ba5Sn octahedra, edges with two equivalent As(1)Ba5Sn octahedra, edges with three equivalent As(4)Ba4Sn2 octahedra, and edges with three equivalent As(2)Ba5Sn octahedra. The corner-sharing octahedral tilt angles range from 7-92°.

[CIF] data_Ba3(SnAs2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 20.070 _cell_length_b 8.019 _cell_length_c 8.162 _cell_angle_alpha 67.681 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3(SnAs2)2 _chemical_formula_sum 'Ba12 Sn8 As16' _cell_volume 1215.242 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.317 0.009 0.787 1.0 Ba Ba1 1 0.817 0.491 0.213 1.0 Ba Ba2 1 0.683 0.991 0.213 1.0 Ba Ba3 1 0.183 0.509 0.787 1.0 Ba Ba4 1 0.440 0.994 0.262 1.0 Ba Ba5 1 0.940 0.506 0.738 1.0 Ba Ba6 1 0.560 0.006 0.738 1.0 Ba Ba7 1 0.060 0.494 0.262 1.0 Ba Ba8 1 0.436 0.512 0.742 1.0 Ba Ba9 1 0.936 0.988 0.258 1.0 Ba Ba10 1 0.564 0.488 0.258 1.0 Ba Ba11 1 0.064 0.012 0.742 1.0 Sn Sn12 1 0.624 0.525 0.789 1.0 Sn Sn13 1 0.124 0.975 0.211 1.0 Sn Sn14 1 0.376 0.475 0.211 1.0 Sn Sn15 1 0.876 0.025 0.789 1.0 Sn Sn16 1 0.742 0.401 0.685 1.0 Sn Sn17 1 0.758 0.901 0.685 1.0 Sn Sn18 1 0.258 0.599 0.315 1.0 Sn Sn19 1 0.242 0.099 0.315 1.0 As As20 1 0.435 0.255 0.496 1.0 As As21 1 0.935 0.245 0.504 1.0 As As22 1 0.565 0.745 0.504 1.0 As As23 1 0.065 0.755 0.496 1.0 As As24 1 0.445 0.749 0.002 1.0 As As25 1 0.945 0.751 0.998 1.0 As As26 1 0.555 0.251 0.998 1.0 As As27 1 0.055 0.249 0.002 1.0 As As28 1 0.183 0.784 0.038 1.0 As As29 1 0.683 0.716 0.962 1.0 As As30 1 0.817 0.216 0.962 1.0 As As31 1 0.317 0.284 0.038 1.0 As As32 1 0.800 0.715 0.491 1.0 As As33 1 0.700 0.215 0.491 1.0 As As34 1 0.200 0.285 0.509 1.0 As As35 1 0.300 0.785 0.509 1.0 [/CIF]

HoAsO4

I4_1/amd

tetragonal

HoAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. Ho(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. As(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded in a 3-coordinate geometry to two equivalent Ho(1) and one As(1) atom.

HoAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. Ho(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. There are four shorter (2.28 Å) and four longer (2.41 Å) Ho(1)-O(1) bond lengths. As(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. All As(1)-O(1) bond lengths are 1.69 Å. O(1) is bonded in a 3-coordinate geometry to two equivalent Ho(1) and one As(1) atom.

[CIF] data_HoAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.880 _cell_length_b 5.880 _cell_length_c 5.880 _cell_angle_alpha 106.605 _cell_angle_beta 106.605 _cell_angle_gamma 115.371 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoAsO4 _chemical_formula_sum 'Ho2 As2 O8' _cell_volume 155.258 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.125 0.875 0.250 1.0 Ho Ho1 1 0.875 0.125 0.750 1.0 As As2 1 0.375 0.625 0.750 1.0 As As3 1 0.625 0.375 0.250 1.0 O O4 1 0.801 0.734 0.432 1.0 O O5 1 0.369 0.801 0.568 1.0 O O6 1 0.734 0.801 0.932 1.0 O O7 1 0.801 0.369 0.068 1.0 O O8 1 0.631 0.199 0.432 1.0 O O9 1 0.199 0.266 0.568 1.0 O O10 1 0.199 0.631 0.932 1.0 O O11 1 0.266 0.199 0.068 1.0 [/CIF]

Mg3Cd

P-6m2

hexagonal

Mg3Cd crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Cd(1)Mg6 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(2)Mg9Cd3 cuboctahedra, faces with two equivalent Cd(1)Mg6 cuboctahedra, faces with six equivalent Mg(1)Mg12 cuboctahedra, and faces with twelve equivalent Mg(2)Mg9Cd3 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1), six equivalent Mg(2), and three equivalent Cd(1) atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent Cd(1)Mg6 cuboctahedra, corners with eighteen equivalent Mg(2)Mg9Cd3 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg9Cd3 cuboctahedra, edges with six equivalent Cd(1)Mg6 cuboctahedra, faces with six equivalent Mg(1)Mg12 cuboctahedra, and faces with eight equivalent Mg(2)Mg9Cd3 cuboctahedra. Cd(1) is bonded to six equivalent Mg(2) atoms to form distorted CdMg6 cuboctahedra that share corners with twelve equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg9Cd3 cuboctahedra, edges with six equivalent Cd(1)Mg6 cuboctahedra, edges with twelve equivalent Mg(2)Mg9Cd3 cuboctahedra, and faces with two equivalent Mg(1)Mg12 cuboctahedra.

Mg3Cd crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Cd(1)Mg6 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(2)Mg9Cd3 cuboctahedra, faces with two equivalent Cd(1)Mg6 cuboctahedra, faces with six equivalent Mg(1)Mg12 cuboctahedra, and faces with twelve equivalent Mg(2)Mg9Cd3 cuboctahedra. All Mg(1)-Mg(1) bond lengths are 3.18 Å. All Mg(1)-Mg(2) bond lengths are 3.17 Å. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1), six equivalent Mg(2), and three equivalent Cd(1) atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent Cd(1)Mg6 cuboctahedra, corners with eighteen equivalent Mg(2)Mg9Cd3 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg9Cd3 cuboctahedra, edges with six equivalent Cd(1)Mg6 cuboctahedra, faces with six equivalent Mg(1)Mg12 cuboctahedra, and faces with eight equivalent Mg(2)Mg9Cd3 cuboctahedra. All Mg(2)-Mg(2) bond lengths are 3.18 Å. All Mg(2)-Cd(1) bond lengths are 3.05 Å. Cd(1) is bonded to six equivalent Mg(2) atoms to form distorted CdMg6 cuboctahedra that share corners with twelve equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg9Cd3 cuboctahedra, edges with six equivalent Cd(1)Mg6 cuboctahedra, edges with twelve equivalent Mg(2)Mg9Cd3 cuboctahedra, and faces with two equivalent Mg(1)Mg12 cuboctahedra.

[CIF] data_Mg3Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.182 _cell_length_b 3.182 _cell_length_c 10.028 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Cd _chemical_formula_sum 'Mg3 Cd1' _cell_volume 87.934 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.667 0.333 0.000 1.0 Mg Mg1 1 0.000 1.000 0.743 1.0 Mg Mg2 1 0.000 1.000 0.257 1.0 Cd Cd3 1 0.667 0.333 0.500 1.0 [/CIF]

La3(AlI)2

C2/m

monoclinic

La3(AlI)2 crystallizes in the monoclinic C2/m space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one Al(1), three equivalent Al(2), and two equivalent I(1) atoms. In the second La site, La(2) is bonded to one Al(1), two equivalent Al(2), one I(1), and three equivalent I(2) atoms to form distorted edge-sharing LaAl3I4 pentagonal bipyramids. In the third La site, La(3) is bonded in a 9-coordinate geometry to two equivalent Al(2), four equivalent Al(1), one I(1), and two equivalent I(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 9-coordinate geometry to one La(1), one La(2), four equivalent La(3), one Al(1), and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 9-coordinate geometry to two equivalent La(2), two equivalent La(3), three equivalent La(1), and two equivalent Al(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted rectangular see-saw-like geometry to one La(2), one La(3), and two equivalent La(1) atoms. In the second I site, I(2) is bonded to two equivalent La(3) and three equivalent La(2) atoms to form distorted edge-sharing ILa5 square pyramids.

La3(AlI)2 crystallizes in the monoclinic C2/m space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one Al(1), three equivalent Al(2), and two equivalent I(1) atoms. The La(1)-Al(1) bond length is 3.21 Å. There is one shorter (3.27 Å) and two longer (3.33 Å) La(1)-Al(2) bond lengths. Both La(1)-I(1) bond lengths are 3.23 Å. In the second La site, La(2) is bonded to one Al(1), two equivalent Al(2), one I(1), and three equivalent I(2) atoms to form distorted edge-sharing LaAl3I4 pentagonal bipyramids. The La(2)-Al(1) bond length is 3.31 Å. Both La(2)-Al(2) bond lengths are 3.19 Å. The La(2)-I(1) bond length is 3.38 Å. There is one shorter (3.32 Å) and two longer (3.54 Å) La(2)-I(2) bond lengths. In the third La site, La(3) is bonded in a 9-coordinate geometry to two equivalent Al(2), four equivalent Al(1), one I(1), and two equivalent I(2) atoms. There is one shorter (3.37 Å) and one longer (3.58 Å) La(3)-Al(2) bond length. There are two shorter (3.28 Å) and two longer (3.30 Å) La(3)-Al(1) bond lengths. The La(3)-I(1) bond length is 3.45 Å. Both La(3)-I(2) bond lengths are 3.47 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 9-coordinate geometry to one La(1), one La(2), four equivalent La(3), one Al(1), and two equivalent Al(2) atoms. The Al(1)-Al(1) bond length is 2.57 Å. Both Al(1)-Al(2) bond lengths are 2.63 Å. In the second Al site, Al(2) is bonded in a 9-coordinate geometry to two equivalent La(2), two equivalent La(3), three equivalent La(1), and two equivalent Al(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted rectangular see-saw-like geometry to one La(2), one La(3), and two equivalent La(1) atoms. In the second I site, I(2) is bonded to two equivalent La(3) and three equivalent La(2) atoms to form distorted edge-sharing ILa5 square pyramids.

[CIF] data_La3(AlI)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.192 _cell_length_b 10.192 _cell_length_c 12.478 _cell_angle_alpha 59.239 _cell_angle_beta 59.239 _cell_angle_gamma 24.657 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3(AlI)2 _chemical_formula_sum 'La6 Al4 I4' _cell_volume 460.708 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.831 0.831 0.392 1.0 La La1 1 0.169 0.169 0.608 1.0 La La2 1 0.755 0.755 0.802 1.0 La La3 1 0.245 0.245 0.198 1.0 La La4 1 0.535 0.535 0.309 1.0 La La5 1 0.465 0.465 0.691 1.0 Al Al6 1 0.927 0.927 0.533 1.0 Al Al7 1 0.073 0.073 0.467 1.0 Al Al8 1 0.341 0.341 0.585 1.0 Al Al9 1 0.659 0.659 0.415 1.0 I I10 1 0.423 0.423 0.170 1.0 I I11 1 0.577 0.577 0.830 1.0 I I12 1 0.858 0.858 0.941 1.0 I I13 1 0.142 0.142 0.059 1.0 [/CIF]

Mg3(VAl9)2

Fd-3m

cubic

Mg3(VAl9)2 is beta-derived structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 14-coordinate geometry to two equivalent Mg(2) and twelve equivalent Al(2) atoms. In the second Mg site, Mg(2) is bonded in a 16-coordinate geometry to four equivalent Mg(1) and twelve equivalent Al(2) atoms. V(1) is bonded to six equivalent Al(1) and six equivalent Al(2) atoms to form VAl12 cuboctahedra that share corners with six equivalent V(1)Al12 cuboctahedra, edges with eighteen equivalent Al(2)Mg3Al8V cuboctahedra, and faces with six equivalent Al(2)Mg3Al8V cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded to one Mg(2), two equivalent Mg(1), one V(1), three equivalent Al(1), and five equivalent Al(2) atoms to form AlMg3Al8V cuboctahedra that share corners with fifteen equivalent Al(2)Mg3Al8V cuboctahedra, edges with two equivalent Al(2)Mg3Al8V cuboctahedra, edges with three equivalent V(1)Al12 cuboctahedra, a faceface with one V(1)Al12 cuboctahedra, and faces with fifteen equivalent Al(2)Mg3Al8V cuboctahedra. In the second Al site, Al(1) is bonded in a 12-coordinate geometry to two equivalent V(1), four equivalent Al(1), and six equivalent Al(2) atoms.

Mg3(VAl9)2 is beta-derived structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 14-coordinate geometry to two equivalent Mg(2) and twelve equivalent Al(2) atoms. Both Mg(1)-Mg(2) bond lengths are 3.13 Å. All Mg(1)-Al(2) bond lengths are 3.10 Å. In the second Mg site, Mg(2) is bonded in a 16-coordinate geometry to four equivalent Mg(1) and twelve equivalent Al(2) atoms. All Mg(2)-Al(2) bond lengths are 3.21 Å. V(1) is bonded to six equivalent Al(1) and six equivalent Al(2) atoms to form VAl12 cuboctahedra that share corners with six equivalent V(1)Al12 cuboctahedra, edges with eighteen equivalent Al(2)Mg3Al8V cuboctahedra, and faces with six equivalent Al(2)Mg3Al8V cuboctahedra. All V(1)-Al(1) bond lengths are 2.57 Å. All V(1)-Al(2) bond lengths are 2.79 Å. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded to one Mg(2), two equivalent Mg(1), one V(1), three equivalent Al(1), and five equivalent Al(2) atoms to form AlMg3Al8V cuboctahedra that share corners with fifteen equivalent Al(2)Mg3Al8V cuboctahedra, edges with two equivalent Al(2)Mg3Al8V cuboctahedra, edges with three equivalent V(1)Al12 cuboctahedra, a faceface with one V(1)Al12 cuboctahedra, and faces with fifteen equivalent Al(2)Mg3Al8V cuboctahedra. There is one shorter (2.68 Å) and two longer (2.82 Å) Al(2)-Al(1) bond lengths. There are a spread of Al(2)-Al(2) bond distances ranging from 2.72-2.91 Å. In the second Al site, Al(1) is bonded in a 12-coordinate geometry to two equivalent V(1), four equivalent Al(1), and six equivalent Al(2) atoms. All Al(1)-Al(1) bond lengths are 2.85 Å.

[CIF] data_Mg3(Al9V)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.228 _cell_length_b 10.228 _cell_length_c 10.228 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3(Al9V)2 _chemical_formula_sum 'Mg6 Al36 V4' _cell_volume 756.580 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.125 0.625 0.625 1.0 Mg Mg1 1 0.625 0.125 0.625 1.0 Mg Mg2 1 0.625 0.625 0.125 1.0 Mg Mg3 1 0.625 0.625 0.625 1.0 Mg Mg4 1 0.500 0.500 0.500 1.0 Mg Mg5 1 0.750 0.750 0.750 1.0 Al Al6 1 0.861 0.861 0.139 1.0 Al Al7 1 0.139 0.139 0.861 1.0 Al Al8 1 0.861 0.139 0.861 1.0 Al Al9 1 0.139 0.861 0.139 1.0 Al Al10 1 0.139 0.861 0.861 1.0 Al Al11 1 0.861 0.139 0.139 1.0 Al Al12 1 0.389 0.389 0.111 1.0 Al Al13 1 0.111 0.111 0.389 1.0 Al Al14 1 0.389 0.111 0.389 1.0 Al Al15 1 0.111 0.389 0.111 1.0 Al Al16 1 0.111 0.389 0.389 1.0 Al Al17 1 0.389 0.111 0.111 1.0 Al Al18 1 0.568 0.299 0.299 1.0 Al Al19 1 0.299 0.568 0.834 1.0 Al Al20 1 0.299 0.834 0.568 1.0 Al Al21 1 0.834 0.299 0.299 1.0 Al Al22 1 0.299 0.299 0.568 1.0 Al Al23 1 0.568 0.834 0.299 1.0 Al Al24 1 0.834 0.568 0.299 1.0 Al Al25 1 0.299 0.299 0.834 1.0 Al Al26 1 0.299 0.568 0.299 1.0 Al Al27 1 0.834 0.299 0.568 1.0 Al Al28 1 0.568 0.299 0.834 1.0 Al Al29 1 0.299 0.834 0.299 1.0 Al Al30 1 0.682 0.951 0.951 1.0 Al Al31 1 0.951 0.682 0.416 1.0 Al Al32 1 0.951 0.416 0.682 1.0 Al Al33 1 0.416 0.951 0.951 1.0 Al Al34 1 0.951 0.951 0.682 1.0 Al Al35 1 0.682 0.416 0.951 1.0 Al Al36 1 0.416 0.682 0.951 1.0 Al Al37 1 0.951 0.951 0.416 1.0 Al Al38 1 0.951 0.682 0.951 1.0 Al Al39 1 0.416 0.951 0.682 1.0 Al Al40 1 0.682 0.951 0.416 1.0 Al Al41 1 0.951 0.416 0.951 1.0 V V42 1 0.625 0.125 0.125 1.0 V V43 1 0.125 0.625 0.125 1.0 V V44 1 0.125 0.125 0.625 1.0 V V45 1 0.125 0.125 0.125 1.0 [/CIF]

Sr4MgFe2(SO3)2

P1

triclinic

Sr4MgFe2(SO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one S(2) and four equivalent S(1) atoms to form distorted SrS5 trigonal bipyramids that share a cornercorner with one Fe(2)SO5 square pyramid, corners with four equivalent Sr(1)S5 trigonal bipyramids, and edges with four equivalent Sr(1)S5 trigonal bipyramids. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent S(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded to one O(6) and four equivalent O(5) atoms to form distorted SrO5 square pyramids that share a cornercorner with one Fe(2)SO5 square pyramid, corners with four equivalent Sr(3)O5 square pyramids, corners with four equivalent Mg(1)O5 trigonal bipyramids, and edges with four equivalent Sr(3)O5 square pyramids. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. Mg(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent Sr(3)O5 square pyramids and corners with four equivalent Mg(1)O5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded to one S(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form FeSO5 square pyramids that share a cornercorner with one Sr(3)O5 square pyramid, corners with four equivalent Fe(2)SO5 square pyramids, and a cornercorner with one Sr(1)S5 trigonal bipyramid. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Sr(1) and one Fe(1) atom to form distorted SSr4Fe trigonal bipyramids that share corners with four equivalent S(1)Sr4Fe trigonal bipyramids, corners with two equivalent O(1)Mg2Fe2 trigonal pyramids, corners with two equivalent O(2)Mg2Fe2 trigonal pyramids, and edges with four equivalent S(1)Sr4Fe trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Sr(1), four equivalent Sr(2), and one Fe(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Fe(1) atoms to form distorted OMg2Fe2 trigonal pyramids that share corners with two equivalent O(5)Sr5Mg octahedra, corners with two equivalent S(1)Sr4Fe trigonal bipyramids, corners with four equivalent O(1)Mg2Fe2 trigonal pyramids, and edges with four equivalent O(2)Mg2Fe2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 72-73°. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Fe(1) atoms to form distorted OMg2Fe2 trigonal pyramids that share corners with two equivalent O(5)Sr5Mg octahedra, corners with two equivalent S(1)Sr4Fe trigonal bipyramids, corners with four equivalent O(2)Mg2Fe2 trigonal pyramids, and edges with four equivalent O(1)Mg2Fe2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 72-73°. In the third O site, O(3) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Fe(2) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(3)Sr4Fe2 octahedra, corners with two equivalent O(5)Sr5Mg octahedra, corners with four equivalent O(6)Sr5Fe octahedra, edges with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(6)Sr5Fe octahedra, and faces with four equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 11-54°. In the fourth O site, O(4) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Fe(2) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(4)Sr4Fe2 octahedra, corners with two equivalent O(5)Sr5Mg octahedra, corners with four equivalent O(6)Sr5Fe octahedra, edges with two equivalent O(4)Sr4Fe2 octahedra, faces with two equivalent O(6)Sr5Fe octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 11-54°. In the fifth O site, O(5) is bonded to one Sr(4), four equivalent Sr(3), and one Mg(1) atom to form distorted OSr5Mg octahedra that share corners with two equivalent O(3)Sr4Fe2 octahedra, corners with two equivalent O(4)Sr4Fe2 octahedra, corners with four equivalent O(5)Sr5Mg octahedra, corners with two equivalent O(1)Mg2Fe2 trigonal pyramids, corners with two equivalent O(2)Mg2Fe2 trigonal pyramids, edges with four equivalent O(6)Sr5Fe octahedra, and edges with four equivalent O(5)Sr5Mg octahedra. The corner-sharing octahedral tilt angles range from 1-48°. In the sixth O site, O(6) is bonded to one Sr(3), four equivalent Sr(4), and one Fe(2) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(4)Sr4Fe2 octahedra, corners with four equivalent O(6)Sr5Fe octahedra, edges with four equivalent O(6)Sr5Fe octahedra, edges with four equivalent O(5)Sr5Mg octahedra, faces with two equivalent O(3)Sr4Fe2 octahedra, and faces with two equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 14-54°.

Sr4MgFe2(SO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one S(2) and four equivalent S(1) atoms to form distorted SrS5 trigonal bipyramids that share a cornercorner with one Fe(2)SO5 square pyramid, corners with four equivalent Sr(1)S5 trigonal bipyramids, and edges with four equivalent Sr(1)S5 trigonal bipyramids. The Sr(1)-S(2) bond length is 2.75 Å. All Sr(1)-S(1) bond lengths are 2.93 Å. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent S(2), two equivalent O(3), and two equivalent O(4) atoms. There are three shorter (2.99 Å) and one longer (3.00 Å) Sr(2)-S(2) bond length. There is one shorter (2.66 Å) and one longer (2.67 Å) Sr(2)-O(3) bond length. There is one shorter (2.66 Å) and one longer (2.67 Å) Sr(2)-O(4) bond length. In the third Sr site, Sr(3) is bonded to one O(6) and four equivalent O(5) atoms to form distorted SrO5 square pyramids that share a cornercorner with one Fe(2)SO5 square pyramid, corners with four equivalent Sr(3)O5 square pyramids, corners with four equivalent Mg(1)O5 trigonal bipyramids, and edges with four equivalent Sr(3)O5 square pyramids. The Sr(3)-O(6) bond length is 2.31 Å. There are a spread of Sr(3)-O(5) bond distances ranging from 2.70-2.87 Å. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. The Sr(4)-O(5) bond length is 2.66 Å. Both Sr(4)-O(3) bond lengths are 2.70 Å. Both Sr(4)-O(4) bond lengths are 2.70 Å. There is one shorter (2.80 Å) and three longer (2.81 Å) Sr(4)-O(6) bond lengths. Mg(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent Sr(3)O5 square pyramids and corners with four equivalent Mg(1)O5 trigonal bipyramids. The Mg(1)-O(5) bond length is 2.01 Å. Both Mg(1)-O(1) bond lengths are 2.06 Å. There is one shorter (2.06 Å) and one longer (2.07 Å) Mg(1)-O(2) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent O(1), and two equivalent O(2) atoms. The Fe(1)-S(1) bond length is 2.34 Å. Both Fe(1)-O(1) bond lengths are 2.07 Å. Both Fe(1)-O(2) bond lengths are 2.07 Å. In the second Fe site, Fe(2) is bonded to one S(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form FeSO5 square pyramids that share a cornercorner with one Sr(3)O5 square pyramid, corners with four equivalent Fe(2)SO5 square pyramids, and a cornercorner with one Sr(1)S5 trigonal bipyramid. The Fe(2)-S(2) bond length is 3.08 Å. The Fe(2)-O(6) bond length is 1.99 Å. Both Fe(2)-O(3) bond lengths are 1.98 Å. Both Fe(2)-O(4) bond lengths are 1.98 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Sr(1) and one Fe(1) atom to form distorted SSr4Fe trigonal bipyramids that share corners with four equivalent S(1)Sr4Fe trigonal bipyramids, corners with two equivalent O(1)Mg2Fe2 trigonal pyramids, corners with two equivalent O(2)Mg2Fe2 trigonal pyramids, and edges with four equivalent S(1)Sr4Fe trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Sr(1), four equivalent Sr(2), and one Fe(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Fe(1) atoms to form distorted OMg2Fe2 trigonal pyramids that share corners with two equivalent O(5)Sr5Mg octahedra, corners with two equivalent S(1)Sr4Fe trigonal bipyramids, corners with four equivalent O(1)Mg2Fe2 trigonal pyramids, and edges with four equivalent O(2)Mg2Fe2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 72-73°. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Fe(1) atoms to form distorted OMg2Fe2 trigonal pyramids that share corners with two equivalent O(5)Sr5Mg octahedra, corners with two equivalent S(1)Sr4Fe trigonal bipyramids, corners with four equivalent O(2)Mg2Fe2 trigonal pyramids, and edges with four equivalent O(1)Mg2Fe2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 72-73°. In the third O site, O(3) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Fe(2) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(3)Sr4Fe2 octahedra, corners with two equivalent O(5)Sr5Mg octahedra, corners with four equivalent O(6)Sr5Fe octahedra, edges with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(6)Sr5Fe octahedra, and faces with four equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 11-54°. In the fourth O site, O(4) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Fe(2) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(4)Sr4Fe2 octahedra, corners with two equivalent O(5)Sr5Mg octahedra, corners with four equivalent O(6)Sr5Fe octahedra, edges with two equivalent O(4)Sr4Fe2 octahedra, faces with two equivalent O(6)Sr5Fe octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 11-54°. In the fifth O site, O(5) is bonded to one Sr(4), four equivalent Sr(3), and one Mg(1) atom to form distorted OSr5Mg octahedra that share corners with two equivalent O(3)Sr4Fe2 octahedra, corners with two equivalent O(4)Sr4Fe2 octahedra, corners with four equivalent O(5)Sr5Mg octahedra, corners with two equivalent O(1)Mg2Fe2 trigonal pyramids, corners with two equivalent O(2)Mg2Fe2 trigonal pyramids, edges with four equivalent O(6)Sr5Fe octahedra, and edges with four equivalent O(5)Sr5Mg octahedra. The corner-sharing octahedral tilt angles range from 1-48°. In the sixth O site, O(6) is bonded to one Sr(3), four equivalent Sr(4), and one Fe(2) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(4)Sr4Fe2 octahedra, corners with four equivalent O(6)Sr5Fe octahedra, edges with four equivalent O(6)Sr5Fe octahedra, edges with four equivalent O(5)Sr5Mg octahedra, faces with two equivalent O(3)Sr4Fe2 octahedra, and faces with two equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 14-54°.

[CIF] data_Sr4MgFe2(SO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.941 _cell_length_b 3.941 _cell_length_c 16.897 _cell_angle_alpha 97.066 _cell_angle_beta 82.899 _cell_angle_gamma 90.034 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4MgFe2(SO3)2 _chemical_formula_sum 'Sr4 Mg1 Fe2 S2 O6' _cell_volume 258.462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.666 0.837 0.061 1.0 Sr Sr1 1 0.252 0.247 0.831 1.0 Sr Sr2 1 0.942 0.555 0.453 1.0 Sr Sr3 1 0.366 0.133 0.612 1.0 Mg Mg4 1 0.518 0.983 0.331 1.0 Fe Fe5 1 0.059 0.442 0.256 1.0 Fe Fe6 1 0.814 0.684 0.711 1.0 S S7 1 0.137 0.365 0.115 1.0 S S8 1 0.716 0.783 0.896 1.0 O O9 1 0.539 0.463 0.295 1.0 O O10 1 0.038 0.963 0.295 1.0 O O11 1 0.308 0.690 0.723 1.0 O O12 1 0.808 0.190 0.723 1.0 O O13 1 0.460 0.043 0.452 1.0 O O14 1 0.878 0.622 0.592 1.0 [/CIF]

Mg6TiCuO8

P4/mmm

tetragonal

Mg6TiCuO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Ti(1), and one Cu(1) atom to form distorted OMg4TiCu octahedra that share corners with six equivalent O(1)Mg4TiCu octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, and edges with four equivalent O(1)Mg4TiCu octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with two equivalent O(4)Mg4Ti2 octahedra, corners with four equivalent O(3)Mg4Cu2 octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, edges with four equivalent O(1)Mg4TiCu octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Ti(1) atoms to form OMg4Ti2 octahedra that share corners with two equivalent O(3)Mg4Cu2 octahedra, corners with four equivalent O(4)Mg4Ti2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, edges with four equivalent O(1)Mg4TiCu octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.

Mg6TiCuO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(2) bond lengths are 2.22 Å. All Mg(1)-O(3) bond lengths are 2.13 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.19 Å. All Mg(2)-O(4) bond lengths are 2.13 Å. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. The Mg(3)-O(3) bond length is 2.11 Å. The Mg(3)-O(4) bond length is 2.30 Å. Both Mg(3)-O(1) bond lengths are 2.15 Å. Both Mg(3)-O(2) bond lengths are 2.14 Å. Ti(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Ti(1)-O(1) bond lengths are 2.02 Å. All Ti(1)-O(4) bond lengths are 2.13 Å. Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Cu(1)-O(1) bond lengths are 2.39 Å. All Cu(1)-O(3) bond lengths are 2.13 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Ti(1), and one Cu(1) atom to form distorted OMg4TiCu octahedra that share corners with six equivalent O(1)Mg4TiCu octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, and edges with four equivalent O(1)Mg4TiCu octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with two equivalent O(4)Mg4Ti2 octahedra, corners with four equivalent O(3)Mg4Cu2 octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, edges with four equivalent O(1)Mg4TiCu octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Ti(1) atoms to form OMg4Ti2 octahedra that share corners with two equivalent O(3)Mg4Cu2 octahedra, corners with four equivalent O(4)Mg4Ti2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, edges with four equivalent O(1)Mg4TiCu octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Mg6TiCuO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.265 _cell_length_b 4.265 _cell_length_c 8.822 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6TiCuO8 _chemical_formula_sum 'Mg6 Ti1 Cu1 O8' _cell_volume 160.450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.500 0.000 1.0 Mg Mg1 1 0.500 0.500 0.500 1.0 Mg Mg2 1 0.000 0.500 0.239 1.0 Mg Mg3 1 0.000 0.500 0.761 1.0 Mg Mg4 1 0.500 0.000 0.239 1.0 Mg Mg5 1 0.500 0.000 0.761 1.0 Ti Ti6 1 0.000 0.000 0.500 1.0 Cu Cu7 1 0.000 0.000 0.000 1.0 O O8 1 0.000 0.000 0.271 1.0 O O9 1 0.000 0.000 0.729 1.0 O O10 1 0.500 0.500 0.251 1.0 O O11 1 0.500 0.500 0.749 1.0 O O12 1 0.000 0.500 0.000 1.0 O O13 1 0.000 0.500 0.500 1.0 O O14 1 0.500 0.000 0.000 1.0 O O15 1 0.500 0.000 0.500 1.0 [/CIF]

Li4V7O9F7

Cm

monoclinic

Li4V7O9F7 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), and two equivalent F(4) atoms to form LiO2F2 tetrahedra that share corners with two equivalent V(2)O3F3 octahedra, corners with two equivalent V(4)O4F2 octahedra, corners with three equivalent V(1)O2F4 octahedra, and corners with four equivalent V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 52-67°. In the second Li site, Li(2) is bonded to one O(4), one O(8), and two equivalent F(2) atoms to form LiO2F2 tetrahedra that share a cornercorner with one V(4)O4F2 octahedra, corners with two equivalent V(3)O5F octahedra, corners with three equivalent V(1)O2F4 octahedra, and corners with four equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the third Li site, Li(3) is bonded to one O(7), two equivalent O(6), and one F(3) atom to form LiO3F tetrahedra that share corners with two equivalent V(2)O3F3 octahedra, corners with two equivalent V(4)O4F2 octahedra, corners with three equivalent V(5)O4F2 octahedra, and corners with four equivalent V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 54-60°. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), and two equivalent F(1) atoms to form LiO2F2 tetrahedra that share a cornercorner with one V(4)O4F2 octahedra, corners with two equivalent V(3)O5F octahedra, corners with three equivalent V(5)O4F2 octahedra, and corners with four equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-68°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), two equivalent F(2), and two equivalent F(4) atoms to form VO2F4 octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(2)O2F2 tetrahedra, an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(3)O5F octahedra. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share a cornercorner with one Li(1)O2F2 tetrahedra, a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(4)O2F2 tetrahedra, an edgeedge with one V(1)O2F4 octahedra, an edgeedge with one V(5)O4F2 octahedra, and edges with two equivalent V(2)O3F3 octahedra. In the third V site, V(3) is bonded to one O(1), one O(2), one O(6), one O(7), one O(8), and one F(4) atom to form VO5F octahedra that share a cornercorner with one Li(2)O2F2 tetrahedra, a cornercorner with one Li(4)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, an edgeedge with one V(1)O2F4 octahedra, an edgeedge with one V(5)O4F2 octahedra, edges with two equivalent V(4)O4F2 octahedra, and edges with two equivalent V(3)O5F octahedra. In the fourth V site, V(4) is bonded to one O(1), one O(8), two equivalent O(6), and two equivalent F(4) atoms to form VO4F2 octahedra that share a cornercorner with one Li(2)O2F2 tetrahedra, a cornercorner with one Li(4)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, an edgeedge with one V(1)O2F4 octahedra, an edgeedge with one V(5)O4F2 octahedra, and edges with four equivalent V(3)O5F octahedra. In the fifth V site, V(5) is bonded to one O(3), one O(7), two equivalent O(6), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with three equivalent Li(4)O2F2 tetrahedra, corners with three equivalent Li(3)O3F tetrahedra, an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(3)O5F octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one V(4), and two equivalent V(3) atoms to form a mixture of corner and edge-sharing OLiV3 tetrahedra. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent V(3) atoms to form a mixture of corner and edge-sharing OLiV3 tetrahedra. In the third O site, O(3) is bonded to one Li(4), one V(5), and two equivalent V(2) atoms to form distorted corner-sharing OLiV3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one V(1), and two equivalent V(2) atoms to form corner-sharing OLiV3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(2) atoms. In the sixth O site, O(6) is bonded to one Li(3), one V(3), one V(4), and one V(5) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(5), and two equivalent V(3) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(4), and two equivalent V(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one V(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(3) and two equivalent V(2) atoms. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one V(4) atom.

Li4V7O9F7 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), and two equivalent F(4) atoms to form LiO2F2 tetrahedra that share corners with two equivalent V(2)O3F3 octahedra, corners with two equivalent V(4)O4F2 octahedra, corners with three equivalent V(1)O2F4 octahedra, and corners with four equivalent V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 52-67°. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(5) bond length is 1.90 Å. Both Li(1)-F(4) bond lengths are 2.04 Å. In the second Li site, Li(2) is bonded to one O(4), one O(8), and two equivalent F(2) atoms to form LiO2F2 tetrahedra that share a cornercorner with one V(4)O4F2 octahedra, corners with two equivalent V(3)O5F octahedra, corners with three equivalent V(1)O2F4 octahedra, and corners with four equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. The Li(2)-O(4) bond length is 2.02 Å. The Li(2)-O(8) bond length is 2.02 Å. Both Li(2)-F(2) bond lengths are 1.98 Å. In the third Li site, Li(3) is bonded to one O(7), two equivalent O(6), and one F(3) atom to form LiO3F tetrahedra that share corners with two equivalent V(2)O3F3 octahedra, corners with two equivalent V(4)O4F2 octahedra, corners with three equivalent V(5)O4F2 octahedra, and corners with four equivalent V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 54-60°. The Li(3)-O(7) bond length is 2.01 Å. Both Li(3)-O(6) bond lengths are 2.02 Å. The Li(3)-F(3) bond length is 2.01 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), and two equivalent F(1) atoms to form LiO2F2 tetrahedra that share a cornercorner with one V(4)O4F2 octahedra, corners with two equivalent V(3)O5F octahedra, corners with three equivalent V(5)O4F2 octahedra, and corners with four equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-68°. The Li(4)-O(1) bond length is 2.07 Å. The Li(4)-O(3) bond length is 2.01 Å. Both Li(4)-F(1) bond lengths are 1.98 Å. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), two equivalent F(2), and two equivalent F(4) atoms to form VO2F4 octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(2)O2F2 tetrahedra, an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(3)O5F octahedra. The V(1)-O(2) bond length is 1.95 Å. The V(1)-O(4) bond length is 1.98 Å. Both V(1)-F(2) bond lengths are 1.99 Å. Both V(1)-F(4) bond lengths are 2.15 Å. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share a cornercorner with one Li(1)O2F2 tetrahedra, a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(4)O2F2 tetrahedra, an edgeedge with one V(1)O2F4 octahedra, an edgeedge with one V(5)O4F2 octahedra, and edges with two equivalent V(2)O3F3 octahedra. The V(2)-O(3) bond length is 2.01 Å. The V(2)-O(4) bond length is 2.04 Å. The V(2)-O(5) bond length is 1.90 Å. The V(2)-F(1) bond length is 2.07 Å. The V(2)-F(2) bond length is 2.14 Å. The V(2)-F(3) bond length is 2.10 Å. In the third V site, V(3) is bonded to one O(1), one O(2), one O(6), one O(7), one O(8), and one F(4) atom to form VO5F octahedra that share a cornercorner with one Li(2)O2F2 tetrahedra, a cornercorner with one Li(4)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, an edgeedge with one V(1)O2F4 octahedra, an edgeedge with one V(5)O4F2 octahedra, edges with two equivalent V(4)O4F2 octahedra, and edges with two equivalent V(3)O5F octahedra. The V(3)-O(1) bond length is 2.00 Å. The V(3)-O(2) bond length is 2.07 Å. The V(3)-O(6) bond length is 2.01 Å. The V(3)-O(7) bond length is 2.03 Å. The V(3)-O(8) bond length is 2.04 Å. The V(3)-F(4) bond length is 2.20 Å. In the fourth V site, V(4) is bonded to one O(1), one O(8), two equivalent O(6), and two equivalent F(4) atoms to form VO4F2 octahedra that share a cornercorner with one Li(2)O2F2 tetrahedra, a cornercorner with one Li(4)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, an edgeedge with one V(1)O2F4 octahedra, an edgeedge with one V(5)O4F2 octahedra, and edges with four equivalent V(3)O5F octahedra. The V(4)-O(1) bond length is 2.00 Å. The V(4)-O(8) bond length is 2.01 Å. Both V(4)-O(6) bond lengths are 1.97 Å. Both V(4)-F(4) bond lengths are 2.20 Å. In the fifth V site, V(5) is bonded to one O(3), one O(7), two equivalent O(6), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with three equivalent Li(4)O2F2 tetrahedra, corners with three equivalent Li(3)O3F tetrahedra, an edgeedge with one V(4)O4F2 octahedra, edges with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(3)O5F octahedra. The V(5)-O(3) bond length is 2.01 Å. The V(5)-O(7) bond length is 2.02 Å. Both V(5)-O(6) bond lengths are 2.02 Å. Both V(5)-F(1) bond lengths are 2.09 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one V(4), and two equivalent V(3) atoms to form a mixture of corner and edge-sharing OLiV3 tetrahedra. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent V(3) atoms to form a mixture of corner and edge-sharing OLiV3 tetrahedra. In the third O site, O(3) is bonded to one Li(4), one V(5), and two equivalent V(2) atoms to form distorted corner-sharing OLiV3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one V(1), and two equivalent V(2) atoms to form corner-sharing OLiV3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(2) atoms. In the sixth O site, O(6) is bonded to one Li(3), one V(3), one V(4), and one V(5) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(5), and two equivalent V(3) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(4), and two equivalent V(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one V(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(3) and two equivalent V(2) atoms. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one V(4) atom.

[CIF] data_Li4V7O9F7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.025 _cell_length_b 6.025 _cell_length_c 10.629 _cell_angle_alpha 73.195 _cell_angle_beta 73.195 _cell_angle_gamma 59.954 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4V7O9F7 _chemical_formula_sum 'Li4 V7 O9 F7' _cell_volume 314.869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.994 0.994 0.990 1.0 Li Li1 1 0.385 0.385 0.882 1.0 Li Li2 1 0.877 0.877 0.378 1.0 Li Li3 1 0.490 0.490 0.491 1.0 V V4 1 0.704 0.704 0.927 1.0 V V5 1 0.941 0.415 0.692 1.0 V V6 1 0.943 0.440 0.193 1.0 V V7 1 0.415 0.941 0.692 1.0 V V8 1 0.429 0.429 0.199 1.0 V V9 1 0.187 0.187 0.436 1.0 V V10 1 0.440 0.943 0.193 1.0 O O11 1 0.572 0.572 0.285 1.0 O O12 1 0.789 0.789 0.065 1.0 O O13 1 0.286 0.286 0.568 1.0 O O14 1 0.590 0.590 0.811 1.0 O O15 1 0.083 0.083 0.802 1.0 O O16 1 0.081 0.534 0.311 1.0 O O17 1 0.534 0.081 0.311 1.0 O O18 1 0.081 0.081 0.308 1.0 O O19 1 0.310 0.310 0.084 1.0 F F20 1 0.823 0.320 0.559 1.0 F F21 1 0.558 0.053 0.813 1.0 F F22 1 0.789 0.789 0.578 1.0 F F23 1 0.337 0.801 0.061 1.0 F F24 1 0.801 0.337 0.061 1.0 F F25 1 0.320 0.823 0.559 1.0 F F26 1 0.053 0.558 0.813 1.0 [/CIF]

Ta4O

P4/mmm

tetragonal

Ta4O crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Ta site, Ta(2) is bonded in a single-bond geometry to four equivalent Ta(3) and one O(1) atom. In the third Ta site, Ta(3) is bonded in a body-centered cubic geometry to eight equivalent Ta(2) atoms. O(1) is bonded to two equivalent Ta(2) and four equivalent Ta(1) atoms to form a mixture of corner and edge-sharing OTa6 octahedra. The corner-sharing octahedra are not tilted.

Ta4O crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Ta(1)-O(1) bond lengths are 2.30 Å. In the second Ta site, Ta(2) is bonded in a single-bond geometry to four equivalent Ta(3) and one O(1) atom. All Ta(2)-Ta(3) bond lengths are 2.81 Å. The Ta(2)-O(1) bond length is 2.10 Å. In the third Ta site, Ta(3) is bonded in a body-centered cubic geometry to eight equivalent Ta(2) atoms. O(1) is bonded to two equivalent Ta(2) and four equivalent Ta(1) atoms to form a mixture of corner and edge-sharing OTa6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Ta4O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.257 _cell_length_b 3.257 _cell_length_c 7.409 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta4O _chemical_formula_sum 'Ta4 O1' _cell_volume 78.623 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.000 0.000 0.500 1.0 Ta Ta1 1 0.500 0.500 0.783 1.0 Ta Ta2 1 0.500 0.500 0.217 1.0 Ta Ta3 1 0.000 0.000 0.000 1.0 O O4 1 0.500 0.500 0.500 1.0 [/CIF]

Mo2Rh

Fmmm

orthorhombic

Mo2Rh is beta-derived structured and crystallizes in the orthorhombic Fmmm space group. Mo(1) is bonded to eight equivalent Mo(1) and four equivalent Rh(1) atoms to form distorted MoMo8Rh4 cuboctahedra that share corners with four equivalent Rh(1)Mo8Rh4 cuboctahedra, corners with eight equivalent Mo(1)Mo8Rh4 cuboctahedra, edges with twelve equivalent Mo(1)Mo8Rh4 cuboctahedra, edges with twelve equivalent Rh(1)Mo8Rh4 cuboctahedra, faces with five equivalent Rh(1)Mo8Rh4 cuboctahedra, and faces with thirteen equivalent Mo(1)Mo8Rh4 cuboctahedra. Rh(1) is bonded to eight equivalent Mo(1) and four equivalent Rh(1) atoms to form RhMo8Rh4 cuboctahedra that share corners with four equivalent Rh(1)Mo8Rh4 cuboctahedra, corners with eight equivalent Mo(1)Mo8Rh4 cuboctahedra, edges with twenty-four equivalent Mo(1)Mo8Rh4 cuboctahedra, faces with eight equivalent Rh(1)Mo8Rh4 cuboctahedra, and faces with ten equivalent Mo(1)Mo8Rh4 cuboctahedra.

Mo2Rh is beta-derived structured and crystallizes in the orthorhombic Fmmm space group. Mo(1) is bonded to eight equivalent Mo(1) and four equivalent Rh(1) atoms to form distorted MoMo8Rh4 cuboctahedra that share corners with four equivalent Rh(1)Mo8Rh4 cuboctahedra, corners with eight equivalent Mo(1)Mo8Rh4 cuboctahedra, edges with twelve equivalent Mo(1)Mo8Rh4 cuboctahedra, edges with twelve equivalent Rh(1)Mo8Rh4 cuboctahedra, faces with five equivalent Rh(1)Mo8Rh4 cuboctahedra, and faces with thirteen equivalent Mo(1)Mo8Rh4 cuboctahedra. There are a spread of Mo(1)-Mo(1) bond distances ranging from 2.72-2.99 Å. There are two shorter (2.73 Å) and two longer (2.80 Å) Mo(1)-Rh(1) bond lengths. Rh(1) is bonded to eight equivalent Mo(1) and four equivalent Rh(1) atoms to form RhMo8Rh4 cuboctahedra that share corners with four equivalent Rh(1)Mo8Rh4 cuboctahedra, corners with eight equivalent Mo(1)Mo8Rh4 cuboctahedra, edges with twenty-four equivalent Mo(1)Mo8Rh4 cuboctahedra, faces with eight equivalent Rh(1)Mo8Rh4 cuboctahedra, and faces with ten equivalent Mo(1)Mo8Rh4 cuboctahedra. All Rh(1)-Rh(1) bond lengths are 2.72 Å.

[CIF] data_Mo2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.515 _cell_length_b 6.486 _cell_length_c 2.723 _cell_angle_alpha 78.512 _cell_angle_beta 77.313 _cell_angle_gamma 24.175 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2Rh _chemical_formula_sum 'Mo2 Rh1' _cell_volume 45.963 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.341 0.341 0.659 1.0 Mo Mo1 1 0.659 0.659 0.341 1.0 Rh Rh2 1 0.000 0.000 0.000 1.0 [/CIF]

Pr5S8

F-43m

cubic

Pr5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form PrS6 octahedra that share corners with three equivalent Pr(2)S4 tetrahedra and edges with six equivalent Pr(1)S6 octahedra. In the second Pr site, Pr(2) is bonded to four equivalent S(1) atoms to form corner-sharing PrS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Pr(1) atoms. In the second S site, S(1) is bonded to one Pr(2) and three equivalent Pr(1) atoms to form a mixture of distorted corner and edge-sharing SPr4 trigonal pyramids.

Pr5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form PrS6 octahedra that share corners with three equivalent Pr(2)S4 tetrahedra and edges with six equivalent Pr(1)S6 octahedra. All Pr(1)-S(1) bond lengths are 2.94 Å. All Pr(1)-S(2) bond lengths are 2.80 Å. In the second Pr site, Pr(2) is bonded to four equivalent S(1) atoms to form corner-sharing PrS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Pr(2)-S(1) bond lengths are 2.76 Å. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Pr(1) atoms. In the second S site, S(1) is bonded to one Pr(2) and three equivalent Pr(1) atoms to form a mixture of distorted corner and edge-sharing SPr4 trigonal pyramids.

[CIF] data_Pr5S8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.447 _cell_length_b 8.447 _cell_length_c 8.447 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr5S8 _chemical_formula_sum 'Pr5 S8' _cell_volume 426.225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.614 0.129 0.129 1.0 Pr Pr1 1 0.129 0.614 0.129 1.0 Pr Pr2 1 0.129 0.129 0.614 1.0 Pr Pr3 1 0.129 0.129 0.129 1.0 Pr Pr4 1 0.750 0.750 0.750 1.0 S S5 1 0.350 0.883 0.883 1.0 S S6 1 0.883 0.350 0.883 1.0 S S7 1 0.883 0.883 0.350 1.0 S S8 1 0.883 0.883 0.883 1.0 S S9 1 0.911 0.363 0.363 1.0 S S10 1 0.363 0.911 0.363 1.0 S S11 1 0.363 0.363 0.911 1.0 S S12 1 0.363 0.363 0.363 1.0 [/CIF]

CSO

Cm

monoclinic

CSO is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CSO clusters. C(1) is bonded in a distorted linear geometry to one S(1) and one O(1) atom. S(1) is bonded in a single-bond geometry to one C(1) atom. O(1) is bonded in a single-bond geometry to one C(1) atom.

CSO is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CSO clusters. C(1) is bonded in a distorted linear geometry to one S(1) and one O(1) atom. The C(1)-S(1) bond length is 1.56 Å. The C(1)-O(1) bond length is 1.18 Å. S(1) is bonded in a single-bond geometry to one C(1) atom. O(1) is bonded in a single-bond geometry to one C(1) atom.

[CIF] data_CSO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.464 _cell_length_b 4.464 _cell_length_c 4.245 _cell_angle_alpha 82.659 _cell_angle_beta 82.659 _cell_angle_gamma 108.729 _symmetry_Int_Tables_number 1 _chemical_formula_structural CSO _chemical_formula_sum 'C1 S1 O1' _cell_volume 78.153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.580 0.580 0.752 1.0 S S1 1 0.312 0.312 0.001 1.0 O O2 1 0.784 0.784 0.564 1.0 [/CIF]

Sc(TiFe3)2

P3m1

trigonal

Sc(TiFe3)2 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 16-coordinate geometry to three equivalent Sc(4), one Ti(6), three equivalent Fe(1), three equivalent Fe(10), and six equivalent Fe(7) atoms. In the second Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Ti(7), three equivalent Ti(1), three equivalent Fe(11), three equivalent Fe(2), and six equivalent Fe(8) atoms. In the third Sc site, Sc(3) is bonded in a 16-coordinate geometry to one Ti(8), three equivalent Ti(2), three equivalent Fe(12), three equivalent Fe(3), and six equivalent Fe(9) atoms. In the fourth Sc site, Sc(4) is bonded in a 16-coordinate geometry to three equivalent Sc(1), one Ti(3), three equivalent Fe(1), three equivalent Fe(7), and six equivalent Fe(10) atoms. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to three equivalent Sc(2), one Ti(4), three equivalent Fe(2), three equivalent Fe(8), and six equivalent Fe(11) atoms. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to three equivalent Sc(3), one Ti(5), three equivalent Fe(3), three equivalent Fe(9), and six equivalent Fe(12) atoms. In the third Ti site, Ti(3) is bonded in a 16-coordinate geometry to one Sc(4), three equivalent Ti(8), three equivalent Fe(4), three equivalent Fe(9), and six equivalent Fe(10) atoms. In the fourth Ti site, Ti(4) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(6), three equivalent Fe(5), three equivalent Fe(7), and six equivalent Fe(11) atoms. In the fifth Ti site, Ti(5) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(7), three equivalent Fe(6), three equivalent Fe(8), and six equivalent Fe(12) atoms. In the sixth Ti site, Ti(6) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Ti(4), three equivalent Fe(11), three equivalent Fe(5), and six equivalent Fe(7) atoms. In the seventh Ti site, Ti(7) is bonded in a 16-coordinate geometry to one Sc(2), three equivalent Ti(5), three equivalent Fe(12), three equivalent Fe(6), and six equivalent Fe(8) atoms. In the eighth Ti site, Ti(8) is bonded in a 16-coordinate geometry to one Sc(3), three equivalent Ti(3), three equivalent Fe(10), three equivalent Fe(4), and six equivalent Fe(9) atoms. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Sc(1), three equivalent Sc(4), three equivalent Fe(10), and three equivalent Fe(7) atoms to form FeSc6Fe6 cuboctahedra that share corners with six equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, corners with six equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(1)Sc6Fe6 cuboctahedra, a faceface with one Fe(4)Ti6Fe6 cuboctahedra, a faceface with one Fe(5)Ti6Fe6 cuboctahedra, faces with nine equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, and faces with nine equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to three equivalent Sc(2), three equivalent Ti(1), three equivalent Fe(11), and three equivalent Fe(8) atoms to form FeSc3Ti3Fe6 cuboctahedra that share corners with six equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, corners with six equivalent Fe(11)ScTi5Fe6 cuboctahedra, edges with six equivalent Fe(2)Sc3Ti3Fe6 cuboctahedra, a faceface with one Fe(5)Ti6Fe6 cuboctahedra, a faceface with one Fe(6)Ti6Fe6 cuboctahedra, faces with nine equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, and faces with nine equivalent Fe(11)ScTi5Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Sc(3), three equivalent Ti(2), three equivalent Fe(12), and three equivalent Fe(9) atoms to form FeSc3Ti3Fe6 cuboctahedra that share corners with six equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, corners with six equivalent Fe(12)ScTi5Fe6 cuboctahedra, edges with six equivalent Fe(3)Sc3Ti3Fe6 cuboctahedra, a faceface with one Fe(4)Ti6Fe6 cuboctahedra, a faceface with one Fe(6)Ti6Fe6 cuboctahedra, faces with nine equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, and faces with nine equivalent Fe(12)ScTi5Fe6 cuboctahedra. In the fourth Fe site, Fe(4) is bonded to three equivalent Ti(3), three equivalent Ti(8), three equivalent Fe(10), and three equivalent Fe(9) atoms to form FeTi6Fe6 cuboctahedra that share corners with six equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, corners with six equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(4)Ti6Fe6 cuboctahedra, a faceface with one Fe(3)Sc3Ti3Fe6 cuboctahedra, a faceface with one Fe(1)Sc6Fe6 cuboctahedra, faces with nine equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, and faces with nine equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra. In the fifth Fe site, Fe(5) is bonded to three equivalent Ti(4), three equivalent Ti(6), three equivalent Fe(11), and three equivalent Fe(7) atoms to form FeTi6Fe6 cuboctahedra that share corners with six equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, corners with six equivalent Fe(11)ScTi5Fe6 cuboctahedra, edges with six equivalent Fe(5)Ti6Fe6 cuboctahedra, a faceface with one Fe(2)Sc3Ti3Fe6 cuboctahedra, a faceface with one Fe(1)Sc6Fe6 cuboctahedra, faces with nine equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, and faces with nine equivalent Fe(11)ScTi5Fe6 cuboctahedra. In the sixth Fe site, Fe(6) is bonded to three equivalent Ti(5), three equivalent Ti(7), three equivalent Fe(12), and three equivalent Fe(8) atoms to form FeTi6Fe6 cuboctahedra that share corners with six equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, corners with six equivalent Fe(12)ScTi5Fe6 cuboctahedra, edges with six equivalent Fe(6)Ti6Fe6 cuboctahedra, a faceface with one Fe(2)Sc3Ti3Fe6 cuboctahedra, a faceface with one Fe(3)Sc3Ti3Fe6 cuboctahedra, faces with nine equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, and faces with nine equivalent Fe(12)ScTi5Fe6 cuboctahedra. In the seventh Fe site, Fe(7) is bonded to one Sc(4), two equivalent Sc(1), one Ti(4), two equivalent Ti(6), one Fe(1), one Fe(5), and four equivalent Fe(7) atoms to form FeSc3Ti3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Sc6Fe6 cuboctahedra, corners with two equivalent Fe(5)Ti6Fe6 cuboctahedra, corners with four equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, corners with five equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, corners with five equivalent Fe(11)ScTi5Fe6 cuboctahedra, edges with two equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(11)ScTi5Fe6 cuboctahedra, faces with two equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, faces with two equivalent Fe(11)ScTi5Fe6 cuboctahedra, faces with three equivalent Fe(1)Sc6Fe6 cuboctahedra, faces with three equivalent Fe(5)Ti6Fe6 cuboctahedra, and faces with eight equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra. In the eighth Fe site, Fe(8) is bonded to two equivalent Sc(2), one Ti(1), one Ti(5), two equivalent Ti(7), one Fe(2), one Fe(6), and four equivalent Fe(8) atoms to form FeSc2Ti4Fe6 cuboctahedra that share corners with two equivalent Fe(2)Sc3Ti3Fe6 cuboctahedra, corners with two equivalent Fe(6)Ti6Fe6 cuboctahedra, corners with four equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, corners with five equivalent Fe(11)ScTi5Fe6 cuboctahedra, corners with five equivalent Fe(12)ScTi5Fe6 cuboctahedra, edges with two equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(11)ScTi5Fe6 cuboctahedra, edges with two equivalent Fe(12)ScTi5Fe6 cuboctahedra, faces with two equivalent Fe(11)ScTi5Fe6 cuboctahedra, faces with two equivalent Fe(12)ScTi5Fe6 cuboctahedra, faces with three equivalent Fe(2)Sc3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(6)Ti6Fe6 cuboctahedra, and faces with eight equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra. In the ninth Fe site, Fe(9) is bonded to two equivalent Sc(3), one Ti(2), one Ti(3), two equivalent Ti(8), one Fe(3), one Fe(4), and four equivalent Fe(9) atoms to form FeSc2Ti4Fe6 cuboctahedra that share corners with two equivalent Fe(3)Sc3Ti3Fe6 cuboctahedra, corners with two equivalent Fe(4)Ti6Fe6 cuboctahedra, corners with four equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, corners with five equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, corners with five equivalent Fe(12)ScTi5Fe6 cuboctahedra, edges with two equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(12)ScTi5Fe6 cuboctahedra, faces with two equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, faces with two equivalent Fe(12)ScTi5Fe6 cuboctahedra, faces with three equivalent Fe(3)Sc3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(4)Ti6Fe6 cuboctahedra, and faces with eight equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra. In the tenth Fe site, Fe(10) is bonded to one Sc(1), two equivalent Sc(4), one Ti(8), two equivalent Ti(3), one Fe(1), one Fe(4), and four equivalent Fe(10) atoms to form FeSc3Ti3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Sc6Fe6 cuboctahedra, corners with two equivalent Fe(4)Ti6Fe6 cuboctahedra, corners with four equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, corners with five equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, corners with five equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, faces with two equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, faces with two equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(1)Sc6Fe6 cuboctahedra, faces with three equivalent Fe(4)Ti6Fe6 cuboctahedra, and faces with eight equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra. In the eleventh Fe site, Fe(11) is bonded to one Sc(2), one Ti(6), two equivalent Ti(1), two equivalent Ti(4), one Fe(2), one Fe(5), and four equivalent Fe(11) atoms to form FeScTi5Fe6 cuboctahedra that share corners with two equivalent Fe(2)Sc3Ti3Fe6 cuboctahedra, corners with two equivalent Fe(5)Ti6Fe6 cuboctahedra, corners with four equivalent Fe(11)ScTi5Fe6 cuboctahedra, corners with five equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, corners with five equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(11)ScTi5Fe6 cuboctahedra, faces with two equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, faces with two equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(2)Sc3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(5)Ti6Fe6 cuboctahedra, and faces with eight equivalent Fe(11)ScTi5Fe6 cuboctahedra. In the twelfth Fe site, Fe(12) is bonded to one Sc(3), one Ti(7), two equivalent Ti(2), two equivalent Ti(5), one Fe(3), one Fe(6), and four equivalent Fe(12) atoms to form FeScTi5Fe6 cuboctahedra that share corners with two equivalent Fe(3)Sc3Ti3Fe6 cuboctahedra, corners with two equivalent Fe(6)Ti6Fe6 cuboctahedra, corners with four equivalent Fe(12)ScTi5Fe6 cuboctahedra, corners with five equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, corners with five equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(12)ScTi5Fe6 cuboctahedra, faces with two equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, faces with two equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, faces with three equivalent Fe(3)Sc3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(6)Ti6Fe6 cuboctahedra, and faces with eight equivalent Fe(12)ScTi5Fe6 cuboctahedra.

Sc(TiFe3)2 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 16-coordinate geometry to three equivalent Sc(4), one Ti(6), three equivalent Fe(1), three equivalent Fe(10), and six equivalent Fe(7) atoms. All Sc(1)-Sc(4) bond lengths are 2.98 Å. The Sc(1)-Ti(6) bond length is 2.97 Å. All Sc(1)-Fe(1) bond lengths are 2.84 Å. All Sc(1)-Fe(10) bond lengths are 2.93 Å. All Sc(1)-Fe(7) bond lengths are 2.85 Å. In the second Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Ti(7), three equivalent Ti(1), three equivalent Fe(11), three equivalent Fe(2), and six equivalent Fe(8) atoms. The Sc(2)-Ti(7) bond length is 3.00 Å. All Sc(2)-Ti(1) bond lengths are 2.98 Å. All Sc(2)-Fe(11) bond lengths are 2.87 Å. All Sc(2)-Fe(2) bond lengths are 2.84 Å. All Sc(2)-Fe(8) bond lengths are 2.85 Å. In the third Sc site, Sc(3) is bonded in a 16-coordinate geometry to one Ti(8), three equivalent Ti(2), three equivalent Fe(12), three equivalent Fe(3), and six equivalent Fe(9) atoms. The Sc(3)-Ti(8) bond length is 2.99 Å. All Sc(3)-Ti(2) bond lengths are 2.98 Å. All Sc(3)-Fe(12) bond lengths are 2.86 Å. All Sc(3)-Fe(3) bond lengths are 2.84 Å. All Sc(3)-Fe(9) bond lengths are 2.85 Å. In the fourth Sc site, Sc(4) is bonded in a 16-coordinate geometry to three equivalent Sc(1), one Ti(3), three equivalent Fe(1), three equivalent Fe(7), and six equivalent Fe(10) atoms. The Sc(4)-Ti(3) bond length is 2.99 Å. All Sc(4)-Fe(1) bond lengths are 2.84 Å. All Sc(4)-Fe(7) bond lengths are 2.91 Å. All Sc(4)-Fe(10) bond lengths are 2.86 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to three equivalent Sc(2), one Ti(4), three equivalent Fe(2), three equivalent Fe(8), and six equivalent Fe(11) atoms. The Ti(1)-Ti(4) bond length is 2.93 Å. All Ti(1)-Fe(2) bond lengths are 2.84 Å. All Ti(1)-Fe(8) bond lengths are 2.91 Å. All Ti(1)-Fe(11) bond lengths are 2.83 Å. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to three equivalent Sc(3), one Ti(5), three equivalent Fe(3), three equivalent Fe(9), and six equivalent Fe(12) atoms. The Ti(2)-Ti(5) bond length is 2.93 Å. All Ti(2)-Fe(3) bond lengths are 2.84 Å. All Ti(2)-Fe(9) bond lengths are 2.90 Å. All Ti(2)-Fe(12) bond lengths are 2.83 Å. In the third Ti site, Ti(3) is bonded in a 16-coordinate geometry to one Sc(4), three equivalent Ti(8), three equivalent Fe(4), three equivalent Fe(9), and six equivalent Fe(10) atoms. All Ti(3)-Ti(8) bond lengths are 2.95 Å. All Ti(3)-Fe(4) bond lengths are 2.83 Å. All Ti(3)-Fe(9) bond lengths are 2.78 Å. All Ti(3)-Fe(10) bond lengths are 2.82 Å. In the fourth Ti site, Ti(4) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(6), three equivalent Fe(5), three equivalent Fe(7), and six equivalent Fe(11) atoms. All Ti(4)-Ti(6) bond lengths are 2.94 Å. All Ti(4)-Fe(5) bond lengths are 2.83 Å. All Ti(4)-Fe(7) bond lengths are 2.76 Å. All Ti(4)-Fe(11) bond lengths are 2.83 Å. In the fifth Ti site, Ti(5) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(7), three equivalent Fe(6), three equivalent Fe(8), and six equivalent Fe(12) atoms. All Ti(5)-Ti(7) bond lengths are 2.94 Å. All Ti(5)-Fe(6) bond lengths are 2.83 Å. All Ti(5)-Fe(8) bond lengths are 2.78 Å. All Ti(5)-Fe(12) bond lengths are 2.83 Å. In the sixth Ti site, Ti(6) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Ti(4), three equivalent Fe(11), three equivalent Fe(5), and six equivalent Fe(7) atoms. All Ti(6)-Fe(11) bond lengths are 2.76 Å. All Ti(6)-Fe(5) bond lengths are 2.83 Å. All Ti(6)-Fe(7) bond lengths are 2.82 Å. In the seventh Ti site, Ti(7) is bonded in a 16-coordinate geometry to one Sc(2), three equivalent Ti(5), three equivalent Fe(12), three equivalent Fe(6), and six equivalent Fe(8) atoms. All Ti(7)-Fe(12) bond lengths are 2.76 Å. All Ti(7)-Fe(6) bond lengths are 2.83 Å. All Ti(7)-Fe(8) bond lengths are 2.84 Å. In the eighth Ti site, Ti(8) is bonded in a 16-coordinate geometry to one Sc(3), three equivalent Ti(3), three equivalent Fe(10), three equivalent Fe(4), and six equivalent Fe(9) atoms. All Ti(8)-Fe(10) bond lengths are 2.77 Å. All Ti(8)-Fe(4) bond lengths are 2.83 Å. All Ti(8)-Fe(9) bond lengths are 2.83 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Sc(1), three equivalent Sc(4), three equivalent Fe(10), and three equivalent Fe(7) atoms to form FeSc6Fe6 cuboctahedra that share corners with six equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, corners with six equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(1)Sc6Fe6 cuboctahedra, a faceface with one Fe(4)Ti6Fe6 cuboctahedra, a faceface with one Fe(5)Ti6Fe6 cuboctahedra, faces with nine equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, and faces with nine equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra. All Fe(1)-Fe(10) bond lengths are 2.49 Å. All Fe(1)-Fe(7) bond lengths are 2.50 Å. In the second Fe site, Fe(2) is bonded to three equivalent Sc(2), three equivalent Ti(1), three equivalent Fe(11), and three equivalent Fe(8) atoms to form FeSc3Ti3Fe6 cuboctahedra that share corners with six equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, corners with six equivalent Fe(11)ScTi5Fe6 cuboctahedra, edges with six equivalent Fe(2)Sc3Ti3Fe6 cuboctahedra, a faceface with one Fe(5)Ti6Fe6 cuboctahedra, a faceface with one Fe(6)Ti6Fe6 cuboctahedra, faces with nine equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, and faces with nine equivalent Fe(11)ScTi5Fe6 cuboctahedra. All Fe(2)-Fe(11) bond lengths are 2.46 Å. All Fe(2)-Fe(8) bond lengths are 2.48 Å. In the third Fe site, Fe(3) is bonded to three equivalent Sc(3), three equivalent Ti(2), three equivalent Fe(12), and three equivalent Fe(9) atoms to form FeSc3Ti3Fe6 cuboctahedra that share corners with six equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, corners with six equivalent Fe(12)ScTi5Fe6 cuboctahedra, edges with six equivalent Fe(3)Sc3Ti3Fe6 cuboctahedra, a faceface with one Fe(4)Ti6Fe6 cuboctahedra, a faceface with one Fe(6)Ti6Fe6 cuboctahedra, faces with nine equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, and faces with nine equivalent Fe(12)ScTi5Fe6 cuboctahedra. All Fe(3)-Fe(12) bond lengths are 2.46 Å. All Fe(3)-Fe(9) bond lengths are 2.46 Å. In the fourth Fe site, Fe(4) is bonded to three equivalent Ti(3), three equivalent Ti(8), three equivalent Fe(10), and three equivalent Fe(9) atoms to form FeTi6Fe6 cuboctahedra that share corners with six equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, corners with six equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, edges with six equivalent Fe(4)Ti6Fe6 cuboctahedra, a faceface with one Fe(3)Sc3Ti3Fe6 cuboctahedra, a faceface with one Fe(1)Sc6Fe6 cuboctahedra, faces with nine equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, and faces with nine equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra. All Fe(4)-Fe(10) bond lengths are 2.39 Å. All Fe(4)-Fe(9) bond lengths are 2.40 Å. In the fifth Fe site, Fe(5) is bonded to three equivalent Ti(4), three equivalent Ti(6), three equivalent Fe(11), and three equivalent Fe(7) atoms to form FeTi6Fe6 cuboctahedra that share corners with six equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, corners with six equivalent Fe(11)ScTi5Fe6 cuboctahedra, edges with six equivalent Fe(5)Ti6Fe6 cuboctahedra, a faceface with one Fe(2)Sc3Ti3Fe6 cuboctahedra, a faceface with one Fe(1)Sc6Fe6 cuboctahedra, faces with nine equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, and faces with nine equivalent Fe(11)ScTi5Fe6 cuboctahedra. All Fe(5)-Fe(11) bond lengths are 2.40 Å. All Fe(5)-Fe(7) bond lengths are 2.39 Å. In the sixth Fe site, Fe(6) is bonded to three equivalent Ti(5), three equivalent Ti(7), three equivalent Fe(12), and three equivalent Fe(8) atoms to form FeTi6Fe6 cuboctahedra that share corners with six equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, corners with six equivalent Fe(12)ScTi5Fe6 cuboctahedra, edges with six equivalent Fe(6)Ti6Fe6 cuboctahedra, a faceface with one Fe(2)Sc3Ti3Fe6 cuboctahedra, a faceface with one Fe(3)Sc3Ti3Fe6 cuboctahedra, faces with nine equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, and faces with nine equivalent Fe(12)ScTi5Fe6 cuboctahedra. All Fe(6)-Fe(12) bond lengths are 2.41 Å. All Fe(6)-Fe(8) bond lengths are 2.41 Å. In the seventh Fe site, Fe(7) is bonded to one Sc(4), two equivalent Sc(1), one Ti(4), two equivalent Ti(6), one Fe(1), one Fe(5), and four equivalent Fe(7) atoms to form FeSc3Ti3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Sc6Fe6 cuboctahedra, corners with two equivalent Fe(5)Ti6Fe6 cuboctahedra, corners with four equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, corners with five equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, corners with five equivalent Fe(11)ScTi5Fe6 cuboctahedra, edges with two equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(11)ScTi5Fe6 cuboctahedra, faces with two equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, faces with two equivalent Fe(11)ScTi5Fe6 cuboctahedra, faces with three equivalent Fe(1)Sc6Fe6 cuboctahedra, faces with three equivalent Fe(5)Ti6Fe6 cuboctahedra, and faces with eight equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Fe(7)-Fe(7) bond lengths. In the eighth Fe site, Fe(8) is bonded to two equivalent Sc(2), one Ti(1), one Ti(5), two equivalent Ti(7), one Fe(2), one Fe(6), and four equivalent Fe(8) atoms to form FeSc2Ti4Fe6 cuboctahedra that share corners with two equivalent Fe(2)Sc3Ti3Fe6 cuboctahedra, corners with two equivalent Fe(6)Ti6Fe6 cuboctahedra, corners with four equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, corners with five equivalent Fe(11)ScTi5Fe6 cuboctahedra, corners with five equivalent Fe(12)ScTi5Fe6 cuboctahedra, edges with two equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(11)ScTi5Fe6 cuboctahedra, edges with two equivalent Fe(12)ScTi5Fe6 cuboctahedra, faces with two equivalent Fe(11)ScTi5Fe6 cuboctahedra, faces with two equivalent Fe(12)ScTi5Fe6 cuboctahedra, faces with three equivalent Fe(2)Sc3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(6)Ti6Fe6 cuboctahedra, and faces with eight equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.47 Å) Fe(8)-Fe(8) bond lengths. In the ninth Fe site, Fe(9) is bonded to two equivalent Sc(3), one Ti(2), one Ti(3), two equivalent Ti(8), one Fe(3), one Fe(4), and four equivalent Fe(9) atoms to form FeSc2Ti4Fe6 cuboctahedra that share corners with two equivalent Fe(3)Sc3Ti3Fe6 cuboctahedra, corners with two equivalent Fe(4)Ti6Fe6 cuboctahedra, corners with four equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, corners with five equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, corners with five equivalent Fe(12)ScTi5Fe6 cuboctahedra, edges with two equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(12)ScTi5Fe6 cuboctahedra, faces with two equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, faces with two equivalent Fe(12)ScTi5Fe6 cuboctahedra, faces with three equivalent Fe(3)Sc3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(4)Ti6Fe6 cuboctahedra, and faces with eight equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.46 Å) Fe(9)-Fe(9) bond lengths. In the tenth Fe site, Fe(10) is bonded to one Sc(1), two equivalent Sc(4), one Ti(8), two equivalent Ti(3), one Fe(1), one Fe(4), and four equivalent Fe(10) atoms to form FeSc3Ti3Fe6 cuboctahedra that share corners with two equivalent Fe(1)Sc6Fe6 cuboctahedra, corners with two equivalent Fe(4)Ti6Fe6 cuboctahedra, corners with four equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, corners with five equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, corners with five equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, faces with two equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, faces with two equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(1)Sc6Fe6 cuboctahedra, faces with three equivalent Fe(4)Ti6Fe6 cuboctahedra, and faces with eight equivalent Fe(10)Sc3Ti3Fe6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.45 Å) Fe(10)-Fe(10) bond lengths. In the eleventh Fe site, Fe(11) is bonded to one Sc(2), one Ti(6), two equivalent Ti(1), two equivalent Ti(4), one Fe(2), one Fe(5), and four equivalent Fe(11) atoms to form FeScTi5Fe6 cuboctahedra that share corners with two equivalent Fe(2)Sc3Ti3Fe6 cuboctahedra, corners with two equivalent Fe(5)Ti6Fe6 cuboctahedra, corners with four equivalent Fe(11)ScTi5Fe6 cuboctahedra, corners with five equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, corners with five equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, edges with two equivalent Fe(11)ScTi5Fe6 cuboctahedra, faces with two equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, faces with two equivalent Fe(7)Sc3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(2)Sc3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(5)Ti6Fe6 cuboctahedra, and faces with eight equivalent Fe(11)ScTi5Fe6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Fe(11)-Fe(11) bond lengths. In the twelfth Fe site, Fe(12) is bonded to one Sc(3), one Ti(7), two equivalent Ti(2), two equivalent Ti(5), one Fe(3), one Fe(6), and four equivalent Fe(12) atoms to form FeScTi5Fe6 cuboctahedra that share corners with two equivalent Fe(3)Sc3Ti3Fe6 cuboctahedra, corners with two equivalent Fe(6)Ti6Fe6 cuboctahedra, corners with four equivalent Fe(12)ScTi5Fe6 cuboctahedra, corners with five equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, corners with five equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, edges with two equivalent Fe(12)ScTi5Fe6 cuboctahedra, faces with two equivalent Fe(8)Sc2Ti4Fe6 cuboctahedra, faces with two equivalent Fe(9)Sc2Ti4Fe6 cuboctahedra, faces with three equivalent Fe(3)Sc3Ti3Fe6 cuboctahedra, faces with three equivalent Fe(6)Ti6Fe6 cuboctahedra, and faces with eight equivalent Fe(12)ScTi5Fe6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Fe(12)-Fe(12) bond lengths.

[CIF] data_Sc(TiFe3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.836 _cell_length_b 4.836 _cell_length_c 23.758 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(TiFe3)2 _chemical_formula_sum 'Sc4 Ti8 Fe24' _cell_volume 481.121 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.000 0.000 0.811 1.0 Sc Sc1 1 0.000 0.000 0.479 1.0 Sc Sc2 1 0.000 0.000 0.146 1.0 Sc Sc3 1 0.667 0.333 0.855 1.0 Ti Ti4 1 0.667 0.333 0.523 1.0 Ti Ti5 1 0.667 0.333 0.190 1.0 Ti Ti6 1 0.667 0.333 0.981 1.0 Ti Ti7 1 0.667 0.333 0.646 1.0 Ti Ti8 1 0.667 0.333 0.313 1.0 Ti Ti9 1 0.000 0.000 0.685 1.0 Ti Ti10 1 0.000 0.000 0.352 1.0 Ti Ti11 1 0.000 0.000 0.020 1.0 Fe Fe12 1 0.333 0.667 0.833 1.0 Fe Fe13 1 0.333 0.667 0.500 1.0 Fe Fe14 1 0.333 0.667 0.167 1.0 Fe Fe15 1 0.333 0.667 0.001 1.0 Fe Fe16 1 0.333 0.667 0.666 1.0 Fe Fe17 1 0.333 0.667 0.333 1.0 Fe Fe18 1 0.994 0.497 0.747 1.0 Fe Fe19 1 0.992 0.496 0.415 1.0 Fe Fe20 1 0.994 0.497 0.082 1.0 Fe Fe21 1 0.503 0.497 0.747 1.0 Fe Fe22 1 0.504 0.496 0.415 1.0 Fe Fe23 1 0.503 0.497 0.082 1.0 Fe Fe24 1 0.503 0.006 0.747 1.0 Fe Fe25 1 0.504 0.008 0.415 1.0 Fe Fe26 1 0.503 0.006 0.082 1.0 Fe Fe27 1 0.672 0.836 0.919 1.0 Fe Fe28 1 0.672 0.836 0.585 1.0 Fe Fe29 1 0.672 0.836 0.252 1.0 Fe Fe30 1 0.164 0.836 0.919 1.0 Fe Fe31 1 0.164 0.836 0.585 1.0 Fe Fe32 1 0.164 0.836 0.252 1.0 Fe Fe33 1 0.164 0.328 0.919 1.0 Fe Fe34 1 0.164 0.328 0.585 1.0 Fe Fe35 1 0.164 0.328 0.252 1.0 [/CIF]

MgVFe(P2O7)2

P1

triclinic

MgVFe(P2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(14), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form distorted MgO6 pentagonal pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, an edgeedge with one V(1)O6 octahedra, an edgeedge with one P(1)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. V(1) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and an edgeedge with one Mg(1)O6 pentagonal pyramid. Fe(1) is bonded to one O(10), one O(11), one O(13), one O(3), and one O(9) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Mg(1)O6 pentagonal pyramids, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, and an edgeedge with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 44°. In the second P site, P(2) is bonded to one O(14), one O(2), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mg(1)O6 pentagonal pyramid, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 26°. In the third P site, P(3) is bonded to one O(1), one O(13), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, a cornercorner with one Mg(1)O6 pentagonal pyramid, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-44°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, a cornercorner with one Mg(1)O6 pentagonal pyramid, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-46°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one P(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(2) atom.

MgVFe(P2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(14), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form distorted MgO6 pentagonal pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, an edgeedge with one V(1)O6 octahedra, an edgeedge with one P(1)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The Mg(1)-O(14) bond length is 2.02 Å. The Mg(1)-O(2) bond length is 2.12 Å. The Mg(1)-O(3) bond length is 2.31 Å. The Mg(1)-O(5) bond length is 2.09 Å. The Mg(1)-O(7) bond length is 2.27 Å. The Mg(1)-O(9) bond length is 2.26 Å. V(1) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and an edgeedge with one Mg(1)O6 pentagonal pyramid. The V(1)-O(1) bond length is 2.02 Å. The V(1)-O(12) bond length is 2.01 Å. The V(1)-O(2) bond length is 2.12 Å. The V(1)-O(4) bond length is 2.05 Å. The V(1)-O(5) bond length is 2.09 Å. The V(1)-O(6) bond length is 1.99 Å. Fe(1) is bonded to one O(10), one O(11), one O(13), one O(3), and one O(9) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Mg(1)O6 pentagonal pyramids, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Fe(1)-O(10) bond length is 1.92 Å. The Fe(1)-O(11) bond length is 1.94 Å. The Fe(1)-O(13) bond length is 1.93 Å. The Fe(1)-O(3) bond length is 2.08 Å. The Fe(1)-O(9) bond length is 2.04 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, and an edgeedge with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 44°. The P(1)-O(10) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.50 Å. The P(1)-O(7) bond length is 1.65 Å. In the second P site, P(2) is bonded to one O(14), one O(2), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mg(1)O6 pentagonal pyramid, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 26°. The P(2)-O(14) bond length is 1.50 Å. The P(2)-O(2) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.60 Å. The P(2)-O(9) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(1), one O(13), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, a cornercorner with one Mg(1)O6 pentagonal pyramid, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-44°. The P(3)-O(1) bond length is 1.52 Å. The P(3)-O(13) bond length is 1.52 Å. The P(3)-O(6) bond length is 1.52 Å. The P(3)-O(7) bond length is 1.67 Å. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, a cornercorner with one Mg(1)O6 pentagonal pyramid, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-46°. The P(4)-O(11) bond length is 1.53 Å. The P(4)-O(12) bond length is 1.51 Å. The P(4)-O(5) bond length is 1.55 Å. The P(4)-O(8) bond length is 1.61 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one P(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(2) atom.

[CIF] data_MgVFe(P2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.999 _cell_length_b 8.212 _cell_length_c 7.242 _cell_angle_alpha 85.256 _cell_angle_beta 114.499 _cell_angle_gamma 92.568 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgVFe(P2O7)2 _chemical_formula_sum 'Mg1 V1 Fe1 P4 O14' _cell_volume 269.617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.499 0.872 0.803 1.0 V V1 1 0.227 0.491 0.725 1.0 Fe Fe2 1 0.765 0.036 0.306 1.0 P P3 1 0.400 0.182 0.532 1.0 P P4 1 0.211 0.786 0.055 1.0 P P5 1 0.824 0.275 0.934 1.0 P P6 1 0.603 0.683 0.480 1.0 O O7 1 0.082 0.321 0.881 1.0 O O8 1 0.229 0.698 0.881 1.0 O O9 1 0.203 0.026 0.513 1.0 O O10 1 0.252 0.341 0.520 1.0 O O11 1 0.442 0.677 0.622 1.0 O O12 1 0.629 0.418 0.914 1.0 O O13 1 0.630 0.138 0.770 1.0 O O14 1 0.350 0.664 0.255 1.0 O O15 1 0.420 0.937 0.074 1.0 O O16 1 0.575 0.187 0.401 1.0 O O17 1 0.738 0.854 0.487 1.0 O O18 1 0.819 0.547 0.522 1.0 O O19 1 0.907 0.172 0.135 1.0 O O20 1 0.904 0.827 0.023 1.0 [/CIF]

MnAs2O6

P-31m

trigonal

MnAs2O6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31m space group. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with twelve equivalent As(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. As(1) is bonded to six equivalent O(1) atoms to form AsO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and edges with three equivalent As(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. O(1) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent As(1) atoms.

MnAs2O6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31m space group. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with twelve equivalent As(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Mn(1)-O(1) bond lengths are 2.21 Å. As(1) is bonded to six equivalent O(1) atoms to form AsO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and edges with three equivalent As(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As(1)-O(1) bond lengths are 1.84 Å. O(1) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent As(1) atoms.

[CIF] data_Mn(AsO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.682 _cell_length_b 4.813 _cell_length_c 4.813 _cell_angle_alpha 120.003 _cell_angle_beta 89.982 _cell_angle_gamma 90.002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn(AsO3)2 _chemical_formula_sum 'Mn1 As2 O6' _cell_volume 93.914 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.500 0.667 0.333 1.0 As As1 1 0.500 0.333 0.667 1.0 Mn Mn2 1 1.000 0.000 0.000 1.0 O O3 1 0.718 1.000 0.368 1.0 O O4 1 0.718 0.632 0.632 1.0 O O5 1 0.718 0.368 1.000 1.0 O O6 1 0.282 0.368 0.368 1.0 O O7 1 0.282 0.632 0.000 1.0 O O8 1 0.282 0.000 0.632 1.0 [/CIF]

CaWO4

Cmce

orthorhombic

CaWO4 crystallizes in the orthorhombic Cmce space group. Ca(1) is bonded in a 11-coordinate geometry to two equivalent O(3), two equivalent O(4), three equivalent O(1), and four equivalent O(2) atoms. W(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1) and two equivalent W(1) atoms to form a mixture of distorted edge and corner-sharing OCa3W2 trigonal bipyramids. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to four equivalent Ca(1) and one W(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent W(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one W(1) atom.

CaWO4 crystallizes in the orthorhombic Cmce space group. Ca(1) is bonded in a 11-coordinate geometry to two equivalent O(3), two equivalent O(4), three equivalent O(1), and four equivalent O(2) atoms. Both Ca(1)-O(3) bond lengths are 2.69 Å. Both Ca(1)-O(4) bond lengths are 2.40 Å. There is one shorter (2.57 Å) and two longer (2.69 Å) Ca(1)-O(1) bond lengths. There are two shorter (2.40 Å) and two longer (3.02 Å) Ca(1)-O(2) bond lengths. W(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. The W(1)-O(2) bond length is 1.85 Å. The W(1)-O(4) bond length is 1.86 Å. Both W(1)-O(1) bond lengths are 2.10 Å. Both W(1)-O(3) bond lengths are 2.03 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1) and two equivalent W(1) atoms to form a mixture of distorted edge and corner-sharing OCa3W2 trigonal bipyramids. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to four equivalent Ca(1) and one W(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent W(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one W(1) atom.

[CIF] data_CaWO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.791 _cell_length_b 7.791 _cell_length_c 5.362 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.190 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaWO4 _chemical_formula_sum 'Ca4 W4 O16' _cell_volume 281.350 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.588 0.912 0.750 1.0 Ca Ca1 1 0.912 0.588 0.250 1.0 Ca Ca2 1 0.412 0.088 0.250 1.0 Ca Ca3 1 0.088 0.412 0.750 1.0 W W4 1 0.409 0.591 0.208 1.0 W W5 1 0.591 0.409 0.792 1.0 W W6 1 0.091 0.909 0.708 1.0 W W7 1 0.909 0.091 0.292 1.0 O O8 1 0.397 0.103 0.750 1.0 O O9 1 0.103 0.397 0.250 1.0 O O10 1 0.603 0.897 0.250 1.0 O O11 1 0.897 0.603 0.750 1.0 O O12 1 0.199 0.801 0.498 1.0 O O13 1 0.801 0.199 0.502 1.0 O O14 1 0.301 0.699 0.998 1.0 O O15 1 0.699 0.301 0.002 1.0 O O16 1 0.150 0.150 0.500 1.0 O O17 1 0.650 0.650 0.000 1.0 O O18 1 0.850 0.850 0.500 1.0 O O19 1 0.350 0.350 0.000 1.0 O O20 1 0.092 0.908 0.055 1.0 O O21 1 0.908 0.092 0.945 1.0 O O22 1 0.408 0.592 0.555 1.0 O O23 1 0.592 0.408 0.445 1.0 [/CIF]

Ca11(N5Te)2

P4_2/mnm

tetragonal

Ca11(N5Te)2 is Krennerite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(4) and four equivalent N(1) atoms to form edge-sharing CaN6 octahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), two equivalent N(2), and two equivalent N(4) atoms. In the third Ca site, Ca(3) is bonded in a distorted bent 120 degrees geometry to two equivalent N(2), two equivalent N(3), and two equivalent Te(1) atoms. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to three equivalent N(2) atoms. There are four inequivalent N sites. In the first N site, N(3) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one N(1) atom. In the second N site, N(4) is bonded to one Ca(1), four equivalent Ca(2), and one Te(1) atom to form NCa5Te octahedra that share a cornercorner with one N(4)Ca5Te octahedra, corners with four equivalent N(2)Ca6 octahedra, edges with two equivalent N(4)Ca5Te octahedra, edges with two equivalent N(2)Ca6 octahedra, and edges with four equivalent N(1)Ca4N trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-10°. In the third N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom to form distorted NCa4N trigonal bipyramids that share corners with four equivalent N(2)Ca6 octahedra, corners with four equivalent N(1)Ca4N trigonal bipyramids, edges with four equivalent N(4)Ca5Te octahedra, and an edgeedge with one N(1)Ca4N trigonal bipyramid. The corner-sharing octahedral tilt angles are 70°. In the fourth N site, N(2) is bonded to one Ca(3), two equivalent Ca(2), and three equivalent Ca(4) atoms to form distorted NCa6 octahedra that share corners with two equivalent N(4)Ca5Te octahedra, corners with five equivalent N(2)Ca6 octahedra, corners with two equivalent N(1)Ca4N trigonal bipyramids, an edgeedge with one N(4)Ca5Te octahedra, and edges with two equivalent N(2)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 10-52°. Te(1) is bonded in a distorted single-bond geometry to two equivalent Ca(3) and one N(4) atom.

Ca11(N5Te)2 is Krennerite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(4) and four equivalent N(1) atoms to form edge-sharing CaN6 octahedra. Both Ca(1)-N(4) bond lengths are 2.28 Å. All Ca(1)-N(1) bond lengths are 2.43 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), two equivalent N(2), and two equivalent N(4) atoms. The Ca(2)-N(1) bond length is 2.48 Å. The Ca(2)-N(3) bond length is 2.58 Å. Both Ca(2)-N(2) bond lengths are 2.62 Å. Both Ca(2)-N(4) bond lengths are 2.73 Å. In the third Ca site, Ca(3) is bonded in a distorted bent 120 degrees geometry to two equivalent N(2), two equivalent N(3), and two equivalent Te(1) atoms. Both Ca(3)-N(2) bond lengths are 3.05 Å. Both Ca(3)-N(3) bond lengths are 2.27 Å. Both Ca(3)-Te(1) bond lengths are 2.98 Å. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to three equivalent N(2) atoms. There are two shorter (2.43 Å) and one longer (2.51 Å) Ca(4)-N(2) bond length. There are four inequivalent N sites. In the first N site, N(3) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one N(1) atom. The N(3)-N(1) bond length is 1.28 Å. In the second N site, N(4) is bonded to one Ca(1), four equivalent Ca(2), and one Te(1) atom to form NCa5Te octahedra that share a cornercorner with one N(4)Ca5Te octahedra, corners with four equivalent N(2)Ca6 octahedra, edges with two equivalent N(4)Ca5Te octahedra, edges with two equivalent N(2)Ca6 octahedra, and edges with four equivalent N(1)Ca4N trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-10°. The N(4)-Te(1) bond length is 2.02 Å. In the third N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom to form distorted NCa4N trigonal bipyramids that share corners with four equivalent N(2)Ca6 octahedra, corners with four equivalent N(1)Ca4N trigonal bipyramids, edges with four equivalent N(4)Ca5Te octahedra, and an edgeedge with one N(1)Ca4N trigonal bipyramid. The corner-sharing octahedral tilt angles are 70°. In the fourth N site, N(2) is bonded to one Ca(3), two equivalent Ca(2), and three equivalent Ca(4) atoms to form distorted NCa6 octahedra that share corners with two equivalent N(4)Ca5Te octahedra, corners with five equivalent N(2)Ca6 octahedra, corners with two equivalent N(1)Ca4N trigonal bipyramids, an edgeedge with one N(4)Ca5Te octahedra, and edges with two equivalent N(2)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 10-52°. Te(1) is bonded in a distorted single-bond geometry to two equivalent Ca(3) and one N(4) atom.

[CIF] data_Ca11(TeN5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.084 _cell_length_b 15.084 _cell_length_c 3.785 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca11(TeN5)2 _chemical_formula_sum 'Ca22 Te4 N20' _cell_volume 861.120 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.500 0.500 0.500 1.0 Ca Ca1 1 0.000 0.000 0.000 1.0 Ca Ca2 1 0.978 0.793 0.500 1.0 Ca Ca3 1 0.022 0.207 0.500 1.0 Ca Ca4 1 0.522 0.293 0.000 1.0 Ca Ca5 1 0.478 0.707 0.000 1.0 Ca Ca6 1 0.793 0.978 0.500 1.0 Ca Ca7 1 0.207 0.022 0.500 1.0 Ca Ca8 1 0.293 0.522 0.000 1.0 Ca Ca9 1 0.707 0.478 0.000 1.0 Ca Ca10 1 0.690 0.690 0.500 1.0 Ca Ca11 1 0.310 0.310 0.500 1.0 Ca Ca12 1 0.810 0.190 0.000 1.0 Ca Ca13 1 0.190 0.810 0.000 1.0 Ca Ca14 1 0.388 0.899 0.500 1.0 Ca Ca15 1 0.612 0.101 0.500 1.0 Ca Ca16 1 0.112 0.399 0.000 1.0 Ca Ca17 1 0.888 0.601 0.000 1.0 Ca Ca18 1 0.899 0.388 0.500 1.0 Ca Ca19 1 0.101 0.612 0.500 1.0 Ca Ca20 1 0.399 0.112 0.000 1.0 Ca Ca21 1 0.601 0.888 0.000 1.0 Te Te22 1 0.298 0.702 0.500 1.0 Te Te23 1 0.702 0.298 0.500 1.0 Te Te24 1 0.202 0.202 0.000 1.0 Te Te25 1 0.798 0.798 0.000 1.0 N N26 1 0.071 0.929 0.500 1.0 N N27 1 0.929 0.071 0.500 1.0 N N28 1 0.429 0.429 0.000 1.0 N N29 1 0.571 0.571 0.000 1.0 N N30 1 0.469 0.185 0.500 1.0 N N31 1 0.531 0.815 0.500 1.0 N N32 1 0.031 0.685 0.000 1.0 N N33 1 0.969 0.315 0.000 1.0 N N34 1 0.185 0.469 0.500 1.0 N N35 1 0.815 0.531 0.500 1.0 N N36 1 0.685 0.031 0.000 1.0 N N37 1 0.315 0.969 0.000 1.0 N N38 1 0.869 0.131 0.500 1.0 N N39 1 0.131 0.869 0.500 1.0 N N40 1 0.631 0.631 0.000 1.0 N N41 1 0.369 0.369 0.000 1.0 N N42 1 0.607 0.393 0.500 1.0 N N43 1 0.393 0.607 0.500 1.0 N N44 1 0.893 0.893 0.000 1.0 N N45 1 0.107 0.107 0.000 1.0 [/CIF]

MgCr2(FeO3)2

R-3

trigonal

MgCr2(FeO3)2 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with six equivalent Cr(1)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. Fe(1) is bonded to six equivalent O(1) atoms to form distorted FeO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with nine equivalent Cr(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, a faceface with one Mg(1)O6 octahedra, and a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. O(1) is bonded to one Mg(1), two equivalent Cr(1), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OMgCr2Fe2 trigonal bipyramids.

MgCr2(FeO3)2 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with six equivalent Cr(1)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Mg(1)-O(1) bond lengths are 2.07 Å. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are three shorter (2.03 Å) and three longer (2.09 Å) Cr(1)-O(1) bond lengths. Fe(1) is bonded to six equivalent O(1) atoms to form distorted FeO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with nine equivalent Cr(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, a faceface with one Mg(1)O6 octahedra, and a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are three shorter (2.13 Å) and three longer (2.25 Å) Fe(1)-O(1) bond lengths. O(1) is bonded to one Mg(1), two equivalent Cr(1), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OMgCr2Fe2 trigonal bipyramids.

[CIF] data_MgCr2(FeO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.176 _cell_length_b 5.176 _cell_length_c 5.865 _cell_angle_alpha 63.797 _cell_angle_beta 63.804 _cell_angle_gamma 60.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCr2(FeO3)2 _chemical_formula_sum 'Mg1 Cr2 Fe2 O6' _cell_volume 117.058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.000 0.000 1.0 Cr Cr1 1 0.345 0.345 0.966 1.0 Cr Cr2 1 0.655 0.655 0.034 1.0 Fe Fe3 1 0.169 0.169 0.494 1.0 Fe Fe4 1 0.831 0.831 0.506 1.0 O O5 1 0.945 0.252 0.223 1.0 O O6 1 0.252 0.580 0.223 1.0 O O7 1 0.580 0.945 0.223 1.0 O O8 1 0.055 0.748 0.777 1.0 O O9 1 0.748 0.420 0.777 1.0 O O10 1 0.420 0.055 0.777 1.0 [/CIF]

Li2MnP2O7

P1

triclinic

Li2MnP2O7 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(15), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent Li(6)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(6), and one O(8) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent Li(5)O4 trigonal pyramids. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(17), and one O(19) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent Li(8)O4 trigonal pyramids. In the fourth Li site, Li(4) is bonded to one O(11), one O(18), one O(20), and one O(9) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent Li(7)O4 trigonal pyramids. In the fifth Li site, Li(5) is bonded to one O(21), one O(23), one O(6), and one O(8) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. In the sixth Li site, Li(6) is bonded to one O(22), one O(24), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. In the seventh Li site, Li(7) is bonded to one O(11), one O(25), one O(27), and one O(9) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent Li(4)O4 trigonal pyramids. In the eighth Li site, Li(8) is bonded to one O(10), one O(12), one O(26), and one O(28) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent Li(3)O4 trigonal pyramids. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to one O(14), one O(16), one O(26), and one O(28) atom. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to one O(18), one O(20), one O(22), and one O(24) atom. In the third Mn site, Mn(3) is bonded in a square co-planar geometry to one O(13), one O(15), one O(25), and one O(27) atom. In the fourth Mn site, Mn(4) is bonded in a square co-planar geometry to one O(17), one O(19), one O(21), and one O(23) atom. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(17), one O(28), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, a cornercorner with one Li(6)O4 trigonal pyramid, and a cornercorner with one Li(8)O4 trigonal pyramid. In the second P site, P(2) is bonded to one O(18), one O(2), one O(27), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, a cornercorner with one Li(4)O4 trigonal pyramid, a cornercorner with one Li(5)O4 trigonal pyramid, and a cornercorner with one Li(7)O4 trigonal pyramid. In the third P site, P(3) is bonded to one O(19), one O(26), one O(3), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one P(7)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, a cornercorner with one Li(6)O4 trigonal pyramid, and a cornercorner with one Li(8)O4 trigonal pyramid. In the fourth P site, P(4) is bonded to one O(20), one O(25), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one P(8)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, a cornercorner with one Li(4)O4 trigonal pyramid, a cornercorner with one Li(5)O4 trigonal pyramid, and a cornercorner with one Li(7)O4 trigonal pyramid. In the fifth P site, P(5) is bonded to one O(1), one O(11), one O(14), and one O(21) atom to form PO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, a cornercorner with one Li(4)O4 trigonal pyramid, a cornercorner with one Li(5)O4 trigonal pyramid, and a cornercorner with one Li(7)O4 trigonal pyramid. In the sixth P site, P(6) is bonded to one O(12), one O(13), one O(2), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, a cornercorner with one Li(6)O4 trigonal pyramid, and a cornercorner with one Li(8)O4 trigonal pyramid. In the seventh P site, P(7) is bonded to one O(16), one O(23), one O(3), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, a cornercorner with one Li(4)O4 trigonal pyramid, a cornercorner with one Li(5)O4 trigonal pyramid, and a cornercorner with one Li(7)O4 trigonal pyramid. In the eighth P site, P(8) is bonded to one O(10), one O(15), one O(24), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, a cornercorner with one Li(6)O4 trigonal pyramid, and a cornercorner with one Li(8)O4 trigonal pyramid. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(5) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(4) and one P(8) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(6), and one P(3) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(5), and one P(4) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(6), and one P(1) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(5), and one P(2) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Li(4), one Li(7), and one P(7) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Li(3), one Li(8), and one P(8) atom. In the eleventh O site, O(11) is bonded in a trigonal non-coplanar geometry to one Li(4), one Li(7), and one P(5) atom. In the twelfth O site, O(12) is bonded in a trigonal non-coplanar geometry to one Li(3), one Li(8), and one P(6) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one P(6) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one P(8) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(4), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(4), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(5), one Mn(4), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(6), one Mn(2), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(5), one Mn(4), and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(6), one Mn(2), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Li(7), one Mn(3), and one P(4) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(8), one Mn(1), and one P(3) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(7), one Mn(3), and one P(2) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(8), one Mn(1), and one P(1) atom.

Li2MnP2O7 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(15), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent Li(6)O4 trigonal pyramids. The Li(1)-O(13) bond length is 2.09 Å. The Li(1)-O(15) bond length is 2.10 Å. The Li(1)-O(5) bond length is 2.05 Å. The Li(1)-O(7) bond length is 2.05 Å. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(6), and one O(8) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent Li(5)O4 trigonal pyramids. The Li(2)-O(14) bond length is 2.10 Å. The Li(2)-O(16) bond length is 2.09 Å. The Li(2)-O(6) bond length is 2.05 Å. The Li(2)-O(8) bond length is 2.05 Å. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(17), and one O(19) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent Li(8)O4 trigonal pyramids. The Li(3)-O(10) bond length is 2.05 Å. The Li(3)-O(12) bond length is 2.05 Å. The Li(3)-O(17) bond length is 2.09 Å. The Li(3)-O(19) bond length is 2.10 Å. In the fourth Li site, Li(4) is bonded to one O(11), one O(18), one O(20), and one O(9) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent Li(7)O4 trigonal pyramids. The Li(4)-O(11) bond length is 2.05 Å. The Li(4)-O(18) bond length is 2.10 Å. The Li(4)-O(20) bond length is 2.09 Å. The Li(4)-O(9) bond length is 2.05 Å. In the fifth Li site, Li(5) is bonded to one O(21), one O(23), one O(6), and one O(8) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. The Li(5)-O(21) bond length is 2.09 Å. The Li(5)-O(23) bond length is 2.10 Å. The Li(5)-O(6) bond length is 2.06 Å. The Li(5)-O(8) bond length is 2.05 Å. In the sixth Li site, Li(6) is bonded to one O(22), one O(24), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The Li(6)-O(22) bond length is 2.10 Å. The Li(6)-O(24) bond length is 2.09 Å. The Li(6)-O(5) bond length is 2.05 Å. The Li(6)-O(7) bond length is 2.06 Å. In the seventh Li site, Li(7) is bonded to one O(11), one O(25), one O(27), and one O(9) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent Li(4)O4 trigonal pyramids. The Li(7)-O(11) bond length is 2.05 Å. The Li(7)-O(25) bond length is 2.10 Å. The Li(7)-O(27) bond length is 2.09 Å. The Li(7)-O(9) bond length is 2.06 Å. In the eighth Li site, Li(8) is bonded to one O(10), one O(12), one O(26), and one O(28) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent Li(3)O4 trigonal pyramids. The Li(8)-O(10) bond length is 2.05 Å. The Li(8)-O(12) bond length is 2.06 Å. The Li(8)-O(26) bond length is 2.09 Å. The Li(8)-O(28) bond length is 2.10 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to one O(14), one O(16), one O(26), and one O(28) atom. The Mn(1)-O(14) bond length is 2.07 Å. The Mn(1)-O(16) bond length is 2.07 Å. The Mn(1)-O(26) bond length is 2.07 Å. The Mn(1)-O(28) bond length is 2.07 Å. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to one O(18), one O(20), one O(22), and one O(24) atom. The Mn(2)-O(18) bond length is 2.07 Å. The Mn(2)-O(20) bond length is 2.07 Å. The Mn(2)-O(22) bond length is 2.07 Å. The Mn(2)-O(24) bond length is 2.07 Å. In the third Mn site, Mn(3) is bonded in a square co-planar geometry to one O(13), one O(15), one O(25), and one O(27) atom. The Mn(3)-O(13) bond length is 2.07 Å. The Mn(3)-O(15) bond length is 2.07 Å. The Mn(3)-O(25) bond length is 2.07 Å. The Mn(3)-O(27) bond length is 2.07 Å. In the fourth Mn site, Mn(4) is bonded in a square co-planar geometry to one O(17), one O(19), one O(21), and one O(23) atom. The Mn(4)-O(17) bond length is 2.07 Å. The Mn(4)-O(19) bond length is 2.07 Å. The Mn(4)-O(21) bond length is 2.07 Å. The Mn(4)-O(23) bond length is 2.07 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(17), one O(28), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, a cornercorner with one Li(6)O4 trigonal pyramid, and a cornercorner with one Li(8)O4 trigonal pyramid. The P(1)-O(1) bond length is 1.64 Å. The P(1)-O(17) bond length is 1.55 Å. The P(1)-O(28) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(18), one O(2), one O(27), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, a cornercorner with one Li(4)O4 trigonal pyramid, a cornercorner with one Li(5)O4 trigonal pyramid, and a cornercorner with one Li(7)O4 trigonal pyramid. The P(2)-O(18) bond length is 1.55 Å. The P(2)-O(2) bond length is 1.64 Å. The P(2)-O(27) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(19), one O(26), one O(3), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one P(7)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, a cornercorner with one Li(6)O4 trigonal pyramid, and a cornercorner with one Li(8)O4 trigonal pyramid. The P(3)-O(19) bond length is 1.55 Å. The P(3)-O(26) bond length is 1.55 Å. The P(3)-O(3) bond length is 1.63 Å. The P(3)-O(5) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(20), one O(25), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one P(8)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, a cornercorner with one Li(4)O4 trigonal pyramid, a cornercorner with one Li(5)O4 trigonal pyramid, and a cornercorner with one Li(7)O4 trigonal pyramid. The P(4)-O(20) bond length is 1.55 Å. The P(4)-O(25) bond length is 1.55 Å. The P(4)-O(4) bond length is 1.63 Å. The P(4)-O(6) bond length is 1.51 Å. In the fifth P site, P(5) is bonded to one O(1), one O(11), one O(14), and one O(21) atom to form PO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, a cornercorner with one Li(4)O4 trigonal pyramid, a cornercorner with one Li(5)O4 trigonal pyramid, and a cornercorner with one Li(7)O4 trigonal pyramid. The P(5)-O(1) bond length is 1.63 Å. The P(5)-O(11) bond length is 1.51 Å. The P(5)-O(14) bond length is 1.55 Å. The P(5)-O(21) bond length is 1.55 Å. In the sixth P site, P(6) is bonded to one O(12), one O(13), one O(2), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, a cornercorner with one Li(6)O4 trigonal pyramid, and a cornercorner with one Li(8)O4 trigonal pyramid. The P(6)-O(12) bond length is 1.51 Å. The P(6)-O(13) bond length is 1.55 Å. The P(6)-O(2) bond length is 1.64 Å. The P(6)-O(22) bond length is 1.55 Å. In the seventh P site, P(7) is bonded to one O(16), one O(23), one O(3), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, a cornercorner with one Li(4)O4 trigonal pyramid, a cornercorner with one Li(5)O4 trigonal pyramid, and a cornercorner with one Li(7)O4 trigonal pyramid. The P(7)-O(16) bond length is 1.55 Å. The P(7)-O(23) bond length is 1.55 Å. The P(7)-O(3) bond length is 1.63 Å. The P(7)-O(9) bond length is 1.51 Å. In the eighth P site, P(8) is bonded to one O(10), one O(15), one O(24), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, a cornercorner with one Li(6)O4 trigonal pyramid, and a cornercorner with one Li(8)O4 trigonal pyramid. The P(8)-O(10) bond length is 1.51 Å. The P(8)-O(15) bond length is 1.55 Å. The P(8)-O(24) bond length is 1.55 Å. The P(8)-O(4) bond length is 1.63 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(5) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(4) and one P(8) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(6), and one P(3) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(5), and one P(4) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(6), and one P(1) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(5), and one P(2) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Li(4), one Li(7), and one P(7) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Li(3), one Li(8), and one P(8) atom. In the eleventh O site, O(11) is bonded in a trigonal non-coplanar geometry to one Li(4), one Li(7), and one P(5) atom. In the twelfth O site, O(12) is bonded in a trigonal non-coplanar geometry to one Li(3), one Li(8), and one P(6) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one P(6) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one P(8) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(4), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(4), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(5), one Mn(4), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(6), one Mn(2), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(5), one Mn(4), and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(6), one Mn(2), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Li(7), one Mn(3), and one P(4) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(8), one Mn(1), and one P(3) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(7), one Mn(3), and one P(2) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(8), one Mn(1), and one P(1) atom.

[CIF] data_Li2MnP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.816 _cell_length_b 7.252 _cell_length_c 8.216 _cell_angle_alpha 116.187 _cell_angle_beta 114.504 _cell_angle_gamma 90.005 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnP2O7 _chemical_formula_sum 'Li4 Mn2 P4 O14' _cell_volume 323.181 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.765 0.765 0.530 1.0 Li Li1 1 0.235 0.736 0.470 1.0 Li Li2 1 0.765 0.265 0.529 1.0 Li Li3 1 0.236 0.236 0.471 1.0 Mn Mn4 1 0.002 0.998 0.000 1.0 Mn Mn5 1 0.999 0.499 1.000 1.0 O O6 1 0.574 0.750 1.000 1.0 O O7 1 0.425 0.250 1.000 1.0 O O8 1 0.673 0.443 0.383 1.0 O O9 1 0.710 0.942 0.383 1.0 O O10 1 0.289 0.058 0.616 1.0 O O11 1 0.327 0.559 0.616 1.0 O O12 1 0.694 0.809 0.768 1.0 O O13 1 0.074 0.958 0.767 1.0 O O14 1 0.926 0.691 0.233 1.0 O O15 1 0.306 0.542 0.233 1.0 O O16 1 0.693 0.458 0.767 1.0 O O17 1 0.073 0.308 0.767 1.0 O O18 1 0.307 0.192 0.234 1.0 O O19 1 0.927 0.041 0.233 1.0 P P20 1 0.792 0.862 0.224 1.0 P P21 1 0.432 0.363 0.225 1.0 P P22 1 0.568 0.638 0.776 1.0 P P23 1 0.208 0.138 0.776 1.0 [/CIF]

Ta6Bi2O19

P6_3/mcm

hexagonal

Ta6Bi2O19 crystallizes in the hexagonal P6_3/mcm space group. Ta(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. Bi(1) is bonded to six equivalent O(1) atoms to form distorted edge-sharing BiO6 octahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ta(1) atoms. In the second O site, O(1) is bonded in a trigonal planar geometry to one Ta(1) and two equivalent Bi(1) atoms. In the third O site, O(4) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the fourth O site, O(2) is bonded in a trigonal planar geometry to three equivalent Ta(1) atoms.

Ta6Bi2O19 crystallizes in the hexagonal P6_3/mcm space group. Ta(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. The Ta(1)-O(1) bond length is 2.05 Å. The Ta(1)-O(4) bond length is 1.93 Å. Both Ta(1)-O(2) bond lengths are 2.06 Å. Both Ta(1)-O(3) bond lengths are 1.99 Å. Bi(1) is bonded to six equivalent O(1) atoms to form distorted edge-sharing BiO6 octahedra. All Bi(1)-O(1) bond lengths are 2.28 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ta(1) atoms. In the second O site, O(1) is bonded in a trigonal planar geometry to one Ta(1) and two equivalent Bi(1) atoms. In the third O site, O(4) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the fourth O site, O(2) is bonded in a trigonal planar geometry to three equivalent Ta(1) atoms.

[CIF] data_Ta6Bi2O19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.341 _cell_length_b 6.341 _cell_length_c 20.588 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta6Bi2O19 _chemical_formula_sum 'Ta12 Bi4 O38' _cell_volume 716.787 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.354 0.000 0.657 1.0 Ta Ta1 1 0.646 0.000 0.343 1.0 Ta Ta2 1 0.000 0.354 0.657 1.0 Ta Ta3 1 0.646 0.000 0.157 1.0 Ta Ta4 1 0.000 0.354 0.843 1.0 Ta Ta5 1 0.000 0.646 0.343 1.0 Ta Ta6 1 0.354 0.000 0.843 1.0 Ta Ta7 1 0.000 0.646 0.157 1.0 Ta Ta8 1 0.646 0.646 0.657 1.0 Ta Ta9 1 0.354 0.354 0.343 1.0 Ta Ta10 1 0.354 0.354 0.157 1.0 Ta Ta11 1 0.646 0.646 0.843 1.0 Bi Bi12 1 0.333 0.667 0.500 1.0 Bi Bi13 1 0.667 0.333 0.500 1.0 Bi Bi14 1 0.667 0.333 0.000 1.0 Bi Bi15 1 0.333 0.667 0.000 1.0 O O16 1 0.400 0.000 0.558 1.0 O O17 1 0.600 0.000 0.442 1.0 O O18 1 0.000 0.400 0.558 1.0 O O19 1 0.600 0.000 0.058 1.0 O O20 1 0.000 0.400 0.942 1.0 O O21 1 0.000 0.600 0.442 1.0 O O22 1 0.400 0.000 0.942 1.0 O O23 1 0.000 0.600 0.058 1.0 O O24 1 0.600 0.600 0.558 1.0 O O25 1 0.400 0.400 0.442 1.0 O O26 1 0.400 0.400 0.058 1.0 O O27 1 0.600 0.600 0.942 1.0 O O28 1 0.333 0.667 0.650 1.0 O O29 1 0.667 0.333 0.350 1.0 O O30 1 0.667 0.333 0.150 1.0 O O31 1 0.667 0.333 0.850 1.0 O O32 1 0.333 0.667 0.850 1.0 O O33 1 0.333 0.667 0.150 1.0 O O34 1 0.333 0.667 0.350 1.0 O O35 1 0.667 0.333 0.650 1.0 O O36 1 0.241 0.000 0.155 1.0 O O37 1 0.759 0.000 0.845 1.0 O O38 1 0.000 0.241 0.155 1.0 O O39 1 0.759 0.000 0.655 1.0 O O40 1 0.000 0.241 0.345 1.0 O O41 1 0.000 0.759 0.845 1.0 O O42 1 0.241 0.000 0.345 1.0 O O43 1 0.000 0.759 0.655 1.0 O O44 1 0.759 0.759 0.155 1.0 O O45 1 0.241 0.241 0.845 1.0 O O46 1 0.241 0.241 0.655 1.0 O O47 1 0.759 0.759 0.345 1.0 O O48 1 0.395 0.000 0.750 1.0 O O49 1 0.605 0.000 0.250 1.0 O O50 1 0.000 0.395 0.750 1.0 O O51 1 0.000 0.605 0.250 1.0 O O52 1 0.605 0.605 0.750 1.0 O O53 1 0.395 0.395 0.250 1.0 [/CIF]

MgHo

Pm-3m

cubic

MgHo is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Ho(1) atoms. Ho(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.

MgHo is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Ho(1) atoms. All Mg(1)-Ho(1) bond lengths are 3.27 Å. Ho(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.

[CIF] data_HoMg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.773 _cell_length_b 3.773 _cell_length_c 3.773 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoMg _chemical_formula_sum 'Ho1 Mg1' _cell_volume 53.700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.500 0.500 0.500 1.0 Mg Mg1 1 0.000 0.000 0.000 1.0 [/CIF]

NaMg14Cr

P-6m2

hexagonal

NaMg14Cr crystallizes in the hexagonal P-6m2 space group. Na(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form NaMg12 cuboctahedra that share corners with six equivalent Na(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with six equivalent Mg(1)Na2Mg10 cuboctahedra; edges with twelve Mg(3,3)NaMg10Cr cuboctahedra; faces with two equivalent Cr(1)Mg12 cuboctahedra; faces with six equivalent Mg(4)Mg12 cuboctahedra; faces with six equivalent Mg(1)Na2Mg10 cuboctahedra; and faces with six Mg(3,3)NaMg10Cr cuboctahedra. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Na(1); two equivalent Mg(4); four equivalent Mg(1); and four Mg(3,3) atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent Cr(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Na2Mg10 cuboctahedra; corners with eight equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with two equivalent Na(1)Mg12 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(1)Na2Mg10 cuboctahedra; edges with eight Mg(3,3)NaMg10Cr cuboctahedra; faces with two equivalent Na(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg10Cr2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with four equivalent Mg(1)Na2Mg10 cuboctahedra; and faces with ten Mg(3,3)NaMg10Cr cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent Cr(1) atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent Na(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Cr2 cuboctahedra; corners with eight equivalent Mg(1)Na2Mg10 cuboctahedra; edges with two equivalent Cr(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)NaMg10Cr cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Na2Mg10 cuboctahedra; faces with two equivalent Cr(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Mg10Cr2 cuboctahedra; and faces with ten Mg(3,3)NaMg10Cr cuboctahedra. In the third Mg site, Mg(3) is bonded to one Na(1); two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); and one Cr(1) atom to form distorted MgNaMg10Cr cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)NaMg10Cr cuboctahedra; edges with two equivalent Na(1)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Cr(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with four equivalent Mg(1)Na2Mg10 cuboctahedra; edges with four Mg(3,3)NaMg10Cr cuboctahedra; a faceface with one Na(1)Mg12 cuboctahedra; a faceface with one Cr(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Cr2 cuboctahedra; faces with five equivalent Mg(1)Na2Mg10 cuboctahedra; and faces with six Mg(3,3)NaMg10Cr cuboctahedra. In the fourth Mg site, Mg(3) is bonded to one Na(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), and one Cr(1) atom to form distorted MgNaMg10Cr cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)NaMg10Cr cuboctahedra; edges with two equivalent Na(1)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Cr(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with four equivalent Mg(1)Na2Mg10 cuboctahedra; edges with four equivalent Mg(3)NaMg10Cr cuboctahedra; a faceface with one Na(1)Mg12 cuboctahedra; a faceface with one Cr(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Cr2 cuboctahedra; faces with five equivalent Mg(1)Na2Mg10 cuboctahedra; and faces with six Mg(3,3)NaMg10Cr cuboctahedra. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three equivalent Mg(2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve Mg(3,3)NaMg10Cr cuboctahedra; edges with six equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with six equivalent Mg(1)Na2Mg10 cuboctahedra; edges with six Mg(3,3)NaMg10Cr cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Na(1)Mg12 cuboctahedra; faces with three equivalent Mg(2)Mg10Cr2 cuboctahedra; faces with three equivalent Mg(1)Na2Mg10 cuboctahedra; faces with three equivalent Cr(1)Mg12 cuboctahedra; and faces with six Mg(3,3)NaMg10Cr cuboctahedra. Cr(1) is bonded to six equivalent Mg(2) and six Mg(3,3) atoms to form CrMg12 cuboctahedra that share corners with six equivalent Cr(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Na2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with twelve Mg(3,3)NaMg10Cr cuboctahedra; faces with two equivalent Na(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Cr2 cuboctahedra; faces with six equivalent Mg(4)Mg12 cuboctahedra; and faces with six Mg(3,3)NaMg10Cr cuboctahedra.

NaMg14Cr crystallizes in the hexagonal P-6m2 space group. Na(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form NaMg12 cuboctahedra that share corners with six equivalent Na(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with six equivalent Mg(1)Na2Mg10 cuboctahedra; edges with twelve Mg(3,3)NaMg10Cr cuboctahedra; faces with two equivalent Cr(1)Mg12 cuboctahedra; faces with six equivalent Mg(4)Mg12 cuboctahedra; faces with six equivalent Mg(1)Na2Mg10 cuboctahedra; and faces with six Mg(3,3)NaMg10Cr cuboctahedra. All Na(1)-Mg(1) bond lengths are 3.20 Å. All Na(1)-Mg(3,3) bond lengths are 3.20 Å. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Na(1); two equivalent Mg(4); four equivalent Mg(1); and four Mg(3,3) atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent Cr(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Na2Mg10 cuboctahedra; corners with eight equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with two equivalent Na(1)Mg12 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(1)Na2Mg10 cuboctahedra; edges with eight Mg(3,3)NaMg10Cr cuboctahedra; faces with two equivalent Na(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg10Cr2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with four equivalent Mg(1)Na2Mg10 cuboctahedra; and faces with ten Mg(3,3)NaMg10Cr cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.14 Å. There are two shorter (3.18 Å) and two longer (3.22 Å) Mg(1)-Mg(1) bond lengths. All Mg(1)-Mg(3,3) bond lengths are 3.20 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent Cr(1) atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent Na(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Cr2 cuboctahedra; corners with eight equivalent Mg(1)Na2Mg10 cuboctahedra; edges with two equivalent Cr(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)NaMg10Cr cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Na2Mg10 cuboctahedra; faces with two equivalent Cr(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Mg10Cr2 cuboctahedra; and faces with ten Mg(3,3)NaMg10Cr cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.18 Å. There are two shorter (3.19 Å) and two longer (3.22 Å) Mg(2)-Mg(2) bond lengths. All Mg(2)-Mg(3,3) bond lengths are 3.10 Å. Both Mg(2)-Cr(1) bond lengths are 3.20 Å. In the third Mg site, Mg(3) is bonded to one Na(1); two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); and one Cr(1) atom to form distorted MgNaMg10Cr cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)NaMg10Cr cuboctahedra; edges with two equivalent Na(1)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Cr(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with four equivalent Mg(1)Na2Mg10 cuboctahedra; edges with four Mg(3,3)NaMg10Cr cuboctahedra; a faceface with one Na(1)Mg12 cuboctahedra; a faceface with one Cr(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Cr2 cuboctahedra; faces with five equivalent Mg(1)Na2Mg10 cuboctahedra; and faces with six Mg(3,3)NaMg10Cr cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.21 Å. There are two shorter (3.19 Å) and two longer (3.22 Å) Mg(3)-Mg(3,3) bond lengths. The Mg(3)-Cr(1) bond length is 3.10 Å. In the fourth Mg site, Mg(3) is bonded to one Na(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), and one Cr(1) atom to form distorted MgNaMg10Cr cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)NaMg10Cr cuboctahedra; edges with two equivalent Na(1)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Cr(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with four equivalent Mg(1)Na2Mg10 cuboctahedra; edges with four equivalent Mg(3)NaMg10Cr cuboctahedra; a faceface with one Na(1)Mg12 cuboctahedra; a faceface with one Cr(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Cr2 cuboctahedra; faces with five equivalent Mg(1)Na2Mg10 cuboctahedra; and faces with six Mg(3,3)NaMg10Cr cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.21 Å. The Mg(3)-Cr(1) bond length is 3.10 Å. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three equivalent Mg(2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve Mg(3,3)NaMg10Cr cuboctahedra; edges with six equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with six equivalent Mg(1)Na2Mg10 cuboctahedra; edges with six Mg(3,3)NaMg10Cr cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Na(1)Mg12 cuboctahedra; faces with three equivalent Mg(2)Mg10Cr2 cuboctahedra; faces with three equivalent Mg(1)Na2Mg10 cuboctahedra; faces with three equivalent Cr(1)Mg12 cuboctahedra; and faces with six Mg(3,3)NaMg10Cr cuboctahedra. Cr(1) is bonded to six equivalent Mg(2) and six Mg(3,3) atoms to form CrMg12 cuboctahedra that share corners with six equivalent Cr(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Na2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Cr2 cuboctahedra; edges with twelve Mg(3,3)NaMg10Cr cuboctahedra; faces with two equivalent Na(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Cr2 cuboctahedra; faces with six equivalent Mg(4)Mg12 cuboctahedra; and faces with six Mg(3,3)NaMg10Cr cuboctahedra.

[CIF] data_NaMg14Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.409 _cell_length_b 6.409 _cell_length_c 10.216 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMg14Cr _chemical_formula_sum 'Na1 Mg14 Cr1' _cell_volume 363.455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.167 0.333 0.125 1.0 Mg Mg1 1 0.169 0.834 0.125 1.0 Mg Mg2 1 0.168 0.834 0.625 1.0 Mg Mg3 1 0.666 0.331 0.125 1.0 Mg Mg4 1 0.666 0.332 0.625 1.0 Mg Mg5 1 0.666 0.834 0.125 1.0 Mg Mg6 1 0.666 0.834 0.625 1.0 Mg Mg7 1 0.333 0.167 0.381 1.0 Mg Mg8 1 0.333 0.167 0.869 1.0 Mg Mg9 1 0.333 0.665 0.381 1.0 Mg Mg10 1 0.333 0.665 0.869 1.0 Mg Mg11 1 0.835 0.167 0.381 1.0 Mg Mg12 1 0.835 0.167 0.869 1.0 Mg Mg13 1 0.833 0.667 0.372 1.0 Mg Mg14 1 0.833 0.667 0.878 1.0 Cr Cr15 1 0.167 0.333 0.625 1.0 [/CIF]

NdAgSi2

Cmcm

orthorhombic

NdAgSi2 crystallizes in the orthorhombic Cmcm space group. Nd(1) is bonded in a 14-coordinate geometry to four equivalent Ag(1), four equivalent Si(2), and six equivalent Si(1) atoms. Ag(1) is bonded to four equivalent Nd(1), four equivalent Ag(1), and four equivalent Si(2) atoms to form a mixture of distorted face and corner-sharing AgNd4Si4Ag4 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1), one Si(2), and two equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Nd(1), four equivalent Ag(1), and one Si(1) atom.

NdAgSi2 crystallizes in the orthorhombic Cmcm space group. Nd(1) is bonded in a 14-coordinate geometry to four equivalent Ag(1), four equivalent Si(2), and six equivalent Si(1) atoms. There are two shorter (3.39 Å) and two longer (3.44 Å) Nd(1)-Ag(1) bond lengths. All Nd(1)-Si(2) bond lengths are 3.22 Å. There are two shorter (3.10 Å) and four longer (3.20 Å) Nd(1)-Si(1) bond lengths. Ag(1) is bonded to four equivalent Nd(1), four equivalent Ag(1), and four equivalent Si(2) atoms to form a mixture of distorted face and corner-sharing AgNd4Si4Ag4 cuboctahedra. All Ag(1)-Ag(1) bond lengths are 3.00 Å. There are two shorter (2.58 Å) and two longer (2.61 Å) Ag(1)-Si(2) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1), one Si(2), and two equivalent Si(1) atoms. The Si(1)-Si(2) bond length is 2.32 Å. Both Si(1)-Si(1) bond lengths are 2.40 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Nd(1), four equivalent Ag(1), and one Si(1) atom.

[CIF] data_NdSi2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.246 _cell_length_b 4.227 _cell_length_c 9.004 _cell_angle_alpha 90.000 _cell_angle_beta 103.625 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdSi2Ag _chemical_formula_sum 'Nd2 Si4 Ag2' _cell_volume 157.064 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.597 0.250 0.194 1.0 Nd Nd1 1 0.403 0.750 0.806 1.0 Si Si2 1 0.968 0.250 0.935 1.0 Si Si3 1 0.032 0.750 0.065 1.0 Si Si4 1 0.835 0.250 0.671 1.0 Si Si5 1 0.165 0.750 0.329 1.0 Ag Ag6 1 0.252 0.250 0.504 1.0 Ag Ag7 1 0.748 0.750 0.496 1.0 [/CIF]

CaCu3(GeO3)4

Im-3

cubic

CaCu3(GeO3)4 crystallizes in the cubic Im-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with eight equivalent Ge(1)O6 octahedra. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Ge(1) is bonded to six equivalent O(1) atoms to form GeO6 octahedra that share corners with six equivalent Ge(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), and two equivalent Ge(1) atoms.

CaCu3(GeO3)4 crystallizes in the cubic Im-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with eight equivalent Ge(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.58 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.98 Å. Ge(1) is bonded to six equivalent O(1) atoms to form GeO6 octahedra that share corners with six equivalent Ge(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. All Ge(1)-O(1) bond lengths are 1.93 Å. O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), and two equivalent Ge(1) atoms.

[CIF] data_CaCu3(GeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.343 _cell_length_b 6.343 _cell_length_c 6.343 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCu3(GeO3)4 _chemical_formula_sum 'Ca1 Cu3 Ge4 O12' _cell_volume 196.488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.000 0.000 0.000 1.0 Cu Cu1 1 0.500 0.000 0.500 1.0 Cu Cu2 1 0.500 0.500 0.000 1.0 Cu Cu3 1 0.000 0.500 0.500 1.0 Ge Ge4 1 0.500 0.500 0.500 1.0 Ge Ge5 1 0.500 0.000 0.000 1.0 Ge Ge6 1 0.000 0.500 0.000 1.0 Ge Ge7 1 0.000 0.000 0.500 1.0 O O8 1 0.301 0.118 0.817 1.0 O O9 1 0.699 0.882 0.183 1.0 O O10 1 0.699 0.516 0.817 1.0 O O11 1 0.484 0.183 0.301 1.0 O O12 1 0.183 0.301 0.484 1.0 O O13 1 0.817 0.301 0.118 1.0 O O14 1 0.882 0.183 0.699 1.0 O O15 1 0.817 0.699 0.516 1.0 O O16 1 0.301 0.484 0.183 1.0 O O17 1 0.516 0.817 0.699 1.0 O O18 1 0.183 0.699 0.882 1.0 O O19 1 0.118 0.817 0.301 1.0 [/CIF]

Mg14CoBiO16

Pmmm

orthorhombic

Mg14CoBiO16 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two O(2,2); two equivalent O(7); and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra; corners with two equivalent Mg(2)O6 octahedra; corners with two equivalent Bi(1)O6 octahedra; edges with four equivalent Mg(4)O6 octahedra; edges with four Mg(6,6)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(4)O6 octahedra; corners with four equivalent Mg(3)O6 octahedra; edges with two equivalent Mg(5)O6 octahedra; edges with two Mg(6,6)O6 octahedra; edges with two equivalent Co(1)O6 octahedra; edges with two equivalent Bi(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth Mg site, Mg(4) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth Mg site, Mg(5) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O6 octahedra, corners with four equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth Mg site, Mg(6) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra; corners with four Mg(6,6)O6 octahedra; edges with two equivalent Mg(2)O6 octahedra; edges with two equivalent Mg(3)O6 octahedra; edges with two equivalent Mg(4)O6 octahedra; edges with two equivalent Bi(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the seventh Mg site, Mg(6) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra; corners with four Mg(6,6)O6 octahedra; edges with two equivalent Mg(2)O6 octahedra; edges with two equivalent Mg(3)O6 octahedra; edges with two equivalent Mg(4)O6 octahedra; edges with two equivalent Bi(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth Mg site, Mg(7) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(7)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one Mg(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Bi(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, and edges with two equivalent Mg(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. Co(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two O(2,2); two equivalent O(5); and two equivalent O(8) atoms to form BiO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra; corners with two equivalent Co(1)O6 octahedra; corners with two equivalent Bi(1)O6 octahedra; edges with four equivalent Mg(3)O6 octahedra; edges with four Mg(6,6)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(5), two equivalent Mg(7), and one Co(1) atom to form OMg5Co octahedra that share corners with two equivalent O(2)Mg5Bi octahedra, corners with four equivalent O(1)Mg5Co octahedra, edges with two equivalent O(4)Mg4Co2 octahedra, edges with two equivalent O(8)Mg4CoBi octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), two equivalent Mg(7), and one Bi(1) atom to form OMg5Bi octahedra that share corners with two equivalent O(1)Mg5Co octahedra; corners with four O(2,2)Mg5Bi octahedra; edges with two equivalent O(5)Mg4Bi2 octahedra; edges with two equivalent O(8)Mg4CoBi octahedra; edges with two equivalent O(7)Mg6 octahedra; edges with two equivalent O(9)Mg6 octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), two equivalent Mg(7), and one Bi(1) atom to form OMg5Bi octahedra that share corners with two equivalent O(1)Mg5Co octahedra; corners with four O(2,2)Mg5Bi octahedra; edges with two equivalent O(5)Mg4Bi2 octahedra; edges with two equivalent O(8)Mg4CoBi octahedra; edges with two equivalent O(7)Mg6 octahedra; edges with two equivalent O(9)Mg6 octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(3) is bonded to one Mg(3), one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(5)Mg4Bi2 octahedra, an edgeedge with one O(4)Mg4Co2 octahedra, an edgeedge with one O(6)Mg6 octahedra, an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(8)Mg4CoBi octahedra, edges with two equivalent O(2)Mg5Bi octahedra, edges with two equivalent O(1)Mg5Co octahedra, and edges with two equivalent O(9)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fifth O site, O(4) is bonded to two equivalent Mg(3), two equivalent Mg(5), and two equivalent Co(1) atoms to form OMg4Co2 octahedra that share corners with two equivalent O(5)Mg4Bi2 octahedra, corners with two equivalent O(4)Mg4Co2 octahedra, corners with two equivalent O(6)Mg6 octahedra, edges with four equivalent O(8)Mg4CoBi octahedra, edges with four equivalent O(1)Mg5Co octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(5) is bonded to two equivalent Mg(3); two Mg(6,6); and two equivalent Bi(1) atoms to form OMg4Bi2 octahedra that share corners with two equivalent O(5)Mg4Bi2 octahedra; corners with two equivalent O(4)Mg4Co2 octahedra; corners with two equivalent O(7)Mg6 octahedra; edges with four equivalent O(8)Mg4CoBi octahedra; edges with four O(2,2)Mg5Bi octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(6) is bonded to two equivalent Mg(1), two equivalent Mg(4), and two equivalent Mg(5) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Mg4Co2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(1)Mg5Co octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(7) is bonded to two equivalent Mg(2); two equivalent Mg(4); and two Mg(6,6) atoms to form OMg6 octahedra that share corners with two equivalent O(5)Mg4Bi2 octahedra; corners with two equivalent O(6)Mg6 octahedra; corners with two equivalent O(7)Mg6 octahedra; edges with four O(2,2)Mg5Bi octahedra; edges with four equivalent O(3)Mg6 octahedra; and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the ninth O site, O(8) is bonded to two equivalent Mg(3), two equivalent Mg(7), one Co(1), and one Bi(1) atom to form OMg4CoBi octahedra that share corners with two equivalent O(9)Mg6 octahedra; corners with four equivalent O(8)Mg4CoBi octahedra; edges with two equivalent O(5)Mg4Bi2 octahedra; edges with two equivalent O(4)Mg4Co2 octahedra; edges with two O(2,2)Mg5Bi octahedra; edges with two equivalent O(1)Mg5Co octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the tenth O site, O(9) is bonded to one Mg(1), one Mg(2), two equivalent Mg(4), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with two equivalent O(8)Mg4CoBi octahedra; corners with four equivalent O(9)Mg6 octahedra; edges with two O(2,2)Mg5Bi octahedra; edges with two equivalent O(1)Mg5Co octahedra; edges with two equivalent O(6)Mg6 octahedra; edges with two equivalent O(7)Mg6 octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.

Mg14CoBiO16 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.02 Å. Both Mg(1)-O(6) bond lengths are 2.19 Å. Both Mg(1)-O(9) bond lengths are 2.18 Å. In the second Mg site, Mg(2) is bonded to two O(2,2); two equivalent O(7); and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra; corners with two equivalent Mg(2)O6 octahedra; corners with two equivalent Bi(1)O6 octahedra; edges with four equivalent Mg(4)O6 octahedra; edges with four Mg(6,6)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2,2) bond lengths are 2.01 Å. Both Mg(2)-O(7) bond lengths are 2.19 Å. Both Mg(2)-O(9) bond lengths are 2.18 Å. In the third Mg site, Mg(3) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(4)O6 octahedra; corners with four equivalent Mg(3)O6 octahedra; edges with two equivalent Mg(5)O6 octahedra; edges with two Mg(6,6)O6 octahedra; edges with two equivalent Co(1)O6 octahedra; edges with two equivalent Bi(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. The Mg(3)-O(4) bond length is 2.00 Å. The Mg(3)-O(5) bond length is 2.36 Å. Both Mg(3)-O(3) bond lengths are 2.17 Å. Both Mg(3)-O(8) bond lengths are 2.19 Å. In the fourth Mg site, Mg(4) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. The Mg(4)-O(6) bond length is 2.14 Å. The Mg(4)-O(7) bond length is 2.22 Å. Both Mg(4)-O(3) bond lengths are 2.19 Å. Both Mg(4)-O(9) bond lengths are 2.19 Å. In the fifth Mg site, Mg(5) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O6 octahedra, corners with four equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Mg(5)-O(4) bond length is 2.15 Å. The Mg(5)-O(6) bond length is 2.20 Å. Both Mg(5)-O(1) bond lengths are 2.20 Å. Both Mg(5)-O(3) bond lengths are 2.19 Å. In the sixth Mg site, Mg(6) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra; corners with four Mg(6,6)O6 octahedra; edges with two equivalent Mg(2)O6 octahedra; edges with two equivalent Mg(3)O6 octahedra; edges with two equivalent Mg(4)O6 octahedra; edges with two equivalent Bi(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. The Mg(6)-O(5) bond length is 2.30 Å. The Mg(6)-O(7) bond length is 2.05 Å. Both Mg(6)-O(2) bond lengths are 2.19 Å. Both Mg(6)-O(3) bond lengths are 2.17 Å. In the seventh Mg site, Mg(6) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra; corners with four Mg(6,6)O6 octahedra; edges with two equivalent Mg(2)O6 octahedra; edges with two equivalent Mg(3)O6 octahedra; edges with two equivalent Mg(4)O6 octahedra; edges with two equivalent Bi(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. The Mg(6)-O(5) bond length is 2.30 Å. The Mg(6)-O(7) bond length is 2.05 Å. Both Mg(6)-O(2) bond lengths are 2.19 Å. Both Mg(6)-O(3) bond lengths are 2.17 Å. In the eighth Mg site, Mg(7) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(7)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one Mg(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Bi(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, and edges with two equivalent Mg(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. The Mg(7)-O(1) bond length is 2.07 Å. The Mg(7)-O(2) bond length is 2.30 Å. The Mg(7)-O(8) bond length is 2.21 Å. The Mg(7)-O(9) bond length is 2.14 Å. Both Mg(7)-O(3) bond lengths are 2.20 Å. Co(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Co(1)-O(1) bond lengths are 2.32 Å. Both Co(1)-O(4) bond lengths are 2.19 Å. Both Co(1)-O(8) bond lengths are 2.09 Å. Bi(1) is bonded to two O(2,2); two equivalent O(5); and two equivalent O(8) atoms to form BiO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra; corners with two equivalent Co(1)O6 octahedra; corners with two equivalent Bi(1)O6 octahedra; edges with four equivalent Mg(3)O6 octahedra; edges with four Mg(6,6)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Bi(1)-O(2,2) bond lengths are 2.33 Å. Both Bi(1)-O(5) bond lengths are 2.19 Å. Both Bi(1)-O(8) bond lengths are 2.27 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(5), two equivalent Mg(7), and one Co(1) atom to form OMg5Co octahedra that share corners with two equivalent O(2)Mg5Bi octahedra, corners with four equivalent O(1)Mg5Co octahedra, edges with two equivalent O(4)Mg4Co2 octahedra, edges with two equivalent O(8)Mg4CoBi octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), two equivalent Mg(7), and one Bi(1) atom to form OMg5Bi octahedra that share corners with two equivalent O(1)Mg5Co octahedra; corners with four O(2,2)Mg5Bi octahedra; edges with two equivalent O(5)Mg4Bi2 octahedra; edges with two equivalent O(8)Mg4CoBi octahedra; edges with two equivalent O(7)Mg6 octahedra; edges with two equivalent O(9)Mg6 octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), two equivalent Mg(7), and one Bi(1) atom to form OMg5Bi octahedra that share corners with two equivalent O(1)Mg5Co octahedra; corners with four O(2,2)Mg5Bi octahedra; edges with two equivalent O(5)Mg4Bi2 octahedra; edges with two equivalent O(8)Mg4CoBi octahedra; edges with two equivalent O(7)Mg6 octahedra; edges with two equivalent O(9)Mg6 octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Both O(2)-Mg(7) bond lengths are 2.30 Å. In the fourth O site, O(3) is bonded to one Mg(3), one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(5)Mg4Bi2 octahedra, an edgeedge with one O(4)Mg4Co2 octahedra, an edgeedge with one O(6)Mg6 octahedra, an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(8)Mg4CoBi octahedra, edges with two equivalent O(2)Mg5Bi octahedra, edges with two equivalent O(1)Mg5Co octahedra, and edges with two equivalent O(9)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fifth O site, O(4) is bonded to two equivalent Mg(3), two equivalent Mg(5), and two equivalent Co(1) atoms to form OMg4Co2 octahedra that share corners with two equivalent O(5)Mg4Bi2 octahedra, corners with two equivalent O(4)Mg4Co2 octahedra, corners with two equivalent O(6)Mg6 octahedra, edges with four equivalent O(8)Mg4CoBi octahedra, edges with four equivalent O(1)Mg5Co octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(5) is bonded to two equivalent Mg(3); two Mg(6,6); and two equivalent Bi(1) atoms to form OMg4Bi2 octahedra that share corners with two equivalent O(5)Mg4Bi2 octahedra; corners with two equivalent O(4)Mg4Co2 octahedra; corners with two equivalent O(7)Mg6 octahedra; edges with four equivalent O(8)Mg4CoBi octahedra; edges with four O(2,2)Mg5Bi octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(6) is bonded to two equivalent Mg(1), two equivalent Mg(4), and two equivalent Mg(5) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Mg4Co2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(1)Mg5Co octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(7) is bonded to two equivalent Mg(2); two equivalent Mg(4); and two Mg(6,6) atoms to form OMg6 octahedra that share corners with two equivalent O(5)Mg4Bi2 octahedra; corners with two equivalent O(6)Mg6 octahedra; corners with two equivalent O(7)Mg6 octahedra; edges with four O(2,2)Mg5Bi octahedra; edges with four equivalent O(3)Mg6 octahedra; and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the ninth O site, O(8) is bonded to two equivalent Mg(3), two equivalent Mg(7), one Co(1), and one Bi(1) atom to form OMg4CoBi octahedra that share corners with two equivalent O(9)Mg6 octahedra; corners with four equivalent O(8)Mg4CoBi octahedra; edges with two equivalent O(5)Mg4Bi2 octahedra; edges with two equivalent O(4)Mg4Co2 octahedra; edges with two O(2,2)Mg5Bi octahedra; edges with two equivalent O(1)Mg5Co octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the tenth O site, O(9) is bonded to one Mg(1), one Mg(2), two equivalent Mg(4), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with two equivalent O(8)Mg4CoBi octahedra; corners with four equivalent O(9)Mg6 octahedra; edges with two O(2,2)Mg5Bi octahedra; edges with two equivalent O(1)Mg5Co octahedra; edges with two equivalent O(6)Mg6 octahedra; edges with two equivalent O(7)Mg6 octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.

[CIF] data_Mg14CoBiO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.694 _cell_length_b 8.719 _cell_length_c 4.382 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14CoBiO16 _chemical_formula_sum 'Mg14 Co1 Bi1 O16' _cell_volume 332.178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.000 0.000 1.0 Mg Mg1 1 0.500 0.500 0.000 1.0 Mg Mg2 1 0.000 0.229 0.500 1.0 Mg Mg3 1 0.000 0.771 0.500 1.0 Mg Mg4 1 0.500 0.245 0.500 1.0 Mg Mg5 1 0.500 0.755 0.500 1.0 Mg Mg6 1 0.247 0.000 0.500 1.0 Mg Mg7 1 0.264 0.500 0.500 1.0 Mg Mg8 1 0.753 0.000 0.500 1.0 Mg Mg9 1 0.736 0.500 0.500 1.0 Mg Mg10 1 0.254 0.237 0.000 1.0 Mg Mg11 1 0.254 0.763 0.000 1.0 Mg Mg12 1 0.746 0.237 0.000 1.0 Mg Mg13 1 0.746 0.763 0.000 1.0 Co Co14 1 0.000 0.000 0.000 1.0 Bi Bi15 1 0.000 0.500 0.000 1.0 O O16 1 0.267 0.000 0.000 1.0 O O17 1 0.268 0.500 0.000 1.0 O O18 1 0.733 0.000 0.000 1.0 O O19 1 0.732 0.500 0.000 1.0 O O20 1 0.249 0.251 0.500 1.0 O O21 1 0.249 0.749 0.500 1.0 O O22 1 0.751 0.251 0.500 1.0 O O23 1 0.751 0.749 0.500 1.0 O O24 1 0.000 0.000 0.500 1.0 O O25 1 0.000 0.500 0.500 1.0 O O26 1 0.500 0.000 0.500 1.0 O O27 1 0.500 0.500 0.500 1.0 O O28 1 0.000 0.240 0.000 1.0 O O29 1 0.000 0.760 0.000 1.0 O O30 1 0.500 0.250 0.000 1.0 O O31 1 0.500 0.750 0.000 1.0 [/CIF]

ZrP

Fm-3m

cubic

ZrP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Zr(1) is bonded to six equivalent P(1) atoms to form a mixture of corner and edge-sharing ZrP6 octahedra. The corner-sharing octahedra are not tilted. P(1) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing PZr6 octahedra. The corner-sharing octahedra are not tilted.

ZrP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Zr(1) is bonded to six equivalent P(1) atoms to form a mixture of corner and edge-sharing ZrP6 octahedra. The corner-sharing octahedra are not tilted. All Zr(1)-P(1) bond lengths are 2.65 Å. P(1) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing PZr6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_ZrP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.742 _cell_length_b 3.742 _cell_length_c 3.742 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrP _chemical_formula_sum 'Zr1 P1' _cell_volume 37.045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.500 0.500 0.500 1.0 P P1 1 0.000 0.000 0.000 1.0 [/CIF]

Mn3(PO7)2

P2_1

monoclinic

Mn3(PO7)2 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(7), and one O(8) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Mn(3) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Mn(3) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Mn(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Mn(3) atom.

Mn3(PO7)2 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Mn(2)O6 octahedra. The Mn(1)-O(1) bond length is 1.93 Å. The Mn(1)-O(10) bond length is 1.89 Å. The Mn(1)-O(2) bond length is 1.94 Å. The Mn(1)-O(3) bond length is 2.05 Å. The Mn(1)-O(4) bond length is 2.03 Å. The Mn(1)-O(9) bond length is 1.89 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. The Mn(2)-O(10) bond length is 1.89 Å. The Mn(2)-O(3) bond length is 2.09 Å. The Mn(2)-O(4) bond length is 2.07 Å. The Mn(2)-O(5) bond length is 1.96 Å. The Mn(2)-O(6) bond length is 1.95 Å. The Mn(2)-O(9) bond length is 1.89 Å. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(7), and one O(8) atom. The Mn(3)-O(11) bond length is 2.24 Å. The Mn(3)-O(12) bond length is 1.61 Å. The Mn(3)-O(13) bond length is 1.71 Å. The Mn(3)-O(14) bond length is 1.74 Å. The Mn(3)-O(7) bond length is 1.97 Å. The Mn(3)-O(8) bond length is 2.00 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.60 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.61 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.52 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Mn(3) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Mn(3) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Mn(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Mn(3) atom.

[CIF] data_Mn3(PO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.129 _cell_length_b 5.246 _cell_length_c 5.279 _cell_angle_alpha 70.109 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3(PO7)2 _chemical_formula_sum 'Mn6 P4 O28' _cell_volume 498.226 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.501 0.227 0.574 1.0 Mn Mn1 1 0.001 0.773 0.426 1.0 Mn Mn2 1 0.502 0.728 0.074 1.0 Mn Mn3 1 0.002 0.272 0.926 1.0 Mn Mn4 1 0.756 0.530 0.540 1.0 Mn Mn5 1 0.256 0.470 0.460 1.0 P P6 1 0.600 0.707 0.554 1.0 P P7 1 0.100 0.293 0.446 1.0 P P8 1 0.404 0.745 0.596 1.0 P P9 1 0.904 0.255 0.404 1.0 O O10 1 0.579 0.405 0.682 1.0 O O11 1 0.079 0.595 0.318 1.0 O O12 1 0.423 0.049 0.473 1.0 O O13 1 0.923 0.951 0.527 1.0 O O14 1 0.556 0.870 0.707 1.0 O O15 1 0.056 0.130 0.293 1.0 O O16 1 0.451 0.588 0.441 1.0 O O17 1 0.951 0.412 0.559 1.0 O O18 1 0.582 0.829 0.253 1.0 O O19 1 0.082 0.171 0.747 1.0 O O20 1 0.423 0.625 0.896 1.0 O O21 1 0.923 0.375 0.104 1.0 O O22 1 0.678 0.740 0.609 1.0 O O23 1 0.178 0.260 0.391 1.0 O O24 1 0.827 0.292 0.454 1.0 O O25 1 0.327 0.708 0.546 1.0 O O26 1 0.533 0.363 0.214 1.0 O O27 1 0.033 0.637 0.786 1.0 O O28 1 0.470 0.090 0.937 1.0 O O29 1 0.970 0.910 0.063 1.0 O O30 1 0.698 0.458 0.205 1.0 O O31 1 0.198 0.542 0.795 1.0 O O32 1 0.805 0.595 0.760 1.0 O O33 1 0.305 0.405 0.240 1.0 O O34 1 0.705 0.246 0.639 1.0 O O35 1 0.205 0.754 0.361 1.0 O O36 1 0.764 0.762 0.214 1.0 O O37 1 0.264 0.238 0.786 1.0 [/CIF]

Er2BaF8

C2/m

monoclinic

Er2BaF8 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent F(1), two equivalent F(2), and eight equivalent F(3) atoms to form face-sharing BaF12 cuboctahedra. Er(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Er(1) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Er(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Er(1) atoms.

Er2BaF8 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent F(1), two equivalent F(2), and eight equivalent F(3) atoms to form face-sharing BaF12 cuboctahedra. Both Ba(1)-F(1) bond lengths are 2.73 Å. Both Ba(1)-F(2) bond lengths are 2.73 Å. There are four shorter (2.84 Å) and four longer (2.91 Å) Ba(1)-F(3) bond lengths. Er(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. Both Er(1)-F(1) bond lengths are 2.21 Å. Both Er(1)-F(2) bond lengths are 2.23 Å. There are two shorter (2.25 Å) and two longer (2.30 Å) Er(1)-F(3) bond lengths. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Er(1) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Er(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Er(1) atoms.

[CIF] data_BaEr2F8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.230 _cell_length_b 6.251 _cell_length_c 6.251 _cell_angle_alpha 112.912 _cell_angle_beta 95.180 _cell_angle_gamma 95.180 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaEr2F8 _chemical_formula_sum 'Ba1 Er2 F8' _cell_volume 150.181 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Er Er1 1 0.500 0.324 0.676 1.0 Er Er2 1 0.500 0.676 0.324 1.0 F F3 1 0.000 0.738 0.262 1.0 F F4 1 0.000 0.262 0.738 1.0 F F5 1 0.225 0.394 0.394 1.0 F F6 1 0.438 0.672 0.953 1.0 F F7 1 0.562 0.047 0.328 1.0 F F8 1 0.562 0.328 0.047 1.0 F F9 1 0.438 0.953 0.672 1.0 F F10 1 0.775 0.606 0.606 1.0 [/CIF]

Ba2GdWO6

Pn-3

cubic

Ba2GdWO6 crystallizes in the cubic Pn-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Gd(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to twelve equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Gd(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. Gd(1) is bonded to six equivalent O(1) atoms to form GdO6 octahedra that share corners with six equivalent W(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Gd(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. O(1) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one Gd(1), and one W(1) atom.

Ba2GdWO6 crystallizes in the cubic Pn-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Gd(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.02 Å. In the second Ba site, Ba(2) is bonded to twelve equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Gd(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. There are a spread of Ba(2)-O(1) bond distances ranging from 2.86-3.22 Å. Gd(1) is bonded to six equivalent O(1) atoms to form GdO6 octahedra that share corners with six equivalent W(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. All Gd(1)-O(1) bond lengths are 2.29 Å. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Gd(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. All W(1)-O(1) bond lengths are 2.02 Å. O(1) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one Gd(1), and one W(1) atom.

[CIF] data_Ba2GdWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.579 _cell_length_b 8.579 _cell_length_c 8.579 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2GdWO6 _chemical_formula_sum 'Ba8 Gd4 W4 O24' _cell_volume 631.453 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.500 0.500 0.500 1.0 Ba Ba1 1 0.000 0.000 0.000 1.0 Ba Ba2 1 0.000 0.000 0.500 1.0 Ba Ba3 1 0.000 0.500 0.000 1.0 Ba Ba4 1 0.500 0.000 0.000 1.0 Ba Ba5 1 0.500 0.500 0.000 1.0 Ba Ba6 1 0.500 0.000 0.500 1.0 Ba Ba7 1 0.000 0.500 0.500 1.0 Gd Gd8 1 0.750 0.750 0.750 1.0 Gd Gd9 1 0.750 0.250 0.250 1.0 Gd Gd10 1 0.250 0.750 0.250 1.0 Gd Gd11 1 0.250 0.250 0.750 1.0 W W12 1 0.250 0.250 0.250 1.0 W W13 1 0.250 0.750 0.750 1.0 W W14 1 0.750 0.250 0.750 1.0 W W15 1 0.750 0.750 0.250 1.0 O O16 1 0.237 0.267 0.484 1.0 O O17 1 0.237 0.733 0.516 1.0 O O18 1 0.763 0.267 0.516 1.0 O O19 1 0.763 0.733 0.484 1.0 O O20 1 0.267 0.484 0.237 1.0 O O21 1 0.733 0.516 0.237 1.0 O O22 1 0.267 0.516 0.763 1.0 O O23 1 0.733 0.484 0.763 1.0 O O24 1 0.484 0.237 0.267 1.0 O O25 1 0.516 0.237 0.733 1.0 O O26 1 0.516 0.763 0.267 1.0 O O27 1 0.484 0.763 0.733 1.0 O O28 1 0.263 0.233 0.016 1.0 O O29 1 0.263 0.767 0.984 1.0 O O30 1 0.737 0.233 0.984 1.0 O O31 1 0.737 0.767 0.016 1.0 O O32 1 0.233 0.016 0.263 1.0 O O33 1 0.767 0.984 0.263 1.0 O O34 1 0.233 0.984 0.737 1.0 O O35 1 0.767 0.016 0.737 1.0 O O36 1 0.016 0.263 0.233 1.0 O O37 1 0.984 0.263 0.767 1.0 O O38 1 0.984 0.737 0.233 1.0 O O39 1 0.016 0.737 0.767 1.0 [/CIF]

Tl3SbS4

P1

triclinic

Tl3SbS4 crystallizes in the triclinic P1 space group. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one S(2), one S(4), one S(5), and one S(7) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(7) atom. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(3), and one S(5) atom. In the fourth Tl site, Tl(4) is bonded in a 2-coordinate geometry to one S(1) and one S(8) atom. In the fifth Tl site, Tl(5) is bonded in a 3-coordinate geometry to one S(3), one S(4), and one S(5) atom. In the sixth Tl site, Tl(6) is bonded in a 2-coordinate geometry to one S(4) and one S(6) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a tetrahedral geometry to one S(3), one S(4), one S(5), and one S(8) atom. In the second Sb site, Sb(2) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(6), and one S(7) atom. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Tl(2), one Tl(3), one Tl(4), and one Sb(2) atom. In the second S site, S(2) is bonded in a 1-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), and one Sb(2) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to one Tl(3), one Tl(5), and one Sb(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1), one Tl(5), one Tl(6), and one Sb(1) atom. In the fifth S site, S(5) is bonded in a 1-coordinate geometry to one Tl(1), one Tl(3), one Tl(5), and one Sb(1) atom. In the sixth S site, S(6) is bonded in a 2-coordinate geometry to one Tl(6) and one Sb(2) atom. In the seventh S site, S(7) is bonded in a distorted single-bond geometry to one Tl(1), one Tl(2), and one Sb(2) atom. In the eighth S site, S(8) is bonded in a 2-coordinate geometry to one Tl(4) and one Sb(1) atom.

Tl3SbS4 crystallizes in the triclinic P1 space group. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one S(2), one S(4), one S(5), and one S(7) atom. The Tl(1)-S(2) bond length is 3.25 Å. The Tl(1)-S(4) bond length is 3.11 Å. The Tl(1)-S(5) bond length is 3.23 Å. The Tl(1)-S(7) bond length is 3.28 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(7) atom. The Tl(2)-S(1) bond length is 3.19 Å. The Tl(2)-S(2) bond length is 3.13 Å. The Tl(2)-S(7) bond length is 3.19 Å. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(3), and one S(5) atom. The Tl(3)-S(1) bond length is 3.11 Å. The Tl(3)-S(2) bond length is 3.23 Å. The Tl(3)-S(3) bond length is 3.28 Å. The Tl(3)-S(5) bond length is 3.25 Å. In the fourth Tl site, Tl(4) is bonded in a 2-coordinate geometry to one S(1) and one S(8) atom. The Tl(4)-S(1) bond length is 3.12 Å. The Tl(4)-S(8) bond length is 3.07 Å. In the fifth Tl site, Tl(5) is bonded in a 3-coordinate geometry to one S(3), one S(4), and one S(5) atom. The Tl(5)-S(3) bond length is 3.19 Å. The Tl(5)-S(4) bond length is 3.19 Å. The Tl(5)-S(5) bond length is 3.13 Å. In the sixth Tl site, Tl(6) is bonded in a 2-coordinate geometry to one S(4) and one S(6) atom. The Tl(6)-S(4) bond length is 3.12 Å. The Tl(6)-S(6) bond length is 3.07 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a tetrahedral geometry to one S(3), one S(4), one S(5), and one S(8) atom. The Sb(1)-S(3) bond length is 2.34 Å. The Sb(1)-S(4) bond length is 2.35 Å. The Sb(1)-S(5) bond length is 2.35 Å. The Sb(1)-S(8) bond length is 2.37 Å. In the second Sb site, Sb(2) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(6), and one S(7) atom. The Sb(2)-S(1) bond length is 2.35 Å. The Sb(2)-S(2) bond length is 2.35 Å. The Sb(2)-S(6) bond length is 2.37 Å. The Sb(2)-S(7) bond length is 2.34 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Tl(2), one Tl(3), one Tl(4), and one Sb(2) atom. In the second S site, S(2) is bonded in a 1-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), and one Sb(2) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to one Tl(3), one Tl(5), and one Sb(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1), one Tl(5), one Tl(6), and one Sb(1) atom. In the fifth S site, S(5) is bonded in a 1-coordinate geometry to one Tl(1), one Tl(3), one Tl(5), and one Sb(1) atom. In the sixth S site, S(6) is bonded in a 2-coordinate geometry to one Tl(6) and one Sb(2) atom. In the seventh S site, S(7) is bonded in a distorted single-bond geometry to one Tl(1), one Tl(2), and one Sb(2) atom. In the eighth S site, S(8) is bonded in a 2-coordinate geometry to one Tl(4) and one Sb(1) atom.

[CIF] data_Tl3SbS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.352 _cell_length_b 6.480 _cell_length_c 11.871 _cell_angle_alpha 94.717 _cell_angle_beta 98.780 _cell_angle_gamma 104.268 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl3SbS4 _chemical_formula_sum 'Tl6 Sb2 S8' _cell_volume 464.338 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.513 0.514 0.500 1.0 Tl Tl1 1 0.229 0.689 0.203 1.0 Tl Tl2 1 0.025 0.981 0.479 1.0 Tl Tl3 1 0.975 0.993 0.007 1.0 Tl Tl4 1 0.308 0.804 0.776 1.0 Tl Tl5 1 0.562 0.499 0.972 1.0 Sb Sb6 1 0.835 0.265 0.735 1.0 Sb Sb7 1 0.702 0.228 0.244 1.0 S S8 1 0.070 0.209 0.260 1.0 S S9 1 0.545 0.050 0.388 1.0 S S10 1 0.838 0.903 0.719 1.0 S S11 1 0.467 0.283 0.718 1.0 S S12 1 0.992 0.443 0.591 1.0 S S13 1 0.509 0.060 0.059 1.0 S S14 1 0.699 0.590 0.260 1.0 S S15 1 0.028 0.432 0.920 1.0 [/CIF]

Sc4Co3Sb4

Pm

monoclinic

Sc4Co3Sb4 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to two equivalent Co(2), one Sb(1), one Sb(2), two equivalent Sb(3), and two equivalent Sb(4) atoms. In the second Sc site, Sc(2) is bonded in a 8-coordinate geometry to one Co(1), two equivalent Co(3), one Sb(1), one Sb(2), two equivalent Sb(3), and two equivalent Sb(4) atoms. In the third Sc site, Sc(3) is bonded in a 7-coordinate geometry to one Co(2), one Sb(3), one Sb(4), two equivalent Sb(1), and two equivalent Sb(2) atoms. In the fourth Sc site, Sc(4) is bonded in a 10-coordinate geometry to one Co(2), one Co(3), two equivalent Co(1), one Sb(3), one Sb(4), two equivalent Sb(1), and two equivalent Sb(2) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 7-coordinate geometry to one Sc(2), two equivalent Sc(4), one Sb(1), one Sb(2), and two equivalent Sb(3) atoms. In the second Co site, Co(2) is bonded in a 7-coordinate geometry to one Sc(3), one Sc(4), two equivalent Sc(1), one Sb(3), one Sb(4), and two equivalent Sb(2) atoms. In the third Co site, Co(3) is bonded in a 7-coordinate geometry to one Sc(4), two equivalent Sc(2), one Sb(3), one Sb(4), and two equivalent Sb(1) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to one Sc(1), one Sc(2), two equivalent Sc(3), two equivalent Sc(4), one Co(1), and two equivalent Co(3) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Sc(1), one Sc(2), two equivalent Sc(3), two equivalent Sc(4), one Co(1), and two equivalent Co(2) atoms. In the third Sb site, Sb(3) is bonded in a 10-coordinate geometry to one Sc(3), one Sc(4), two equivalent Sc(1), two equivalent Sc(2), one Co(2), one Co(3), and two equivalent Co(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to one Sc(3), one Sc(4), two equivalent Sc(1), two equivalent Sc(2), one Co(2), and one Co(3) atom.

Sc4Co3Sb4 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to two equivalent Co(2), one Sb(1), one Sb(2), two equivalent Sb(3), and two equivalent Sb(4) atoms. Both Sc(1)-Co(2) bond lengths are 2.79 Å. The Sc(1)-Sb(1) bond length is 3.00 Å. The Sc(1)-Sb(2) bond length is 3.08 Å. Both Sc(1)-Sb(3) bond lengths are 2.97 Å. Both Sc(1)-Sb(4) bond lengths are 2.98 Å. In the second Sc site, Sc(2) is bonded in a 8-coordinate geometry to one Co(1), two equivalent Co(3), one Sb(1), one Sb(2), two equivalent Sb(3), and two equivalent Sb(4) atoms. The Sc(2)-Co(1) bond length is 2.71 Å. Both Sc(2)-Co(3) bond lengths are 2.79 Å. The Sc(2)-Sb(1) bond length is 3.18 Å. The Sc(2)-Sb(2) bond length is 2.98 Å. Both Sc(2)-Sb(3) bond lengths are 3.01 Å. Both Sc(2)-Sb(4) bond lengths are 3.00 Å. In the third Sc site, Sc(3) is bonded in a 7-coordinate geometry to one Co(2), one Sb(3), one Sb(4), two equivalent Sb(1), and two equivalent Sb(2) atoms. The Sc(3)-Co(2) bond length is 2.71 Å. The Sc(3)-Sb(3) bond length is 2.99 Å. The Sc(3)-Sb(4) bond length is 3.07 Å. Both Sc(3)-Sb(1) bond lengths are 2.95 Å. Both Sc(3)-Sb(2) bond lengths are 3.01 Å. In the fourth Sc site, Sc(4) is bonded in a 10-coordinate geometry to one Co(2), one Co(3), two equivalent Co(1), one Sb(3), one Sb(4), two equivalent Sb(1), and two equivalent Sb(2) atoms. The Sc(4)-Co(2) bond length is 3.15 Å. The Sc(4)-Co(3) bond length is 2.74 Å. Both Sc(4)-Co(1) bond lengths are 2.80 Å. The Sc(4)-Sb(3) bond length is 3.17 Å. The Sc(4)-Sb(4) bond length is 2.99 Å. Both Sc(4)-Sb(1) bond lengths are 3.05 Å. Both Sc(4)-Sb(2) bond lengths are 2.93 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 7-coordinate geometry to one Sc(2), two equivalent Sc(4), one Sb(1), one Sb(2), and two equivalent Sb(3) atoms. The Co(1)-Sb(1) bond length is 2.63 Å. The Co(1)-Sb(2) bond length is 2.60 Å. Both Co(1)-Sb(3) bond lengths are 2.56 Å. In the second Co site, Co(2) is bonded in a 7-coordinate geometry to one Sc(3), one Sc(4), two equivalent Sc(1), one Sb(3), one Sb(4), and two equivalent Sb(2) atoms. The Co(2)-Sb(3) bond length is 2.57 Å. The Co(2)-Sb(4) bond length is 2.59 Å. Both Co(2)-Sb(2) bond lengths are 2.52 Å. In the third Co site, Co(3) is bonded in a 7-coordinate geometry to one Sc(4), two equivalent Sc(2), one Sb(3), one Sb(4), and two equivalent Sb(1) atoms. The Co(3)-Sb(3) bond length is 2.60 Å. The Co(3)-Sb(4) bond length is 2.65 Å. Both Co(3)-Sb(1) bond lengths are 2.57 Å. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to one Sc(1), one Sc(2), two equivalent Sc(3), two equivalent Sc(4), one Co(1), and two equivalent Co(3) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Sc(1), one Sc(2), two equivalent Sc(3), two equivalent Sc(4), one Co(1), and two equivalent Co(2) atoms. In the third Sb site, Sb(3) is bonded in a 10-coordinate geometry to one Sc(3), one Sc(4), two equivalent Sc(1), two equivalent Sc(2), one Co(2), one Co(3), and two equivalent Co(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to one Sc(3), one Sc(4), two equivalent Sc(1), two equivalent Sc(2), one Co(2), and one Co(3) atom.

[CIF] data_Sc4Co3Sb4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.302 _cell_length_b 6.908 _cell_length_c 7.281 _cell_angle_alpha 89.635 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4Co3Sb4 _chemical_formula_sum 'Sc4 Co3 Sb4' _cell_volume 216.352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.500 0.497 0.729 1.0 Sc Sc1 1 0.500 0.995 0.776 1.0 Sc Sc2 1 0.000 0.503 0.275 1.0 Sc Sc3 1 0.000 0.010 0.219 1.0 Co Co4 1 0.500 0.141 0.430 1.0 Co Co5 1 0.000 0.353 0.932 1.0 Co Co6 1 0.000 0.860 0.568 1.0 Sb Sb7 1 0.500 0.762 0.401 1.0 Sb Sb8 1 0.500 0.266 0.093 1.0 Sb Sb9 1 0.000 0.234 0.598 1.0 Sb Sb10 1 0.000 0.727 0.910 1.0 [/CIF]

Li4V3CrO8

P-1

triclinic

Li4V3CrO8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Li site, Li(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with three equivalent O(3)Li3V2Cr octahedra, corners with three equivalent O(1)Li3V3 octahedra, an edgeedge with one O(1)Li3V3 octahedra, edges with three equivalent O(3)Li3V2Cr octahedra, edges with four equivalent O(2)Li3V2Cr octahedra, and edges with four equivalent O(4)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one V(1), one V(3), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with three equivalent O(2)Li3V2Cr octahedra, corners with three equivalent O(4)Li3V2Cr octahedra, an edgeedge with one O(2)Li3V2Cr octahedra, edges with three equivalent O(4)Li3V2Cr octahedra, edges with four equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(1)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one V(1), one V(2), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with three equivalent O(3)Li3V2Cr octahedra, corners with three equivalent O(1)Li3V3 octahedra, an edgeedge with one O(3)Li3V2Cr octahedra, edges with three equivalent O(1)Li3V3 octahedra, edges with four equivalent O(2)Li3V2Cr octahedra, and edges with four equivalent O(4)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one V(2), one V(3), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with three equivalent O(2)Li3V2Cr octahedra, corners with three equivalent O(4)Li3V2Cr octahedra, an edgeedge with one O(4)Li3V2Cr octahedra, edges with three equivalent O(2)Li3V2Cr octahedra, edges with four equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(1)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.

Li4V3CrO8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. The Li(1)-O(1) bond length is 2.19 Å. The Li(1)-O(3) bond length is 2.17 Å. There is one shorter (2.15 Å) and one longer (2.19 Å) Li(1)-O(2) bond length. There is one shorter (2.16 Å) and one longer (2.18 Å) Li(1)-O(4) bond length. In the second Li site, Li(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. The Li(2)-O(2) bond length is 2.16 Å. The Li(2)-O(4) bond length is 2.15 Å. Both Li(2)-O(1) bond lengths are 2.20 Å. Both Li(2)-O(3) bond lengths are 2.14 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Both V(1)-O(1) bond lengths are 2.05 Å. Both V(1)-O(2) bond lengths are 2.05 Å. Both V(1)-O(3) bond lengths are 2.07 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Both V(2)-O(1) bond lengths are 2.04 Å. Both V(2)-O(3) bond lengths are 2.05 Å. Both V(2)-O(4) bond lengths are 2.07 Å. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Both V(3)-O(1) bond lengths are 2.04 Å. Both V(3)-O(2) bond lengths are 2.07 Å. Both V(3)-O(4) bond lengths are 2.05 Å. Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Both Cr(1)-O(2) bond lengths are 2.04 Å. Both Cr(1)-O(3) bond lengths are 2.04 Å. Both Cr(1)-O(4) bond lengths are 2.04 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with three equivalent O(3)Li3V2Cr octahedra, corners with three equivalent O(1)Li3V3 octahedra, an edgeedge with one O(1)Li3V3 octahedra, edges with three equivalent O(3)Li3V2Cr octahedra, edges with four equivalent O(2)Li3V2Cr octahedra, and edges with four equivalent O(4)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one V(1), one V(3), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with three equivalent O(2)Li3V2Cr octahedra, corners with three equivalent O(4)Li3V2Cr octahedra, an edgeedge with one O(2)Li3V2Cr octahedra, edges with three equivalent O(4)Li3V2Cr octahedra, edges with four equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(1)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one V(1), one V(2), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with three equivalent O(3)Li3V2Cr octahedra, corners with three equivalent O(1)Li3V3 octahedra, an edgeedge with one O(3)Li3V2Cr octahedra, edges with three equivalent O(1)Li3V3 octahedra, edges with four equivalent O(2)Li3V2Cr octahedra, and edges with four equivalent O(4)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one V(2), one V(3), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with three equivalent O(2)Li3V2Cr octahedra, corners with three equivalent O(4)Li3V2Cr octahedra, an edgeedge with one O(4)Li3V2Cr octahedra, edges with three equivalent O(2)Li3V2Cr octahedra, edges with four equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(1)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.

[CIF] data_Li4V3CrO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.185 _cell_length_b 5.947 _cell_length_c 5.948 _cell_angle_alpha 119.985 _cell_angle_beta 90.013 _cell_angle_gamma 73.344 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4V3CrO8 _chemical_formula_sum 'Li4 V3 Cr1 O8' _cell_volume 149.916 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.001 0.996 0.498 1.0 Li Li1 1 0.999 0.004 0.002 1.0 Li Li2 1 1.000 0.500 0.495 1.0 Li Li3 1 0.000 0.500 0.005 1.0 V V4 1 0.500 0.000 0.750 1.0 V V5 1 0.500 0.000 0.250 1.0 V V6 1 0.500 0.500 0.750 1.0 Cr Cr7 1 0.500 0.500 0.250 1.0 O O8 1 0.273 0.242 0.621 1.0 O O9 1 0.731 0.256 0.881 1.0 O O10 1 0.270 0.246 0.124 1.0 O O11 1 0.731 0.259 0.379 1.0 O O12 1 0.269 0.744 0.619 1.0 O O13 1 0.727 0.758 0.879 1.0 O O14 1 0.269 0.741 0.121 1.0 O O15 1 0.730 0.754 0.376 1.0 [/CIF]

RbK2TbV2O8

P-3m1

trigonal

RbK2TbV2O8 crystallizes in the trigonal P-3m1 space group. Rb(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form RbO12 cuboctahedra that share edges with six equivalent Rb(1)O12 cuboctahedra, edges with six equivalent V(1)O4 tetrahedra, and faces with two equivalent Tb(1)O6 octahedra. K(1) is bonded in a 7-coordinate geometry to one O(2) and six equivalent O(1) atoms. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and faces with two equivalent Rb(1)O12 cuboctahedra. V(1) is bonded to one O(2) and three equivalent O(1) atoms to form VO4 tetrahedra that share corners with three equivalent Tb(1)O6 octahedra and edges with three equivalent Rb(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Rb(1), two equivalent K(1), one Tb(1), and one V(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to three equivalent Rb(1), one K(1), and one V(1) atom.

RbK2TbV2O8 crystallizes in the trigonal P-3m1 space group. Rb(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form RbO12 cuboctahedra that share edges with six equivalent Rb(1)O12 cuboctahedra, edges with six equivalent V(1)O4 tetrahedra, and faces with two equivalent Tb(1)O6 octahedra. All Rb(1)-O(1) bond lengths are 3.15 Å. All Rb(1)-O(2) bond lengths are 3.50 Å. K(1) is bonded in a 7-coordinate geometry to one O(2) and six equivalent O(1) atoms. The K(1)-O(2) bond length is 2.62 Å. All K(1)-O(1) bond lengths are 3.03 Å. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and faces with two equivalent Rb(1)O12 cuboctahedra. All Tb(1)-O(1) bond lengths are 2.28 Å. V(1) is bonded to one O(2) and three equivalent O(1) atoms to form VO4 tetrahedra that share corners with three equivalent Tb(1)O6 octahedra and edges with three equivalent Rb(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. The V(1)-O(2) bond length is 1.68 Å. All V(1)-O(1) bond lengths are 1.77 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Rb(1), two equivalent K(1), one Tb(1), and one V(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to three equivalent Rb(1), one K(1), and one V(1) atom.

[CIF] data_K2RbTbV2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.046 _cell_length_b 6.046 _cell_length_c 7.813 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2RbTbV2O8 _chemical_formula_sum 'K2 Rb1 Tb1 V2 O8' _cell_volume 247.353 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.667 0.333 0.802 1.0 K K1 1 0.333 0.667 0.198 1.0 Rb Rb2 1 0.000 0.000 0.500 1.0 Tb Tb3 1 0.000 0.000 0.000 1.0 V V4 1 0.667 0.333 0.251 1.0 V V5 1 0.333 0.667 0.749 1.0 O O6 1 0.825 0.175 0.173 1.0 O O7 1 0.825 0.650 0.173 1.0 O O8 1 0.350 0.175 0.173 1.0 O O9 1 0.650 0.825 0.827 1.0 O O10 1 0.175 0.350 0.827 1.0 O O11 1 0.175 0.825 0.827 1.0 O O12 1 0.333 0.667 0.533 1.0 O O13 1 0.667 0.333 0.467 1.0 [/CIF]

Tm5S7

Cm

monoclinic

Tm5S7 crystallizes in the monoclinic Cm space group. There are five inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one S(4), one S(6), two equivalent S(5), and two equivalent S(7) atoms to form TmS6 octahedra that share a cornercorner with one Tm(3)S6 octahedra, corners with two equivalent Tm(2)S6 octahedra, corners with two equivalent Tm(5)S7 pentagonal bipyramids, corners with four equivalent Tm(4)S7 pentagonal bipyramids, edges with two equivalent Tm(1)S6 octahedra, edges with three equivalent Tm(2)S6 octahedra, and an edgeedge with one Tm(4)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 3-56°. In the second Tm site, Tm(2) is bonded to one S(3), one S(5), two equivalent S(6), and two equivalent S(7) atoms to form TmS6 octahedra that share a cornercorner with one Tm(3)S6 octahedra, corners with two equivalent Tm(1)S6 octahedra, corners with two equivalent Tm(4)S7 pentagonal bipyramids, corners with four equivalent Tm(5)S7 pentagonal bipyramids, edges with two equivalent Tm(2)S6 octahedra, edges with three equivalent Tm(1)S6 octahedra, and an edgeedge with one Tm(5)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 3-55°. In the third Tm site, Tm(3) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form TmS6 octahedra that share a cornercorner with one Tm(1)S6 octahedra, a cornercorner with one Tm(2)S6 octahedra, corners with two equivalent Tm(4)S7 pentagonal bipyramids, corners with two equivalent Tm(5)S7 pentagonal bipyramids, edges with two equivalent Tm(3)S6 octahedra, edges with three equivalent Tm(4)S7 pentagonal bipyramids, and edges with three equivalent Tm(5)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 55-56°. In the fourth Tm site, Tm(4) is bonded to one S(2), two equivalent S(1), two equivalent S(4), and two equivalent S(5) atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent Tm(2)S6 octahedra, corners with two equivalent Tm(3)S6 octahedra, corners with four equivalent Tm(1)S6 octahedra, an edgeedge with one Tm(1)S6 octahedra, edges with three equivalent Tm(3)S6 octahedra, edges with two equivalent Tm(5)S7 pentagonal bipyramids, and faces with two equivalent Tm(4)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 22-66°. In the fifth Tm site, Tm(5) is bonded to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(6) atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent Tm(1)S6 octahedra, corners with two equivalent Tm(3)S6 octahedra, corners with four equivalent Tm(2)S6 octahedra, an edgeedge with one Tm(2)S6 octahedra, edges with three equivalent Tm(3)S6 octahedra, edges with two equivalent Tm(4)S7 pentagonal bipyramids, and faces with two equivalent Tm(5)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 22-68°. There are seven inequivalent S sites. In the first S site, S(1) is bonded to one Tm(5), two equivalent Tm(3), and two equivalent Tm(4) atoms to form distorted STm5 trigonal bipyramids that share corners with two equivalent S(2)Tm5 trigonal bipyramids, corners with two equivalent S(5)Tm5 trigonal bipyramids, corners with two equivalent S(6)Tm5 trigonal bipyramids, edges with two equivalent S(3)Tm4 tetrahedra, an edgeedge with one S(5)Tm5 trigonal bipyramid, edges with two equivalent S(1)Tm5 trigonal bipyramids, and edges with three equivalent S(2)Tm5 trigonal bipyramids. In the second S site, S(2) is bonded to one Tm(4), two equivalent Tm(3), and two equivalent Tm(5) atoms to form STm5 trigonal bipyramids that share corners with four equivalent S(3)Tm4 tetrahedra, corners with two equivalent S(1)Tm5 trigonal bipyramids, corners with two equivalent S(5)Tm5 trigonal bipyramids, corners with two equivalent S(6)Tm5 trigonal bipyramids, an edgeedge with one S(3)Tm4 tetrahedra, an edgeedge with one S(6)Tm5 trigonal bipyramid, edges with two equivalent S(2)Tm5 trigonal bipyramids, and edges with three equivalent S(1)Tm5 trigonal bipyramids. In the third S site, S(3) is bonded to one Tm(2), one Tm(3), and two equivalent Tm(5) atoms to form distorted STm4 tetrahedra that share corners with two equivalent S(3)Tm4 tetrahedra, a cornercorner with one S(5)Tm5 trigonal bipyramid, corners with four equivalent S(2)Tm5 trigonal bipyramids, corners with four equivalent S(6)Tm5 trigonal bipyramids, an edgeedge with one S(2)Tm5 trigonal bipyramid, an edgeedge with one S(6)Tm5 trigonal bipyramid, and edges with two equivalent S(1)Tm5 trigonal bipyramids. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Tm(1), one Tm(3), and two equivalent Tm(4) atoms. In the fifth S site, S(5) is bonded to one Tm(2), two equivalent Tm(1), and two equivalent Tm(4) atoms to form distorted STm5 trigonal bipyramids that share a cornercorner with one S(3)Tm4 tetrahedra, corners with two equivalent S(1)Tm5 trigonal bipyramids, corners with two equivalent S(2)Tm5 trigonal bipyramids, an edgeedge with one S(1)Tm5 trigonal bipyramid, edges with two equivalent S(5)Tm5 trigonal bipyramids, and edges with two equivalent S(6)Tm5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Tm(1), two equivalent Tm(2), and two equivalent Tm(5) atoms to form STm5 trigonal bipyramids that share corners with four equivalent S(3)Tm4 tetrahedra, corners with two equivalent S(1)Tm5 trigonal bipyramids, corners with two equivalent S(2)Tm5 trigonal bipyramids, an edgeedge with one S(3)Tm4 tetrahedra, an edgeedge with one S(2)Tm5 trigonal bipyramid, edges with two equivalent S(5)Tm5 trigonal bipyramids, and edges with two equivalent S(6)Tm5 trigonal bipyramids. In the seventh S site, S(7) is bonded in a square co-planar geometry to two equivalent Tm(1) and two equivalent Tm(2) atoms.

Tm5S7 crystallizes in the monoclinic Cm space group. There are five inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one S(4), one S(6), two equivalent S(5), and two equivalent S(7) atoms to form TmS6 octahedra that share a cornercorner with one Tm(3)S6 octahedra, corners with two equivalent Tm(2)S6 octahedra, corners with two equivalent Tm(5)S7 pentagonal bipyramids, corners with four equivalent Tm(4)S7 pentagonal bipyramids, edges with two equivalent Tm(1)S6 octahedra, edges with three equivalent Tm(2)S6 octahedra, and an edgeedge with one Tm(4)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 3-56°. The Tm(1)-S(4) bond length is 2.67 Å. The Tm(1)-S(6) bond length is 2.79 Å. Both Tm(1)-S(5) bond lengths are 2.73 Å. Both Tm(1)-S(7) bond lengths are 2.65 Å. In the second Tm site, Tm(2) is bonded to one S(3), one S(5), two equivalent S(6), and two equivalent S(7) atoms to form TmS6 octahedra that share a cornercorner with one Tm(3)S6 octahedra, corners with two equivalent Tm(1)S6 octahedra, corners with two equivalent Tm(4)S7 pentagonal bipyramids, corners with four equivalent Tm(5)S7 pentagonal bipyramids, edges with two equivalent Tm(2)S6 octahedra, edges with three equivalent Tm(1)S6 octahedra, and an edgeedge with one Tm(5)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 3-55°. The Tm(2)-S(3) bond length is 2.66 Å. The Tm(2)-S(5) bond length is 2.79 Å. Both Tm(2)-S(6) bond lengths are 2.73 Å. Both Tm(2)-S(7) bond lengths are 2.65 Å. In the third Tm site, Tm(3) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form TmS6 octahedra that share a cornercorner with one Tm(1)S6 octahedra, a cornercorner with one Tm(2)S6 octahedra, corners with two equivalent Tm(4)S7 pentagonal bipyramids, corners with two equivalent Tm(5)S7 pentagonal bipyramids, edges with two equivalent Tm(3)S6 octahedra, edges with three equivalent Tm(4)S7 pentagonal bipyramids, and edges with three equivalent Tm(5)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 55-56°. The Tm(3)-S(3) bond length is 2.65 Å. The Tm(3)-S(4) bond length is 2.64 Å. Both Tm(3)-S(1) bond lengths are 2.70 Å. Both Tm(3)-S(2) bond lengths are 2.71 Å. In the fourth Tm site, Tm(4) is bonded to one S(2), two equivalent S(1), two equivalent S(4), and two equivalent S(5) atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent Tm(2)S6 octahedra, corners with two equivalent Tm(3)S6 octahedra, corners with four equivalent Tm(1)S6 octahedra, an edgeedge with one Tm(1)S6 octahedra, edges with three equivalent Tm(3)S6 octahedra, edges with two equivalent Tm(5)S7 pentagonal bipyramids, and faces with two equivalent Tm(4)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 22-66°. The Tm(4)-S(2) bond length is 2.88 Å. Both Tm(4)-S(1) bond lengths are 2.77 Å. Both Tm(4)-S(4) bond lengths are 2.72 Å. Both Tm(4)-S(5) bond lengths are 2.91 Å. In the fifth Tm site, Tm(5) is bonded to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(6) atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent Tm(1)S6 octahedra, corners with two equivalent Tm(3)S6 octahedra, corners with four equivalent Tm(2)S6 octahedra, an edgeedge with one Tm(2)S6 octahedra, edges with three equivalent Tm(3)S6 octahedra, edges with two equivalent Tm(4)S7 pentagonal bipyramids, and faces with two equivalent Tm(5)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 22-68°. The Tm(5)-S(1) bond length is 2.92 Å. Both Tm(5)-S(2) bond lengths are 2.79 Å. Both Tm(5)-S(3) bond lengths are 2.71 Å. Both Tm(5)-S(6) bond lengths are 2.89 Å. There are seven inequivalent S sites. In the first S site, S(1) is bonded to one Tm(5), two equivalent Tm(3), and two equivalent Tm(4) atoms to form distorted STm5 trigonal bipyramids that share corners with two equivalent S(2)Tm5 trigonal bipyramids, corners with two equivalent S(5)Tm5 trigonal bipyramids, corners with two equivalent S(6)Tm5 trigonal bipyramids, edges with two equivalent S(3)Tm4 tetrahedra, an edgeedge with one S(5)Tm5 trigonal bipyramid, edges with two equivalent S(1)Tm5 trigonal bipyramids, and edges with three equivalent S(2)Tm5 trigonal bipyramids. In the second S site, S(2) is bonded to one Tm(4), two equivalent Tm(3), and two equivalent Tm(5) atoms to form STm5 trigonal bipyramids that share corners with four equivalent S(3)Tm4 tetrahedra, corners with two equivalent S(1)Tm5 trigonal bipyramids, corners with two equivalent S(5)Tm5 trigonal bipyramids, corners with two equivalent S(6)Tm5 trigonal bipyramids, an edgeedge with one S(3)Tm4 tetrahedra, an edgeedge with one S(6)Tm5 trigonal bipyramid, edges with two equivalent S(2)Tm5 trigonal bipyramids, and edges with three equivalent S(1)Tm5 trigonal bipyramids. In the third S site, S(3) is bonded to one Tm(2), one Tm(3), and two equivalent Tm(5) atoms to form distorted STm4 tetrahedra that share corners with two equivalent S(3)Tm4 tetrahedra, a cornercorner with one S(5)Tm5 trigonal bipyramid, corners with four equivalent S(2)Tm5 trigonal bipyramids, corners with four equivalent S(6)Tm5 trigonal bipyramids, an edgeedge with one S(2)Tm5 trigonal bipyramid, an edgeedge with one S(6)Tm5 trigonal bipyramid, and edges with two equivalent S(1)Tm5 trigonal bipyramids. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Tm(1), one Tm(3), and two equivalent Tm(4) atoms. In the fifth S site, S(5) is bonded to one Tm(2), two equivalent Tm(1), and two equivalent Tm(4) atoms to form distorted STm5 trigonal bipyramids that share a cornercorner with one S(3)Tm4 tetrahedra, corners with two equivalent S(1)Tm5 trigonal bipyramids, corners with two equivalent S(2)Tm5 trigonal bipyramids, an edgeedge with one S(1)Tm5 trigonal bipyramid, edges with two equivalent S(5)Tm5 trigonal bipyramids, and edges with two equivalent S(6)Tm5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Tm(1), two equivalent Tm(2), and two equivalent Tm(5) atoms to form STm5 trigonal bipyramids that share corners with four equivalent S(3)Tm4 tetrahedra, corners with two equivalent S(1)Tm5 trigonal bipyramids, corners with two equivalent S(2)Tm5 trigonal bipyramids, an edgeedge with one S(3)Tm4 tetrahedra, an edgeedge with one S(2)Tm5 trigonal bipyramid, edges with two equivalent S(5)Tm5 trigonal bipyramids, and edges with two equivalent S(6)Tm5 trigonal bipyramids. In the seventh S site, S(7) is bonded in a square co-planar geometry to two equivalent Tm(1) and two equivalent Tm(2) atoms.

[CIF] data_Tm5S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.595 _cell_length_b 6.595 _cell_length_c 11.478 _cell_angle_alpha 76.170 _cell_angle_beta 76.170 _cell_angle_gamma 33.111 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm5S7 _chemical_formula_sum 'Tm5 S7' _cell_volume 264.103 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.114 0.114 0.577 1.0 Tm Tm1 1 0.889 0.889 0.420 1.0 Tm Tm2 1 1.000 1.000 0.998 1.0 Tm Tm3 1 0.299 0.299 0.815 1.0 Tm Tm4 1 0.699 0.699 0.188 1.0 S S5 1 0.658 0.658 0.949 1.0 S S6 1 0.341 0.341 0.051 1.0 S S7 1 0.041 0.041 0.213 1.0 S S8 1 0.959 0.959 0.783 1.0 S S9 1 0.743 0.743 0.646 1.0 S S10 1 0.261 0.261 0.351 1.0 S S11 1 0.505 0.505 0.493 1.0 [/CIF]

Na4CaTaSi2PO12

Cc

monoclinic

Na4CaTaSi2PO12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(7), and one O(9) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(2), one O(7), and one O(8) atom. In the fourth Na site, Na(4) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form CaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(3), one Ca(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(2), one Ca(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Ta(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ta(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Ta(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), one Na(3), one Na(4), one Ca(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Ca(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Ca(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Ta(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Ta(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Ta(1), and one Si(2) atom.

Na4CaTaSi2PO12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(7), and one O(9) atom. The Na(1)-O(1) bond length is 2.55 Å. The Na(1)-O(11) bond length is 2.54 Å. The Na(1)-O(7) bond length is 2.54 Å. The Na(1)-O(9) bond length is 2.37 Å. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. The Na(2)-O(11) bond length is 2.87 Å. The Na(2)-O(12) bond length is 2.54 Å. The Na(2)-O(3) bond length is 2.29 Å. The Na(2)-O(4) bond length is 2.98 Å. The Na(2)-O(6) bond length is 3.02 Å. The Na(2)-O(8) bond length is 2.26 Å. The Na(2)-O(9) bond length is 2.73 Å. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(2), one O(7), and one O(8) atom. The Na(3)-O(10) bond length is 2.59 Å. The Na(3)-O(12) bond length is 2.87 Å. The Na(3)-O(2) bond length is 2.35 Å. The Na(3)-O(7) bond length is 2.32 Å. The Na(3)-O(8) bond length is 2.60 Å. In the fourth Na site, Na(4) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Na(4)-O(10) bond length is 2.70 Å. The Na(4)-O(11) bond length is 2.70 Å. The Na(4)-O(12) bond length is 2.59 Å. The Na(4)-O(7) bond length is 2.42 Å. The Na(4)-O(8) bond length is 2.46 Å. The Na(4)-O(9) bond length is 2.77 Å. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form CaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Ca(1)-O(1) bond length is 2.21 Å. The Ca(1)-O(2) bond length is 2.14 Å. The Ca(1)-O(3) bond length is 2.14 Å. The Ca(1)-O(7) bond length is 2.27 Å. The Ca(1)-O(8) bond length is 2.27 Å. The Ca(1)-O(9) bond length is 2.35 Å. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Ta(1)-O(10) bond length is 2.12 Å. The Ta(1)-O(11) bond length is 2.04 Å. The Ta(1)-O(12) bond length is 2.05 Å. The Ta(1)-O(4) bond length is 1.97 Å. The Ta(1)-O(5) bond length is 1.98 Å. The Ta(1)-O(6) bond length is 2.06 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. The Si(1)-O(11) bond length is 1.69 Å. The Si(1)-O(2) bond length is 1.59 Å. The Si(1)-O(5) bond length is 1.74 Å. The Si(1)-O(8) bond length is 1.61 Å. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. The Si(2)-O(12) bond length is 1.69 Å. The Si(2)-O(3) bond length is 1.58 Å. The Si(2)-O(4) bond length is 1.73 Å. The Si(2)-O(7) bond length is 1.61 Å. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(10) bond length is 1.59 Å. The P(1)-O(6) bond length is 1.61 Å. The P(1)-O(9) bond length is 1.52 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(3), one Ca(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(2), one Ca(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Ta(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ta(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Ta(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), one Na(3), one Na(4), one Ca(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Ca(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Ca(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Ta(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Ta(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Ta(1), and one Si(2) atom.

[CIF] data_Na4CaTaSi2PO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.176 _cell_length_b 9.209 _cell_length_c 9.209 _cell_angle_alpha 61.137 _cell_angle_beta 60.878 _cell_angle_gamma 60.878 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4CaTaSi2PO12 _chemical_formula_sum 'Na8 Ca2 Ta2 Si4 P2 O24' _cell_volume 562.240 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.349 0.350 0.347 1.0 Ca Ca1 1 0.849 0.847 0.850 1.0 Na Na2 1 0.616 0.227 0.905 1.0 Na Na3 1 0.226 0.882 0.617 1.0 Na Na4 1 0.893 0.627 0.214 1.0 Na Na5 1 0.726 0.117 0.382 1.0 Na Na6 1 0.116 0.405 0.727 1.0 Na Na7 1 0.393 0.714 0.127 1.0 Na Na8 1 0.491 0.504 0.481 1.0 Na Na9 1 0.991 0.981 0.004 1.0 O O10 1 0.101 0.292 0.532 1.0 O O11 1 0.288 0.536 0.112 1.0 O O12 1 0.532 0.105 0.304 1.0 O O13 1 0.788 0.612 0.036 1.0 O O14 1 0.601 0.032 0.792 1.0 O O15 1 0.032 0.804 0.605 1.0 O O16 1 0.858 0.725 0.501 1.0 O O17 1 0.726 0.500 0.858 1.0 O O18 1 0.496 0.865 0.728 1.0 O O19 1 0.226 0.358 0.000 1.0 O O20 1 0.358 0.001 0.225 1.0 O O21 1 0.996 0.228 0.365 1.0 O O22 1 0.227 0.600 0.415 1.0 O O23 1 0.608 0.401 0.232 1.0 O O24 1 0.398 0.207 0.619 1.0 O O25 1 0.108 0.732 0.901 1.0 O O26 1 0.727 0.915 0.100 1.0 O O27 1 0.898 0.119 0.707 1.0 O O28 1 0.781 0.441 0.538 1.0 O O29 1 0.450 0.546 0.772 1.0 O O30 1 0.552 0.768 0.445 1.0 O O31 1 0.950 0.272 0.046 1.0 O O32 1 0.281 0.038 0.941 1.0 O O33 1 0.052 0.945 0.268 1.0 P P34 1 0.946 0.265 0.540 1.0 P P35 1 0.446 0.040 0.765 1.0 Si Si36 1 0.263 0.549 0.947 1.0 Si Si37 1 0.548 0.948 0.264 1.0 Si Si38 1 0.763 0.447 0.049 1.0 Si Si39 1 0.048 0.764 0.448 1.0 Ta Ta40 1 0.650 0.647 0.647 1.0 Ta Ta41 1 0.150 0.147 0.147 1.0 [/CIF]

RhRu

P-6m2

hexagonal

RhRu crystallizes in the hexagonal P-6m2 space group. Ru(1) is bonded to six equivalent Ru(1) and six equivalent Rh(1) atoms to form RuRu6Rh6 cuboctahedra that share corners with eighteen equivalent Ru(1)Ru6Rh6 cuboctahedra, edges with six equivalent Ru(1)Ru6Rh6 cuboctahedra, edges with twelve equivalent Rh(1)Ru6Rh6 cuboctahedra, faces with eight equivalent Ru(1)Ru6Rh6 cuboctahedra, and faces with twelve equivalent Rh(1)Ru6Rh6 cuboctahedra. Rh(1) is bonded to six equivalent Ru(1) and six equivalent Rh(1) atoms to form RhRu6Rh6 cuboctahedra that share corners with eighteen equivalent Rh(1)Ru6Rh6 cuboctahedra, edges with six equivalent Rh(1)Ru6Rh6 cuboctahedra, edges with twelve equivalent Ru(1)Ru6Rh6 cuboctahedra, faces with eight equivalent Rh(1)Ru6Rh6 cuboctahedra, and faces with twelve equivalent Ru(1)Ru6Rh6 cuboctahedra.

RhRu crystallizes in the hexagonal P-6m2 space group. Ru(1) is bonded to six equivalent Ru(1) and six equivalent Rh(1) atoms to form RuRu6Rh6 cuboctahedra that share corners with eighteen equivalent Ru(1)Ru6Rh6 cuboctahedra, edges with six equivalent Ru(1)Ru6Rh6 cuboctahedra, edges with twelve equivalent Rh(1)Ru6Rh6 cuboctahedra, faces with eight equivalent Ru(1)Ru6Rh6 cuboctahedra, and faces with twelve equivalent Rh(1)Ru6Rh6 cuboctahedra. All Ru(1)-Ru(1) bond lengths are 2.71 Å. All Ru(1)-Rh(1) bond lengths are 2.66 Å. Rh(1) is bonded to six equivalent Ru(1) and six equivalent Rh(1) atoms to form RhRu6Rh6 cuboctahedra that share corners with eighteen equivalent Rh(1)Ru6Rh6 cuboctahedra, edges with six equivalent Rh(1)Ru6Rh6 cuboctahedra, edges with twelve equivalent Ru(1)Ru6Rh6 cuboctahedra, faces with eight equivalent Rh(1)Ru6Rh6 cuboctahedra, and faces with twelve equivalent Ru(1)Ru6Rh6 cuboctahedra. All Rh(1)-Rh(1) bond lengths are 2.71 Å.

[CIF] data_RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.709 _cell_length_b 2.709 _cell_length_c 4.298 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuRh _chemical_formula_sum 'Ru1 Rh1' _cell_volume 27.327 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 0.000 0.000 0.500 1.0 Rh Rh1 1 0.667 0.333 0.000 1.0 [/CIF]

YMoB2

Amm2

orthorhombic

YMoB2 crystallizes in the orthorhombic Amm2 space group. Y(1) is bonded in a 11-coordinate geometry to four equivalent Mo(1), three equivalent B(2), and four equivalent B(1) atoms. Mo(1) is bonded in a 10-coordinate geometry to four equivalent Y(1), two equivalent B(1), and four equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to four equivalent Y(1), two equivalent Mo(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Y(1), four equivalent Mo(1), and two equivalent B(1) atoms.

YMoB2 crystallizes in the orthorhombic Amm2 space group. Y(1) is bonded in a 11-coordinate geometry to four equivalent Mo(1), three equivalent B(2), and four equivalent B(1) atoms. All Y(1)-Mo(1) bond lengths are 3.22 Å. There are two shorter (2.77 Å) and one longer (2.90 Å) Y(1)-B(2) bond length. All Y(1)-B(1) bond lengths are 2.67 Å. Mo(1) is bonded in a 10-coordinate geometry to four equivalent Y(1), two equivalent B(1), and four equivalent B(2) atoms. Both Mo(1)-B(1) bond lengths are 2.23 Å. All Mo(1)-B(2) bond lengths are 2.38 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to four equivalent Y(1), two equivalent Mo(1), and two equivalent B(2) atoms. Both B(1)-B(2) bond lengths are 1.78 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Y(1), four equivalent Mo(1), and two equivalent B(1) atoms.

[CIF] data_YB2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.379 _cell_length_b 5.379 _cell_length_c 3.142 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 143.763 _symmetry_Int_Tables_number 1 _chemical_formula_structural YB2Mo _chemical_formula_sum 'Y1 B2 Mo1' _cell_volume 53.735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.843 0.157 0.000 1.0 B B1 1 0.477 0.523 0.500 1.0 B B2 1 0.559 0.441 0.000 1.0 Mo Mo3 1 0.121 0.879 0.500 1.0 [/CIF]

LiMnAlO3

P-1

triclinic

LiMnAlO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share corners with six equivalent Al(1)O4 tetrahedra, corners with four equivalent Mn(1)O5 trigonal bipyramids, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. Mn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form MnO5 trigonal bipyramids that share corners with four equivalent Al(1)O4 tetrahedra, corners with four equivalent Li(1)O4 trigonal pyramids, an edgeedge with one Al(1)O4 tetrahedra, edges with two equivalent Mn(1)O5 trigonal bipyramids, and an edgeedge with one Li(1)O4 trigonal pyramid. Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AlO4 tetrahedra that share corners with four equivalent Mn(1)O5 trigonal bipyramids, corners with six equivalent Li(1)O4 trigonal pyramids, an edgeedge with one Al(1)O4 tetrahedra, and an edgeedge with one Mn(1)O5 trigonal bipyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one Al(1) atom to form distorted OLiMn2Al trigonal pyramids that share corners with four equivalent O(3)Li2MnAl2 trigonal bipyramids, corners with six equivalent O(2)LiMn2Al trigonal pyramids, an edgeedge with one O(3)Li2MnAl2 trigonal bipyramid, and an edgeedge with one O(1)LiMn2Al trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Al(1) atom to form OLiMn2Al trigonal pyramids that share corners with four equivalent O(3)Li2MnAl2 trigonal bipyramids, corners with six equivalent O(1)LiMn2Al trigonal pyramids, an edgeedge with one O(3)Li2MnAl2 trigonal bipyramid, and an edgeedge with one O(2)LiMn2Al trigonal pyramid. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Al(1) atoms to form OLi2MnAl2 trigonal bipyramids that share corners with four equivalent O(1)LiMn2Al trigonal pyramids, corners with four equivalent O(2)LiMn2Al trigonal pyramids, edges with two equivalent O(3)Li2MnAl2 trigonal bipyramids, an edgeedge with one O(1)LiMn2Al trigonal pyramid, and an edgeedge with one O(2)LiMn2Al trigonal pyramid.

LiMnAlO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share corners with six equivalent Al(1)O4 tetrahedra, corners with four equivalent Mn(1)O5 trigonal bipyramids, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(2) bond length is 1.94 Å. There is one shorter (2.03 Å) and one longer (2.28 Å) Li(1)-O(3) bond length. Mn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form MnO5 trigonal bipyramids that share corners with four equivalent Al(1)O4 tetrahedra, corners with four equivalent Li(1)O4 trigonal pyramids, an edgeedge with one Al(1)O4 tetrahedra, edges with two equivalent Mn(1)O5 trigonal bipyramids, and an edgeedge with one Li(1)O4 trigonal pyramid. The Mn(1)-O(3) bond length is 2.25 Å. There is one shorter (2.11 Å) and one longer (2.15 Å) Mn(1)-O(1) bond length. There is one shorter (2.11 Å) and one longer (2.22 Å) Mn(1)-O(2) bond length. Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AlO4 tetrahedra that share corners with four equivalent Mn(1)O5 trigonal bipyramids, corners with six equivalent Li(1)O4 trigonal pyramids, an edgeedge with one Al(1)O4 tetrahedra, and an edgeedge with one Mn(1)O5 trigonal bipyramid. The Al(1)-O(1) bond length is 1.75 Å. The Al(1)-O(2) bond length is 1.76 Å. There is one shorter (1.82 Å) and one longer (1.89 Å) Al(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one Al(1) atom to form distorted OLiMn2Al trigonal pyramids that share corners with four equivalent O(3)Li2MnAl2 trigonal bipyramids, corners with six equivalent O(2)LiMn2Al trigonal pyramids, an edgeedge with one O(3)Li2MnAl2 trigonal bipyramid, and an edgeedge with one O(1)LiMn2Al trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Al(1) atom to form OLiMn2Al trigonal pyramids that share corners with four equivalent O(3)Li2MnAl2 trigonal bipyramids, corners with six equivalent O(1)LiMn2Al trigonal pyramids, an edgeedge with one O(3)Li2MnAl2 trigonal bipyramid, and an edgeedge with one O(2)LiMn2Al trigonal pyramid. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Al(1) atoms to form OLi2MnAl2 trigonal bipyramids that share corners with four equivalent O(1)LiMn2Al trigonal pyramids, corners with four equivalent O(2)LiMn2Al trigonal pyramids, edges with two equivalent O(3)Li2MnAl2 trigonal bipyramids, an edgeedge with one O(1)LiMn2Al trigonal pyramid, and an edgeedge with one O(2)LiMn2Al trigonal pyramid.

[CIF] data_LiMnAlO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.773 _cell_length_b 5.782 _cell_length_c 5.802 _cell_angle_alpha 90.856 _cell_angle_beta 119.271 _cell_angle_gamma 119.446 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnAlO3 _chemical_formula_sum 'Li2 Mn2 Al2 O6' _cell_volume 138.553 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.954 0.772 0.882 1.0 Al Al1 1 0.046 0.228 0.118 1.0 Li Li2 1 0.376 0.072 0.611 1.0 Li Li3 1 0.624 0.928 0.389 1.0 Mn Mn4 1 0.686 0.435 0.250 1.0 Mn Mn5 1 0.314 0.565 0.750 1.0 O O6 1 0.055 0.758 0.645 1.0 O O7 1 0.945 0.242 0.355 1.0 O O8 1 0.666 0.452 0.878 1.0 O O9 1 0.334 0.548 0.122 1.0 O O10 1 0.269 0.053 0.219 1.0 O O11 1 0.731 0.947 0.781 1.0 [/CIF]

LiVO2

P4/mmm

tetragonal

LiVO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent V(1)O6 octahedra. The corner-sharing octahedra are not tilted. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and four equivalent V(1) atoms to form OLi2V4 octahedra that share corners with six equivalent O(1)Li2V4 octahedra, edges with four equivalent O(1)Li2V4 octahedra, and edges with eight equivalent O(2)Li4V2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Li(1) and two equivalent V(1) atoms to form OLi4V2 octahedra that share corners with six equivalent O(2)Li4V2 octahedra, edges with four equivalent O(2)Li4V2 octahedra, and edges with eight equivalent O(1)Li2V4 octahedra. The corner-sharing octahedra are not tilted.

LiVO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent V(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both Li(1)-O(1) bond lengths are 1.96 Å. All Li(1)-O(2) bond lengths are 2.14 Å. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both V(1)-O(2) bond lengths are 1.96 Å. All V(1)-O(1) bond lengths are 2.14 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and four equivalent V(1) atoms to form OLi2V4 octahedra that share corners with six equivalent O(1)Li2V4 octahedra, edges with four equivalent O(1)Li2V4 octahedra, and edges with eight equivalent O(2)Li4V2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Li(1) and two equivalent V(1) atoms to form OLi4V2 octahedra that share corners with six equivalent O(2)Li4V2 octahedra, edges with four equivalent O(2)Li4V2 octahedra, and edges with eight equivalent O(1)Li2V4 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_LiVO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.030 _cell_length_b 3.030 _cell_length_c 3.918 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVO2 _chemical_formula_sum 'Li1 V1 O2' _cell_volume 35.959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 V V1 1 0.500 0.500 0.500 1.0 O O2 1 0.000 0.000 0.500 1.0 O O3 1 0.500 0.500 0.000 1.0 [/CIF]

CrN4H13O(H2O)2Cl2

P-1

triclinic

CrN4H13O(H2O)2Cl2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid atoms, four water molecules, and one CrN4H13O cluster. In the CrN4H13O cluster, Cr(1) is bonded to one N(1), one N(2), one N(3), one N(4), and two equivalent O(3) atoms to form edge-sharing CrN4O2 octahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one H(5), one H(6), and one H(7) atom. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one H(10), one H(8), and one H(9) atom. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one H(15), one H(16), and one H(17) atom. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one H(12), one H(13), and one H(14) atom. There are thirteen inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(6) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(7) is bonded in a single-bond geometry to one N(1) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one N(2) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one N(2) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one N(2) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one O(3) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one N(4) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one N(4) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one N(4) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one N(3) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one N(3) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one N(3) atom. O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr(1) and one H(11) atom.

CrN4H13O(H2O)2Cl2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid atoms, four water molecules, and one CrN4H13O cluster. In the CrN4H13O cluster, Cr(1) is bonded to one N(1), one N(2), one N(3), one N(4), and two equivalent O(3) atoms to form edge-sharing CrN4O2 octahedra. The Cr(1)-N(1) bond length is 2.12 Å. The Cr(1)-N(2) bond length is 2.11 Å. The Cr(1)-N(3) bond length is 2.11 Å. The Cr(1)-N(4) bond length is 2.12 Å. Both Cr(1)-O(3) bond lengths are 2.01 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one H(5), one H(6), and one H(7) atom. The N(1)-H(5) bond length is 1.03 Å. The N(1)-H(6) bond length is 1.03 Å. The N(1)-H(7) bond length is 1.03 Å. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one H(10), one H(8), and one H(9) atom. The N(2)-H(10) bond length is 1.03 Å. The N(2)-H(8) bond length is 1.04 Å. The N(2)-H(9) bond length is 1.03 Å. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one H(15), one H(16), and one H(17) atom. The N(3)-H(15) bond length is 1.03 Å. The N(3)-H(16) bond length is 1.03 Å. The N(3)-H(17) bond length is 1.03 Å. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one H(12), one H(13), and one H(14) atom. The N(4)-H(12) bond length is 1.03 Å. The N(4)-H(13) bond length is 1.03 Å. The N(4)-H(14) bond length is 1.03 Å. There are thirteen inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(6) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(7) is bonded in a single-bond geometry to one N(1) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one N(2) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one N(2) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one N(2) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one O(3) atom. The H(11)-O(3) bond length is 0.99 Å. In the eighth H site, H(12) is bonded in a single-bond geometry to one N(4) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one N(4) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one N(4) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one N(3) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one N(3) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one N(3) atom. O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr(1) and one H(11) atom.

[CIF] data_CrH17N4Cl2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.836 _cell_length_b 7.931 _cell_length_c 10.448 _cell_angle_alpha 92.583 _cell_angle_beta 106.140 _cell_angle_gamma 105.674 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrH17N4Cl2O3 _chemical_formula_sum 'Cr2 H34 N8 Cl4 O6' _cell_volume 519.471 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.989 0.992 0.850 1.0 Cr Cr1 1 0.011 0.008 0.150 1.0 H H2 1 0.540 0.328 0.593 1.0 H H3 1 0.460 0.672 0.407 1.0 H H4 1 0.745 0.390 0.548 1.0 H H5 1 0.255 0.610 0.452 1.0 H H6 1 0.606 0.328 0.159 1.0 H H7 1 0.394 0.672 0.841 1.0 H H8 1 0.672 0.428 0.307 1.0 H H9 1 0.328 0.572 0.693 1.0 H H10 1 0.256 0.887 0.734 1.0 H H11 1 0.744 0.113 0.266 1.0 H H12 1 0.191 0.058 0.664 1.0 H H13 1 0.809 0.942 0.336 1.0 H H14 1 0.363 0.092 0.815 1.0 H H15 1 0.637 0.908 0.185 1.0 H H16 1 0.712 0.083 0.642 1.0 H H17 1 0.288 0.917 0.358 1.0 H H18 1 0.762 0.900 0.592 1.0 H H19 1 0.238 0.100 0.408 1.0 H H20 1 0.604 0.886 0.687 1.0 H H21 1 0.396 0.114 0.313 1.0 H H22 1 0.268 0.913 0.040 1.0 H H23 1 0.732 0.087 0.960 1.0 H H24 1 0.111 0.331 0.279 1.0 H H25 1 0.889 0.669 0.721 1.0 H H26 1 0.243 0.345 0.169 1.0 H H27 1 0.757 0.655 0.831 1.0 H H28 1 0.986 0.335 0.119 1.0 H H29 1 0.014 0.665 0.881 1.0 H H30 1 0.923 0.700 0.242 1.0 H H31 1 0.077 0.300 0.758 1.0 H H32 1 0.787 0.663 0.081 1.0 H H33 1 0.213 0.337 0.919 1.0 H H34 1 0.046 0.681 0.129 1.0 H H35 1 0.954 0.319 0.871 1.0 N N36 1 0.224 0.004 0.752 1.0 N N37 1 0.776 0.996 0.248 1.0 N N38 1 0.739 0.967 0.671 1.0 N N39 1 0.261 0.033 0.329 1.0 N N40 1 0.069 0.269 0.851 1.0 N N41 1 0.931 0.731 0.149 1.0 N N42 1 0.902 0.713 0.818 1.0 N N43 1 0.098 0.287 0.182 1.0 Cl Cl44 1 0.809 0.674 0.453 1.0 Cl Cl45 1 0.191 0.326 0.547 1.0 Cl Cl46 1 0.652 0.330 0.958 1.0 Cl Cl47 1 0.348 0.670 0.042 1.0 O O48 1 0.681 0.310 0.604 1.0 O O49 1 0.319 0.690 0.396 1.0 O O50 1 0.604 0.311 0.252 1.0 O O51 1 0.396 0.689 0.748 1.0 O O52 1 0.800 0.990 0.968 1.0 O O53 1 0.200 0.010 0.032 1.0 [/CIF]

Ba4Sr4CoCu7O24

Cm

monoclinic

Ba4Sr4CoCu7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(1), one O(12), one O(14), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(11) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Cu(2)O6 octahedra, a faceface with one Cu(4)O6 octahedra, a faceface with one Cu(5)O6 octahedra, faces with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Cu(3)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(12), one O(14), two equivalent O(1), two equivalent O(11), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Cu(2)O6 octahedra, a faceface with one Cu(4)O6 octahedra, a faceface with one Cu(5)O6 octahedra, faces with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Cu(3)O6 octahedra. In the third Ba site, Ba(3) is bonded to one O(10), one O(13), two equivalent O(5), two equivalent O(6), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form BaO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Cu(2)O6 octahedra, a faceface with one Cu(4)O6 octahedra, a faceface with one Cu(5)O6 octahedra, faces with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Cu(3)O6 octahedra. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(10), one O(13), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(9) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Cu(2)O6 octahedra, a faceface with one Cu(4)O6 octahedra, a faceface with one Cu(5)O6 octahedra, faces with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Cu(3)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(10), one O(13), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(9) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ba(3)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Cu(2)O6 octahedra, a faceface with one Cu(4)O6 octahedra, a faceface with one Cu(5)O6 octahedra, faces with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Cu(3)O6 octahedra. In the third Sr site, Sr(3) is bonded to one O(12), one O(14), two equivalent O(11), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Cu(2)O6 octahedra, a faceface with one Cu(4)O6 octahedra, a faceface with one Cu(5)O6 octahedra, faces with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Cu(3)O6 octahedra. Co(1) is bonded to one O(10), one O(12), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Cu(3)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Ba(3)O12 cuboctahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(11), one O(2), one O(5), one O(6), and one O(9) atom to form CuO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with two equivalent Cu(3)O6 octahedra, corners with two equivalent Cu(4)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Ba(3)O12 cuboctahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Cu site, Cu(2) is bonded to one O(10), one O(12), two equivalent O(2), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Ba(3)O12 cuboctahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Cu site, Cu(3) is bonded to one O(11), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form CuO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(5)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Ba(3)O12 cuboctahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth Cu site, Cu(4) is bonded to one O(13), one O(14), two equivalent O(1), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent Cu(5)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Ba(3)O12 cuboctahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth Cu site, Cu(5) is bonded to one O(13), one O(14), two equivalent O(3), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent Cu(4)O6 octahedra, corners with four equivalent Cu(3)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Ba(3)O12 cuboctahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), one Sr(1), one Sr(2), one Cu(1), and one Cu(4) atom to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(3)Ba2Sr2Cu2 octahedra, corners with two equivalent O(5)Ba2Sr2Cu2 octahedra, corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(12)Ba3SrCoCu octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, edges with two equivalent O(2)Ba2Sr2Cu2 octahedra, edges with two equivalent O(3)Ba2Sr2Cu2 octahedra, a faceface with one O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(2)Ba2Sr2Cu2 octahedra, a faceface with one O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(6)Ba2Sr2Cu2 octahedra, a faceface with one O(11)Ba3SrCu2 octahedra, a faceface with one O(14)Ba3SrCu2 octahedra, a faceface with one O(13)BaSr3Cu2 octahedra, and a faceface with one O(9)BaSr3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-61°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Sr(1), one Sr(2), one Cu(1), and one Cu(2) atom to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(6)Ba2Sr2Cu2 octahedra, corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with two equivalent O(14)Ba3SrCu2 octahedra, corners with two equivalent O(13)BaSr3Cu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, corners with six equivalent O(3)Ba2Sr2Cu2 octahedra, edges with two equivalent O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(2)Ba2Sr2Cu2 octahedra, a faceface with one O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(6)Ba2Sr2Cu2 octahedra, a faceface with one O(12)Ba3SrCoCu octahedra, a faceface with one O(11)Ba3SrCu2 octahedra, and a faceface with one O(9)BaSr3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), one Sr(1), one Sr(2), one Cu(3), and one Cu(5) atom to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(1)Ba2Sr2Cu2 octahedra, corners with two equivalent O(5)Ba2Sr2Cu2 octahedra, corners with two equivalent O(6)Ba2Sr2Cu2 octahedra, corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(12)Ba3SrCoCu octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, corners with six equivalent O(2)Ba2Sr2Cu2 octahedra, edges with two equivalent O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(3)Ba2Sr2Cu2 octahedra, a faceface with one O(7)Ba2Sr2Cu2 octahedra, a faceface with one O(11)Ba3SrCu2 octahedra, a faceface with one O(14)Ba3SrCu2 octahedra, a faceface with one O(13)BaSr3Cu2 octahedra, and a faceface with one O(9)BaSr3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-63°. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), one Sr(1), one Sr(2), one Co(1), and one Cu(3) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(3), one Sr(1), one Sr(3), one Cu(1), and one Cu(4) atom to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(1)Ba2Sr2Cu2 octahedra, corners with two equivalent O(3)Ba2Sr2Cu2 octahedra, corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(12)Ba3SrCoCu octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, edges with two equivalent O(6)Ba2Sr2Cu2 octahedra, edges with two equivalent O(7)Ba2Sr2Cu2 octahedra, a faceface with one O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(2)Ba2Sr2Cu2 octahedra, a faceface with one O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(6)Ba2Sr2Cu2 octahedra, a faceface with one O(11)Ba3SrCu2 octahedra, a faceface with one O(14)Ba3SrCu2 octahedra, a faceface with one O(13)BaSr3Cu2 octahedra, and a faceface with one O(9)BaSr3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-60°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(3), one Sr(1), one Sr(3), one Cu(1), and one Cu(2) atom to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(2)Ba2Sr2Cu2 octahedra, corners with two equivalent O(3)Ba2Sr2Cu2 octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with two equivalent O(14)Ba3SrCu2 octahedra, corners with two equivalent O(13)BaSr3Cu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, corners with six equivalent O(7)Ba2Sr2Cu2 octahedra, edges with two equivalent O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(2)Ba2Sr2Cu2 octahedra, a faceface with one O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(6)Ba2Sr2Cu2 octahedra, a faceface with one O(12)Ba3SrCoCu octahedra, a faceface with one O(11)Ba3SrCu2 octahedra, and a faceface with one O(9)BaSr3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the seventh O site, O(7) is bonded to one Ba(1), one Ba(3), one Sr(1), one Sr(3), one Cu(3), and one Cu(5) atom to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(1)Ba2Sr2Cu2 octahedra, corners with two equivalent O(2)Ba2Sr2Cu2 octahedra, corners with two equivalent O(3)Ba2Sr2Cu2 octahedra, corners with two equivalent O(5)Ba2Sr2Cu2 octahedra, corners with two equivalent O(12)Ba3SrCoCu octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, corners with six equivalent O(6)Ba2Sr2Cu2 octahedra, edges with two equivalent O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(3)Ba2Sr2Cu2 octahedra, a faceface with one O(7)Ba2Sr2Cu2 octahedra, a faceface with one O(11)Ba3SrCu2 octahedra, a faceface with one O(14)Ba3SrCu2 octahedra, a faceface with one O(13)BaSr3Cu2 octahedra, and a faceface with one O(9)BaSr3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), one Sr(1), one Sr(3), one Co(1), and one Cu(3) atom. In the ninth O site, O(9) is bonded to one Ba(3), one Sr(2), two equivalent Sr(1), one Cu(1), and one Cu(3) atom to form distorted OBaSr3Cu2 octahedra that share corners with two equivalent O(1)Ba2Sr2Cu2 octahedra, corners with two equivalent O(2)Ba2Sr2Cu2 octahedra, corners with two equivalent O(3)Ba2Sr2Cu2 octahedra, corners with two equivalent O(5)Ba2Sr2Cu2 octahedra, corners with two equivalent O(6)Ba2Sr2Cu2 octahedra, corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with four equivalent O(9)BaSr3Cu2 octahedra, edges with two equivalent O(13)BaSr3Cu2 octahedra, a faceface with one O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(2)Ba2Sr2Cu2 octahedra, a faceface with one O(3)Ba2Sr2Cu2 octahedra, a faceface with one O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(6)Ba2Sr2Cu2 octahedra, and a faceface with one O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Ba(3), one Sr(2), two equivalent Sr(1), one Co(1), and one Cu(2) atom. In the eleventh O site, O(11) is bonded to one Ba(2), two equivalent Ba(1), one Sr(3), one Cu(1), and one Cu(3) atom to form distorted OBa3SrCu2 octahedra that share corners with two equivalent O(1)Ba2Sr2Cu2 octahedra, corners with two equivalent O(2)Ba2Sr2Cu2 octahedra, corners with two equivalent O(3)Ba2Sr2Cu2 octahedra, corners with two equivalent O(5)Ba2Sr2Cu2 octahedra, corners with two equivalent O(6)Ba2Sr2Cu2 octahedra, corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, corners with four equivalent O(11)Ba3SrCu2 octahedra, edges with two equivalent O(12)Ba3SrCoCu octahedra, edges with two equivalent O(14)Ba3SrCu2 octahedra, a faceface with one O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(2)Ba2Sr2Cu2 octahedra, a faceface with one O(3)Ba2Sr2Cu2 octahedra, a faceface with one O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(6)Ba2Sr2Cu2 octahedra, and a faceface with one O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the twelfth O site, O(12) is bonded to one Ba(2), two equivalent Ba(1), one Sr(3), one Co(1), and one Cu(2) atom to form distorted OBa3SrCoCu octahedra that share corners with four equivalent O(1)Ba2Sr2Cu2 octahedra, corners with four equivalent O(3)Ba2Sr2Cu2 octahedra, corners with four equivalent O(5)Ba2Sr2Cu2 octahedra, corners with four equivalent O(7)Ba2Sr2Cu2 octahedra, corners with four equivalent O(14)Ba3SrCu2 octahedra, edges with four equivalent O(11)Ba3SrCu2 octahedra, faces with two equivalent O(2)Ba2Sr2Cu2 octahedra, and faces with two equivalent O(6)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-63°. In the thirteenth O site, O(13) is bonded to one Ba(3), one Sr(2), two equivalent Sr(1), one Cu(4), and one Cu(5) atom to form distorted OBaSr3Cu2 octahedra that share corners with two equivalent O(14)Ba3SrCu2 octahedra, corners with four equivalent O(2)Ba2Sr2Cu2 octahedra, corners with four equivalent O(6)Ba2Sr2Cu2 octahedra, edges with four equivalent O(9)BaSr3Cu2 octahedra, faces with two equivalent O(1)Ba2Sr2Cu2 octahedra, faces with two equivalent O(3)Ba2Sr2Cu2 octahedra, faces with two equivalent O(5)Ba2Sr2Cu2 octahedra, and faces with two equivalent O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fourteenth O site, O(14) is bonded to one Ba(2), two equivalent Ba(1), one Sr(3), one Cu(4), and one Cu(5) atom to form distorted OBa3SrCu2 octahedra that share corners with two equivalent O(13)BaSr3Cu2 octahedra, corners with four equivalent O(2)Ba2Sr2Cu2 octahedra, corners with four equivalent O(6)Ba2Sr2Cu2 octahedra, corners with four equivalent O(12)Ba3SrCoCu octahedra, edges with four equivalent O(11)Ba3SrCu2 octahedra, faces with two equivalent O(1)Ba2Sr2Cu2 octahedra, faces with two equivalent O(3)Ba2Sr2Cu2 octahedra, faces with two equivalent O(5)Ba2Sr2Cu2 octahedra, and faces with two equivalent O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.

Ba4Sr4CoCu7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(1), one O(12), one O(14), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(11) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Cu(2)O6 octahedra, a faceface with one Cu(4)O6 octahedra, a faceface with one Cu(5)O6 octahedra, faces with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Cu(3)O6 octahedra. The Ba(1)-O(1) bond length is 2.85 Å. The Ba(1)-O(12) bond length is 2.81 Å. The Ba(1)-O(14) bond length is 2.79 Å. The Ba(1)-O(2) bond length is 2.87 Å. The Ba(1)-O(3) bond length is 2.87 Å. The Ba(1)-O(4) bond length is 2.86 Å. The Ba(1)-O(5) bond length is 2.80 Å. The Ba(1)-O(6) bond length is 2.80 Å. The Ba(1)-O(7) bond length is 2.81 Å. The Ba(1)-O(8) bond length is 2.82 Å. Both Ba(1)-O(11) bond lengths are 2.80 Å. In the second Ba site, Ba(2) is bonded to one O(12), one O(14), two equivalent O(1), two equivalent O(11), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Cu(2)O6 octahedra, a faceface with one Cu(4)O6 octahedra, a faceface with one Cu(5)O6 octahedra, faces with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Cu(3)O6 octahedra. The Ba(2)-O(12) bond length is 2.86 Å. The Ba(2)-O(14) bond length is 2.85 Å. Both Ba(2)-O(1) bond lengths are 2.86 Å. Both Ba(2)-O(11) bond lengths are 2.86 Å. Both Ba(2)-O(2) bond lengths are 2.87 Å. Both Ba(2)-O(3) bond lengths are 2.87 Å. Both Ba(2)-O(4) bond lengths are 2.87 Å. In the third Ba site, Ba(3) is bonded to one O(10), one O(13), two equivalent O(5), two equivalent O(6), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form BaO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Cu(2)O6 octahedra, a faceface with one Cu(4)O6 octahedra, a faceface with one Cu(5)O6 octahedra, faces with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Cu(3)O6 octahedra. The Ba(3)-O(10) bond length is 2.85 Å. The Ba(3)-O(13) bond length is 2.84 Å. Both Ba(3)-O(5) bond lengths are 2.78 Å. Both Ba(3)-O(6) bond lengths are 2.79 Å. Both Ba(3)-O(7) bond lengths are 2.79 Å. Both Ba(3)-O(8) bond lengths are 2.81 Å. Both Ba(3)-O(9) bond lengths are 2.86 Å. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(10), one O(13), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(9) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Cu(2)O6 octahedra, a faceface with one Cu(4)O6 octahedra, a faceface with one Cu(5)O6 octahedra, faces with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Cu(3)O6 octahedra. The Sr(1)-O(1) bond length is 2.71 Å. The Sr(1)-O(10) bond length is 2.83 Å. The Sr(1)-O(13) bond length is 2.77 Å. The Sr(1)-O(2) bond length is 2.73 Å. The Sr(1)-O(3) bond length is 2.73 Å. The Sr(1)-O(4) bond length is 2.78 Å. The Sr(1)-O(5) bond length is 2.76 Å. The Sr(1)-O(6) bond length is 2.79 Å. The Sr(1)-O(7) bond length is 2.79 Å. The Sr(1)-O(8) bond length is 2.81 Å. Both Sr(1)-O(9) bond lengths are 2.80 Å. In the second Sr site, Sr(2) is bonded to one O(10), one O(13), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(9) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ba(3)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Cu(2)O6 octahedra, a faceface with one Cu(4)O6 octahedra, a faceface with one Cu(5)O6 octahedra, faces with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Cu(3)O6 octahedra. The Sr(2)-O(10) bond length is 2.78 Å. The Sr(2)-O(13) bond length is 2.72 Å. Both Sr(2)-O(1) bond lengths are 2.71 Å. Both Sr(2)-O(2) bond lengths are 2.74 Å. Both Sr(2)-O(3) bond lengths are 2.73 Å. Both Sr(2)-O(4) bond lengths are 2.77 Å. Both Sr(2)-O(9) bond lengths are 2.74 Å. In the third Sr site, Sr(3) is bonded to one O(12), one O(14), two equivalent O(11), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Cu(2)O6 octahedra, a faceface with one Cu(4)O6 octahedra, a faceface with one Cu(5)O6 octahedra, faces with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Cu(3)O6 octahedra. The Sr(3)-O(12) bond length is 2.78 Å. The Sr(3)-O(14) bond length is 2.71 Å. Both Sr(3)-O(11) bond lengths are 2.74 Å. Both Sr(3)-O(5) bond lengths are 2.79 Å. Both Sr(3)-O(6) bond lengths are 2.81 Å. Both Sr(3)-O(7) bond lengths are 2.81 Å. Both Sr(3)-O(8) bond lengths are 2.83 Å. Co(1) is bonded to one O(10), one O(12), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Cu(3)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Ba(3)O12 cuboctahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. The Co(1)-O(10) bond length is 1.91 Å. The Co(1)-O(12) bond length is 1.95 Å. Both Co(1)-O(4) bond lengths are 1.93 Å. Both Co(1)-O(8) bond lengths are 1.93 Å. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(11), one O(2), one O(5), one O(6), and one O(9) atom to form CuO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with two equivalent Cu(3)O6 octahedra, corners with two equivalent Cu(4)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Ba(3)O12 cuboctahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-6°. The Cu(1)-O(1) bond length is 1.98 Å. The Cu(1)-O(11) bond length is 1.99 Å. The Cu(1)-O(2) bond length is 1.99 Å. The Cu(1)-O(5) bond length is 1.98 Å. The Cu(1)-O(6) bond length is 1.99 Å. The Cu(1)-O(9) bond length is 1.98 Å. In the second Cu site, Cu(2) is bonded to one O(10), one O(12), two equivalent O(2), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Ba(3)O12 cuboctahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-6°. The Cu(2)-O(10) bond length is 2.03 Å. The Cu(2)-O(12) bond length is 2.04 Å. Both Cu(2)-O(2) bond lengths are 1.97 Å. Both Cu(2)-O(6) bond lengths are 1.97 Å. In the third Cu site, Cu(3) is bonded to one O(11), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form CuO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(5)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Ba(3)O12 cuboctahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. The Cu(3)-O(11) bond length is 1.98 Å. The Cu(3)-O(3) bond length is 1.97 Å. The Cu(3)-O(4) bond length is 2.03 Å. The Cu(3)-O(7) bond length is 1.97 Å. The Cu(3)-O(8) bond length is 2.03 Å. The Cu(3)-O(9) bond length is 1.97 Å. In the fourth Cu site, Cu(4) is bonded to one O(13), one O(14), two equivalent O(1), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent Cu(5)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Ba(3)O12 cuboctahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-5°. The Cu(4)-O(13) bond length is 1.98 Å. The Cu(4)-O(14) bond length is 1.98 Å. Both Cu(4)-O(1) bond lengths are 1.98 Å. Both Cu(4)-O(5) bond lengths are 1.98 Å. In the fifth Cu site, Cu(5) is bonded to one O(13), one O(14), two equivalent O(3), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent Cu(4)O6 octahedra, corners with four equivalent Cu(3)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Ba(3)O12 cuboctahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-5°. The Cu(5)-O(13) bond length is 1.98 Å. The Cu(5)-O(14) bond length is 1.98 Å. Both Cu(5)-O(3) bond lengths are 1.99 Å. Both Cu(5)-O(7) bond lengths are 1.99 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), one Sr(1), one Sr(2), one Cu(1), and one Cu(4) atom to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(3)Ba2Sr2Cu2 octahedra, corners with two equivalent O(5)Ba2Sr2Cu2 octahedra, corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(12)Ba3SrCoCu octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, edges with two equivalent O(2)Ba2Sr2Cu2 octahedra, edges with two equivalent O(3)Ba2Sr2Cu2 octahedra, a faceface with one O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(2)Ba2Sr2Cu2 octahedra, a faceface with one O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(6)Ba2Sr2Cu2 octahedra, a faceface with one O(11)Ba3SrCu2 octahedra, a faceface with one O(14)Ba3SrCu2 octahedra, a faceface with one O(13)BaSr3Cu2 octahedra, and a faceface with one O(9)BaSr3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-61°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Sr(1), one Sr(2), one Cu(1), and one Cu(2) atom to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(6)Ba2Sr2Cu2 octahedra, corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with two equivalent O(14)Ba3SrCu2 octahedra, corners with two equivalent O(13)BaSr3Cu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, corners with six equivalent O(3)Ba2Sr2Cu2 octahedra, edges with two equivalent O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(2)Ba2Sr2Cu2 octahedra, a faceface with one O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(6)Ba2Sr2Cu2 octahedra, a faceface with one O(12)Ba3SrCoCu octahedra, a faceface with one O(11)Ba3SrCu2 octahedra, and a faceface with one O(9)BaSr3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), one Sr(1), one Sr(2), one Cu(3), and one Cu(5) atom to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(1)Ba2Sr2Cu2 octahedra, corners with two equivalent O(5)Ba2Sr2Cu2 octahedra, corners with two equivalent O(6)Ba2Sr2Cu2 octahedra, corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(12)Ba3SrCoCu octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, corners with six equivalent O(2)Ba2Sr2Cu2 octahedra, edges with two equivalent O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(3)Ba2Sr2Cu2 octahedra, a faceface with one O(7)Ba2Sr2Cu2 octahedra, a faceface with one O(11)Ba3SrCu2 octahedra, a faceface with one O(14)Ba3SrCu2 octahedra, a faceface with one O(13)BaSr3Cu2 octahedra, and a faceface with one O(9)BaSr3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-63°. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), one Sr(1), one Sr(2), one Co(1), and one Cu(3) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(3), one Sr(1), one Sr(3), one Cu(1), and one Cu(4) atom to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(1)Ba2Sr2Cu2 octahedra, corners with two equivalent O(3)Ba2Sr2Cu2 octahedra, corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(12)Ba3SrCoCu octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, edges with two equivalent O(6)Ba2Sr2Cu2 octahedra, edges with two equivalent O(7)Ba2Sr2Cu2 octahedra, a faceface with one O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(2)Ba2Sr2Cu2 octahedra, a faceface with one O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(6)Ba2Sr2Cu2 octahedra, a faceface with one O(11)Ba3SrCu2 octahedra, a faceface with one O(14)Ba3SrCu2 octahedra, a faceface with one O(13)BaSr3Cu2 octahedra, and a faceface with one O(9)BaSr3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-60°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(3), one Sr(1), one Sr(3), one Cu(1), and one Cu(2) atom to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(2)Ba2Sr2Cu2 octahedra, corners with two equivalent O(3)Ba2Sr2Cu2 octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with two equivalent O(14)Ba3SrCu2 octahedra, corners with two equivalent O(13)BaSr3Cu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, corners with six equivalent O(7)Ba2Sr2Cu2 octahedra, edges with two equivalent O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(2)Ba2Sr2Cu2 octahedra, a faceface with one O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(6)Ba2Sr2Cu2 octahedra, a faceface with one O(12)Ba3SrCoCu octahedra, a faceface with one O(11)Ba3SrCu2 octahedra, and a faceface with one O(9)BaSr3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the seventh O site, O(7) is bonded to one Ba(1), one Ba(3), one Sr(1), one Sr(3), one Cu(3), and one Cu(5) atom to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(1)Ba2Sr2Cu2 octahedra, corners with two equivalent O(2)Ba2Sr2Cu2 octahedra, corners with two equivalent O(3)Ba2Sr2Cu2 octahedra, corners with two equivalent O(5)Ba2Sr2Cu2 octahedra, corners with two equivalent O(12)Ba3SrCoCu octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, corners with six equivalent O(6)Ba2Sr2Cu2 octahedra, edges with two equivalent O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(3)Ba2Sr2Cu2 octahedra, a faceface with one O(7)Ba2Sr2Cu2 octahedra, a faceface with one O(11)Ba3SrCu2 octahedra, a faceface with one O(14)Ba3SrCu2 octahedra, a faceface with one O(13)BaSr3Cu2 octahedra, and a faceface with one O(9)BaSr3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), one Sr(1), one Sr(3), one Co(1), and one Cu(3) atom. In the ninth O site, O(9) is bonded to one Ba(3), one Sr(2), two equivalent Sr(1), one Cu(1), and one Cu(3) atom to form distorted OBaSr3Cu2 octahedra that share corners with two equivalent O(1)Ba2Sr2Cu2 octahedra, corners with two equivalent O(2)Ba2Sr2Cu2 octahedra, corners with two equivalent O(3)Ba2Sr2Cu2 octahedra, corners with two equivalent O(5)Ba2Sr2Cu2 octahedra, corners with two equivalent O(6)Ba2Sr2Cu2 octahedra, corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(11)Ba3SrCu2 octahedra, corners with four equivalent O(9)BaSr3Cu2 octahedra, edges with two equivalent O(13)BaSr3Cu2 octahedra, a faceface with one O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(2)Ba2Sr2Cu2 octahedra, a faceface with one O(3)Ba2Sr2Cu2 octahedra, a faceface with one O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(6)Ba2Sr2Cu2 octahedra, and a faceface with one O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Ba(3), one Sr(2), two equivalent Sr(1), one Co(1), and one Cu(2) atom. In the eleventh O site, O(11) is bonded to one Ba(2), two equivalent Ba(1), one Sr(3), one Cu(1), and one Cu(3) atom to form distorted OBa3SrCu2 octahedra that share corners with two equivalent O(1)Ba2Sr2Cu2 octahedra, corners with two equivalent O(2)Ba2Sr2Cu2 octahedra, corners with two equivalent O(3)Ba2Sr2Cu2 octahedra, corners with two equivalent O(5)Ba2Sr2Cu2 octahedra, corners with two equivalent O(6)Ba2Sr2Cu2 octahedra, corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(9)BaSr3Cu2 octahedra, corners with four equivalent O(11)Ba3SrCu2 octahedra, edges with two equivalent O(12)Ba3SrCoCu octahedra, edges with two equivalent O(14)Ba3SrCu2 octahedra, a faceface with one O(1)Ba2Sr2Cu2 octahedra, a faceface with one O(2)Ba2Sr2Cu2 octahedra, a faceface with one O(3)Ba2Sr2Cu2 octahedra, a faceface with one O(5)Ba2Sr2Cu2 octahedra, a faceface with one O(6)Ba2Sr2Cu2 octahedra, and a faceface with one O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the twelfth O site, O(12) is bonded to one Ba(2), two equivalent Ba(1), one Sr(3), one Co(1), and one Cu(2) atom to form distorted OBa3SrCoCu octahedra that share corners with four equivalent O(1)Ba2Sr2Cu2 octahedra, corners with four equivalent O(3)Ba2Sr2Cu2 octahedra, corners with four equivalent O(5)Ba2Sr2Cu2 octahedra, corners with four equivalent O(7)Ba2Sr2Cu2 octahedra, corners with four equivalent O(14)Ba3SrCu2 octahedra, edges with four equivalent O(11)Ba3SrCu2 octahedra, faces with two equivalent O(2)Ba2Sr2Cu2 octahedra, and faces with two equivalent O(6)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-63°. In the thirteenth O site, O(13) is bonded to one Ba(3), one Sr(2), two equivalent Sr(1), one Cu(4), and one Cu(5) atom to form distorted OBaSr3Cu2 octahedra that share corners with two equivalent O(14)Ba3SrCu2 octahedra, corners with four equivalent O(2)Ba2Sr2Cu2 octahedra, corners with four equivalent O(6)Ba2Sr2Cu2 octahedra, edges with four equivalent O(9)BaSr3Cu2 octahedra, faces with two equivalent O(1)Ba2Sr2Cu2 octahedra, faces with two equivalent O(3)Ba2Sr2Cu2 octahedra, faces with two equivalent O(5)Ba2Sr2Cu2 octahedra, and faces with two equivalent O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fourteenth O site, O(14) is bonded to one Ba(2), two equivalent Ba(1), one Sr(3), one Cu(4), and one Cu(5) atom to form distorted OBa3SrCu2 octahedra that share corners with two equivalent O(13)BaSr3Cu2 octahedra, corners with four equivalent O(2)Ba2Sr2Cu2 octahedra, corners with four equivalent O(6)Ba2Sr2Cu2 octahedra, corners with four equivalent O(12)Ba3SrCoCu octahedra, edges with four equivalent O(11)Ba3SrCu2 octahedra, faces with two equivalent O(1)Ba2Sr2Cu2 octahedra, faces with two equivalent O(3)Ba2Sr2Cu2 octahedra, faces with two equivalent O(5)Ba2Sr2Cu2 octahedra, and faces with two equivalent O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.

[CIF] data_Ba4Sr4CoCu7O24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.917 _cell_length_b 7.917 _cell_length_c 7.921 _cell_angle_alpha 89.934 _cell_angle_beta 89.934 _cell_angle_gamma 90.010 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Sr4CoCu7O24 _chemical_formula_sum 'Ba4 Sr4 Co1 Cu7 O24' _cell_volume 496.430 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.251 0.749 0.751 1.0 Ba Ba1 1 0.251 0.251 0.752 1.0 Ba Ba2 1 0.749 0.749 0.249 1.0 Ba Ba3 1 0.749 0.251 0.751 1.0 Sr Sr4 1 0.252 0.748 0.248 1.0 Sr Sr5 1 0.252 0.252 0.248 1.0 Sr Sr6 1 0.748 0.252 0.248 1.0 Sr Sr7 1 0.748 0.748 0.752 1.0 Co Co8 1 0.000 0.000 0.497 1.0 Cu Cu9 1 1.000 0.500 0.000 1.0 Cu Cu10 1 1.000 1.000 1.000 1.0 Cu Cu11 1 1.000 0.500 0.499 1.0 Cu Cu12 1 0.500 0.500 0.000 1.0 Cu Cu13 1 0.500 1.000 0.000 1.0 Cu Cu14 1 0.500 0.500 0.500 1.0 Cu Cu15 1 0.500 1.000 0.499 1.0 O O16 1 0.250 0.500 0.012 1.0 O O17 1 0.249 1.000 0.012 1.0 O O18 1 0.249 0.500 0.488 1.0 O O19 1 0.244 1.000 0.491 1.0 O O20 1 0.750 0.500 0.002 1.0 O O21 1 0.751 0.000 0.001 1.0 O O22 1 0.751 0.500 0.498 1.0 O O23 1 0.756 0.000 0.498 1.0 O O24 1 0.005 0.495 0.251 1.0 O O25 1 0.004 0.004 0.256 1.0 O O26 1 0.994 0.506 0.749 1.0 O O27 1 0.996 0.996 0.743 1.0 O O28 1 0.495 0.495 0.250 1.0 O O29 1 0.495 0.005 0.251 1.0 O O30 1 0.506 0.506 0.750 1.0 O O31 1 0.506 0.994 0.749 1.0 O O32 1 0.000 0.751 0.001 1.0 O O33 1 1.000 0.249 0.012 1.0 O O34 1 0.000 0.756 0.498 1.0 O O35 1 1.000 0.244 0.491 1.0 O O36 1 0.500 0.750 0.002 1.0 O O37 1 0.500 0.250 0.012 1.0 O O38 1 0.500 0.751 0.498 1.0 O O39 1 0.500 0.249 0.488 1.0 [/CIF]

Pr2Ni12P7

Pm

monoclinic

Pr2Ni12P7 crystallizes in the monoclinic Pm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 18-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one Ni(5), one Ni(6), two equivalent Ni(7), two equivalent Ni(8), two equivalent Ni(9), two equivalent P(4), two equivalent P(5), and two equivalent P(6) atoms. In the second Pr site, Pr(2) is bonded in a 15-coordinate geometry to one Ni(7), one Ni(8), one Ni(9), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. There are twelve inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Pr(2), one P(1), one P(3), and two equivalent P(5) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Pr(2), one P(1), one P(2), and two equivalent P(6) atoms. In the third Ni site, Ni(3) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Pr(2), one P(2), one P(3), and two equivalent P(4) atoms. In the fourth Ni site, Ni(4) is bonded to one Pr(1), one P(1), one P(7), and two equivalent P(4) atoms to form distorted NiPrP4 tetrahedra that share corners with two equivalent Ni(9)Pr3P4 tetrahedra, corners with two equivalent Ni(4)PrP4 tetrahedra, corners with two equivalent Ni(5)PrP4 tetrahedra, corners with two equivalent Ni(6)PrP4 tetrahedra, edges with two equivalent Ni(8)Pr3P4 tetrahedra, and faces with two equivalent Ni(7)Pr3P4 tetrahedra. In the fifth Ni site, Ni(5) is bonded to one Pr(1), one P(2), one P(7), and two equivalent P(5) atoms to form distorted NiPrP4 tetrahedra that share corners with two equivalent Ni(7)Pr3P4 tetrahedra, corners with two equivalent Ni(4)PrP4 tetrahedra, corners with two equivalent Ni(5)PrP4 tetrahedra, corners with two equivalent Ni(6)PrP4 tetrahedra, edges with two equivalent Ni(9)Pr3P4 tetrahedra, and faces with two equivalent Ni(8)Pr3P4 tetrahedra. In the sixth Ni site, Ni(6) is bonded to one Pr(1), one P(3), one P(7), and two equivalent P(6) atoms to form distorted NiPrP4 tetrahedra that share corners with two equivalent Ni(8)Pr3P4 tetrahedra, corners with two equivalent Ni(4)PrP4 tetrahedra, corners with two equivalent Ni(5)PrP4 tetrahedra, corners with two equivalent Ni(6)PrP4 tetrahedra, edges with two equivalent Ni(7)Pr3P4 tetrahedra, and faces with two equivalent Ni(9)Pr3P4 tetrahedra. In the seventh Ni site, Ni(7) is bonded to one Pr(2), two equivalent Pr(1), one P(4), one P(6), and two equivalent P(1) atoms to form distorted NiPr3P4 tetrahedra that share corners with two equivalent Ni(5)PrP4 tetrahedra, corners with three equivalent Ni(8)Pr3P4 tetrahedra, corners with three equivalent Ni(9)Pr3P4 tetrahedra, edges with two equivalent Ni(7)Pr3P4 tetrahedra, edges with two equivalent Ni(6)PrP4 tetrahedra, a faceface with one Ni(8)Pr3P4 tetrahedra, a faceface with one Ni(9)Pr3P4 tetrahedra, and faces with two equivalent Ni(4)PrP4 tetrahedra. In the eighth Ni site, Ni(8) is bonded to one Pr(2), two equivalent Pr(1), one P(4), one P(5), and two equivalent P(2) atoms to form distorted NiPr3P4 tetrahedra that share corners with two equivalent Ni(6)PrP4 tetrahedra, corners with three equivalent Ni(7)Pr3P4 tetrahedra, corners with three equivalent Ni(9)Pr3P4 tetrahedra, edges with two equivalent Ni(8)Pr3P4 tetrahedra, edges with two equivalent Ni(4)PrP4 tetrahedra, a faceface with one Ni(7)Pr3P4 tetrahedra, a faceface with one Ni(9)Pr3P4 tetrahedra, and faces with two equivalent Ni(5)PrP4 tetrahedra. In the ninth Ni site, Ni(9) is bonded to one Pr(2), two equivalent Pr(1), one P(5), one P(6), and two equivalent P(3) atoms to form distorted NiPr3P4 tetrahedra that share corners with two equivalent Ni(4)PrP4 tetrahedra, corners with three equivalent Ni(7)Pr3P4 tetrahedra, corners with three equivalent Ni(8)Pr3P4 tetrahedra, edges with two equivalent Ni(9)Pr3P4 tetrahedra, edges with two equivalent Ni(5)PrP4 tetrahedra, a faceface with one Ni(7)Pr3P4 tetrahedra, a faceface with one Ni(8)Pr3P4 tetrahedra, and faces with two equivalent Ni(6)PrP4 tetrahedra. In the tenth Ni site, Ni(10) is bonded in a 5-coordinate geometry to one P(5), two equivalent P(1), and two equivalent P(7) atoms. In the eleventh Ni site, Ni(11) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(2), and two equivalent P(7) atoms. In the twelfth Ni site, Ni(12) is bonded in a 5-coordinate geometry to one P(4), two equivalent P(3), and two equivalent P(7) atoms. There are seven inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Pr(2), one Ni(1), one Ni(2), one Ni(4), two equivalent Ni(10), and two equivalent Ni(7) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Pr(2), one Ni(2), one Ni(3), one Ni(5), two equivalent Ni(11), and two equivalent Ni(8) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Pr(2), one Ni(1), one Ni(3), one Ni(6), two equivalent Ni(12), and two equivalent Ni(9) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to two equivalent Pr(1), one Ni(12), one Ni(7), one Ni(8), two equivalent Ni(3), and two equivalent Ni(4) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to two equivalent Pr(1), one Ni(10), one Ni(8), one Ni(9), two equivalent Ni(1), and two equivalent Ni(5) atoms. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to two equivalent Pr(1), one Ni(11), one Ni(7), one Ni(9), two equivalent Ni(2), and two equivalent Ni(6) atoms. In the seventh P site, P(7) is bonded in a 9-coordinate geometry to one Ni(4), one Ni(5), one Ni(6), two equivalent Ni(10), two equivalent Ni(11), and two equivalent Ni(12) atoms.

Pr2Ni12P7 crystallizes in the monoclinic Pm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 18-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one Ni(5), one Ni(6), two equivalent Ni(7), two equivalent Ni(8), two equivalent Ni(9), two equivalent P(4), two equivalent P(5), and two equivalent P(6) atoms. The Pr(1)-Ni(1) bond length is 3.22 Å. The Pr(1)-Ni(2) bond length is 3.21 Å. The Pr(1)-Ni(3) bond length is 3.22 Å. The Pr(1)-Ni(4) bond length is 3.13 Å. The Pr(1)-Ni(5) bond length is 3.13 Å. The Pr(1)-Ni(6) bond length is 3.12 Å. Both Pr(1)-Ni(7) bond lengths are 3.06 Å. Both Pr(1)-Ni(8) bond lengths are 3.07 Å. Both Pr(1)-Ni(9) bond lengths are 3.06 Å. Both Pr(1)-P(4) bond lengths are 2.97 Å. Both Pr(1)-P(5) bond lengths are 2.96 Å. Both Pr(1)-P(6) bond lengths are 2.96 Å. In the second Pr site, Pr(2) is bonded in a 15-coordinate geometry to one Ni(7), one Ni(8), one Ni(9), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. The Pr(2)-Ni(7) bond length is 3.14 Å. The Pr(2)-Ni(8) bond length is 3.15 Å. The Pr(2)-Ni(9) bond length is 3.14 Å. Both Pr(2)-Ni(1) bond lengths are 3.00 Å. Both Pr(2)-Ni(2) bond lengths are 3.01 Å. Both Pr(2)-Ni(3) bond lengths are 3.00 Å. Both Pr(2)-P(1) bond lengths are 2.94 Å. Both Pr(2)-P(2) bond lengths are 2.94 Å. Both Pr(2)-P(3) bond lengths are 2.93 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Pr(2), one P(1), one P(3), and two equivalent P(5) atoms. The Ni(1)-P(1) bond length is 2.30 Å. The Ni(1)-P(3) bond length is 2.30 Å. Both Ni(1)-P(5) bond lengths are 2.32 Å. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Pr(2), one P(1), one P(2), and two equivalent P(6) atoms. The Ni(2)-P(1) bond length is 2.30 Å. The Ni(2)-P(2) bond length is 2.31 Å. Both Ni(2)-P(6) bond lengths are 2.32 Å. In the third Ni site, Ni(3) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Pr(2), one P(2), one P(3), and two equivalent P(4) atoms. The Ni(3)-P(2) bond length is 2.29 Å. The Ni(3)-P(3) bond length is 2.31 Å. Both Ni(3)-P(4) bond lengths are 2.32 Å. In the fourth Ni site, Ni(4) is bonded to one Pr(1), one P(1), one P(7), and two equivalent P(4) atoms to form distorted NiPrP4 tetrahedra that share corners with two equivalent Ni(9)Pr3P4 tetrahedra, corners with two equivalent Ni(4)PrP4 tetrahedra, corners with two equivalent Ni(5)PrP4 tetrahedra, corners with two equivalent Ni(6)PrP4 tetrahedra, edges with two equivalent Ni(8)Pr3P4 tetrahedra, and faces with two equivalent Ni(7)Pr3P4 tetrahedra. The Ni(4)-P(1) bond length is 2.23 Å. The Ni(4)-P(7) bond length is 2.15 Å. Both Ni(4)-P(4) bond lengths are 2.35 Å. In the fifth Ni site, Ni(5) is bonded to one Pr(1), one P(2), one P(7), and two equivalent P(5) atoms to form distorted NiPrP4 tetrahedra that share corners with two equivalent Ni(7)Pr3P4 tetrahedra, corners with two equivalent Ni(4)PrP4 tetrahedra, corners with two equivalent Ni(5)PrP4 tetrahedra, corners with two equivalent Ni(6)PrP4 tetrahedra, edges with two equivalent Ni(9)Pr3P4 tetrahedra, and faces with two equivalent Ni(8)Pr3P4 tetrahedra. The Ni(5)-P(2) bond length is 2.23 Å. The Ni(5)-P(7) bond length is 2.13 Å. Both Ni(5)-P(5) bond lengths are 2.36 Å. In the sixth Ni site, Ni(6) is bonded to one Pr(1), one P(3), one P(7), and two equivalent P(6) atoms to form distorted NiPrP4 tetrahedra that share corners with two equivalent Ni(8)Pr3P4 tetrahedra, corners with two equivalent Ni(4)PrP4 tetrahedra, corners with two equivalent Ni(5)PrP4 tetrahedra, corners with two equivalent Ni(6)PrP4 tetrahedra, edges with two equivalent Ni(7)Pr3P4 tetrahedra, and faces with two equivalent Ni(9)Pr3P4 tetrahedra. The Ni(6)-P(3) bond length is 2.23 Å. The Ni(6)-P(7) bond length is 2.14 Å. Both Ni(6)-P(6) bond lengths are 2.35 Å. In the seventh Ni site, Ni(7) is bonded to one Pr(2), two equivalent Pr(1), one P(4), one P(6), and two equivalent P(1) atoms to form distorted NiPr3P4 tetrahedra that share corners with two equivalent Ni(5)PrP4 tetrahedra, corners with three equivalent Ni(8)Pr3P4 tetrahedra, corners with three equivalent Ni(9)Pr3P4 tetrahedra, edges with two equivalent Ni(7)Pr3P4 tetrahedra, edges with two equivalent Ni(6)PrP4 tetrahedra, a faceface with one Ni(8)Pr3P4 tetrahedra, a faceface with one Ni(9)Pr3P4 tetrahedra, and faces with two equivalent Ni(4)PrP4 tetrahedra. The Ni(7)-P(4) bond length is 2.41 Å. The Ni(7)-P(6) bond length is 2.31 Å. Both Ni(7)-P(1) bond lengths are 2.30 Å. In the eighth Ni site, Ni(8) is bonded to one Pr(2), two equivalent Pr(1), one P(4), one P(5), and two equivalent P(2) atoms to form distorted NiPr3P4 tetrahedra that share corners with two equivalent Ni(6)PrP4 tetrahedra, corners with three equivalent Ni(7)Pr3P4 tetrahedra, corners with three equivalent Ni(9)Pr3P4 tetrahedra, edges with two equivalent Ni(8)Pr3P4 tetrahedra, edges with two equivalent Ni(4)PrP4 tetrahedra, a faceface with one Ni(7)Pr3P4 tetrahedra, a faceface with one Ni(9)Pr3P4 tetrahedra, and faces with two equivalent Ni(5)PrP4 tetrahedra. The Ni(8)-P(4) bond length is 2.31 Å. The Ni(8)-P(5) bond length is 2.41 Å. Both Ni(8)-P(2) bond lengths are 2.29 Å. In the ninth Ni site, Ni(9) is bonded to one Pr(2), two equivalent Pr(1), one P(5), one P(6), and two equivalent P(3) atoms to form distorted NiPr3P4 tetrahedra that share corners with two equivalent Ni(4)PrP4 tetrahedra, corners with three equivalent Ni(7)Pr3P4 tetrahedra, corners with three equivalent Ni(8)Pr3P4 tetrahedra, edges with two equivalent Ni(9)Pr3P4 tetrahedra, edges with two equivalent Ni(5)PrP4 tetrahedra, a faceface with one Ni(7)Pr3P4 tetrahedra, a faceface with one Ni(8)Pr3P4 tetrahedra, and faces with two equivalent Ni(6)PrP4 tetrahedra. The Ni(9)-P(5) bond length is 2.31 Å. The Ni(9)-P(6) bond length is 2.39 Å. Both Ni(9)-P(3) bond lengths are 2.30 Å. In the tenth Ni site, Ni(10) is bonded in a 5-coordinate geometry to one P(5), two equivalent P(1), and two equivalent P(7) atoms. The Ni(10)-P(5) bond length is 2.28 Å. Both Ni(10)-P(1) bond lengths are 2.59 Å. Both Ni(10)-P(7) bond lengths are 2.52 Å. In the eleventh Ni site, Ni(11) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(2), and two equivalent P(7) atoms. The Ni(11)-P(6) bond length is 2.29 Å. Both Ni(11)-P(2) bond lengths are 2.60 Å. Both Ni(11)-P(7) bond lengths are 2.51 Å. In the twelfth Ni site, Ni(12) is bonded in a 5-coordinate geometry to one P(4), two equivalent P(3), and two equivalent P(7) atoms. The Ni(12)-P(4) bond length is 2.29 Å. Both Ni(12)-P(3) bond lengths are 2.59 Å. Both Ni(12)-P(7) bond lengths are 2.52 Å. There are seven inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Pr(2), one Ni(1), one Ni(2), one Ni(4), two equivalent Ni(10), and two equivalent Ni(7) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Pr(2), one Ni(2), one Ni(3), one Ni(5), two equivalent Ni(11), and two equivalent Ni(8) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Pr(2), one Ni(1), one Ni(3), one Ni(6), two equivalent Ni(12), and two equivalent Ni(9) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to two equivalent Pr(1), one Ni(12), one Ni(7), one Ni(8), two equivalent Ni(3), and two equivalent Ni(4) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to two equivalent Pr(1), one Ni(10), one Ni(8), one Ni(9), two equivalent Ni(1), and two equivalent Ni(5) atoms. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to two equivalent Pr(1), one Ni(11), one Ni(7), one Ni(9), two equivalent Ni(2), and two equivalent Ni(6) atoms. In the seventh P site, P(7) is bonded in a 9-coordinate geometry to one Ni(4), one Ni(5), one Ni(6), two equivalent Ni(10), two equivalent Ni(11), and two equivalent Ni(12) atoms.

[CIF] data_Pr2Ni12P7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.106 _cell_length_b 3.762 _cell_length_c 9.109 _cell_angle_alpha 90.000 _cell_angle_beta 119.891 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Ni12P7 _chemical_formula_sum 'Pr2 Ni12 P7' _cell_volume 270.510 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.334 0.000 0.667 1.0 Pr Pr1 1 0.667 0.500 0.332 1.0 Ni Ni2 1 0.432 0.000 0.058 1.0 Ni Ni3 1 0.626 0.000 0.568 1.0 Ni Ni4 1 0.942 0.000 0.374 1.0 Ni Ni5 1 0.146 0.000 0.271 1.0 Ni Ni6 1 0.124 0.000 0.854 1.0 Ni Ni7 1 0.729 0.000 0.875 1.0 Ni Ni8 1 0.379 0.500 0.427 1.0 Ni Ni9 1 0.048 0.500 0.622 1.0 Ni Ni10 1 0.574 0.500 0.952 1.0 Ni Ni11 1 0.212 0.500 0.094 1.0 Ni Ni12 1 0.883 0.500 0.789 1.0 Ni Ni13 1 0.906 0.500 0.117 1.0 P P14 1 0.402 0.000 0.295 1.0 P P15 1 0.893 0.000 0.598 1.0 P P16 1 0.705 0.000 0.107 1.0 P P17 1 0.102 0.500 0.400 1.0 P P18 1 0.298 0.500 0.898 1.0 P P19 1 0.600 0.500 0.703 1.0 P P20 1 1.000 0.000 1.000 1.0 [/CIF]

MgV3CoSn2(PO4)6

P1

triclinic

MgV3CoSn2(PO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(12), one O(20), one O(22), one O(23), one O(24), and one O(9) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. In the second V site, V(2) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form distorted VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. In the third V site, V(3) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form distorted VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. Co(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form distorted CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to one O(11), one O(18), and one O(21) atom. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one O(15), one O(17), and one O(19) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-38°. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-39°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-38°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-39°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-40°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-42°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(3) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Co(1), one Sn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one V(3), one Sn(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Co(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one V(3), one Sn(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Co(1), one Sn(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one V(3), one Sn(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Co(1), one Sn(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one P(5) atom.

MgV3CoSn2(PO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(12), one O(20), one O(22), one O(23), one O(24), and one O(9) atom. The Mg(1)-O(12) bond length is 2.05 Å. The Mg(1)-O(20) bond length is 2.04 Å. The Mg(1)-O(22) bond length is 2.05 Å. The Mg(1)-O(23) bond length is 2.05 Å. The Mg(1)-O(24) bond length is 2.05 Å. The Mg(1)-O(9) bond length is 2.04 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The V(1)-O(10) bond length is 1.94 Å. The V(1)-O(22) bond length is 2.14 Å. The V(1)-O(23) bond length is 2.13 Å. The V(1)-O(24) bond length is 2.15 Å. The V(1)-O(6) bond length is 1.95 Å. The V(1)-O(8) bond length is 1.97 Å. In the second V site, V(2) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form distorted VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The V(2)-O(12) bond length is 2.18 Å. The V(2)-O(14) bond length is 1.95 Å. The V(2)-O(20) bond length is 2.28 Å. The V(2)-O(4) bond length is 1.97 Å. The V(2)-O(7) bond length is 1.95 Å. The V(2)-O(9) bond length is 2.28 Å. In the third V site, V(3) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form distorted VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The V(3)-O(1) bond length is 1.85 Å. The V(3)-O(15) bond length is 2.14 Å. The V(3)-O(17) bond length is 2.21 Å. The V(3)-O(19) bond length is 2.16 Å. The V(3)-O(2) bond length is 1.86 Å. The V(3)-O(3) bond length is 1.84 Å. Co(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form distorted CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Co(1)-O(11) bond length is 2.25 Å. The Co(1)-O(13) bond length is 1.99 Å. The Co(1)-O(16) bond length is 2.02 Å. The Co(1)-O(18) bond length is 2.24 Å. The Co(1)-O(21) bond length is 2.22 Å. The Co(1)-O(5) bond length is 1.99 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to one O(11), one O(18), and one O(21) atom. The Sn(1)-O(11) bond length is 2.24 Å. The Sn(1)-O(18) bond length is 2.25 Å. The Sn(1)-O(21) bond length is 2.24 Å. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one O(15), one O(17), and one O(19) atom. The Sn(2)-O(15) bond length is 2.32 Å. The Sn(2)-O(17) bond length is 2.31 Å. The Sn(2)-O(19) bond length is 2.31 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-38°. The P(1)-O(3) bond length is 1.60 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-39°. The P(2)-O(1) bond length is 1.60 Å. The P(2)-O(13) bond length is 1.51 Å. The P(2)-O(7) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-38°. The P(3)-O(10) bond length is 1.55 Å. The P(3)-O(14) bond length is 1.54 Å. The P(3)-O(16) bond length is 1.51 Å. The P(3)-O(2) bond length is 1.60 Å. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-39°. The P(4)-O(11) bond length is 1.54 Å. The P(4)-O(15) bond length is 1.56 Å. The P(4)-O(23) bond length is 1.55 Å. The P(4)-O(9) bond length is 1.56 Å. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-40°. The P(5)-O(12) bond length is 1.56 Å. The P(5)-O(17) bond length is 1.56 Å. The P(5)-O(18) bond length is 1.54 Å. The P(5)-O(24) bond length is 1.55 Å. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-42°. The P(6)-O(19) bond length is 1.56 Å. The P(6)-O(20) bond length is 1.56 Å. The P(6)-O(21) bond length is 1.54 Å. The P(6)-O(22) bond length is 1.55 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(3) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Co(1), one Sn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one V(3), one Sn(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Co(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one V(3), one Sn(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Co(1), one Sn(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one V(3), one Sn(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Co(1), one Sn(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one P(5) atom.

[CIF] data_MgV3CoSn2(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.283 _cell_length_b 8.710 _cell_length_c 8.723 _cell_angle_alpha 60.014 _cell_angle_beta 62.216 _cell_angle_gamma 62.230 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV3CoSn2(PO4)6 _chemical_formula_sum 'Mg1 V3 Co1 Sn2 P6 O24' _cell_volume 514.894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.747 0.748 0.753 1.0 V V1 1 0.087 0.637 0.640 1.0 V V2 1 0.403 0.871 0.866 1.0 V V3 1 0.974 0.346 0.340 1.0 Co Co4 1 0.533 0.152 0.160 1.0 Sn Sn5 1 0.939 0.021 0.018 1.0 Sn Sn6 1 0.550 0.485 0.481 1.0 P P7 1 0.253 0.251 0.537 1.0 P P8 1 0.253 0.961 0.249 1.0 P P9 1 0.257 0.534 0.959 1.0 P P10 1 0.755 0.455 0.048 1.0 P P11 1 0.751 0.046 0.745 1.0 P P12 1 0.753 0.745 0.456 1.0 O O13 1 0.087 0.127 0.294 1.0 O O14 1 0.083 0.504 0.120 1.0 O O15 1 0.082 0.300 0.496 1.0 O O16 1 0.260 0.065 0.704 1.0 O O17 1 0.410 0.245 0.369 1.0 O O18 1 0.228 0.403 0.597 1.0 O O19 1 0.259 0.977 0.060 1.0 O O20 1 0.220 0.777 0.398 1.0 O O21 1 0.598 0.629 0.011 1.0 O O22 1 0.228 0.600 0.771 1.0 O O23 1 0.736 0.279 0.067 1.0 O O24 1 0.594 0.005 0.767 1.0 O O25 1 0.413 0.970 0.245 1.0 O O26 1 0.280 0.694 0.968 1.0 O O27 1 0.779 0.422 0.229 1.0 O O28 1 0.407 0.358 0.977 1.0 O O29 1 0.772 0.228 0.574 1.0 O O30 1 0.733 0.065 0.921 1.0 O O31 1 0.775 0.574 0.423 1.0 O O32 1 0.595 0.768 0.629 1.0 O O33 1 0.738 0.921 0.280 1.0 O O34 1 0.909 0.706 0.508 1.0 O O35 1 0.910 0.503 0.878 1.0 O O36 1 0.906 0.877 0.711 1.0 [/CIF]

Na4HfInSi2PO12

Cc

monoclinic

Na4HfInSi2PO12 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(7), one O(9), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. In the fourth Na site, Na(4) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Hf(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form InO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-40°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-39°. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-36°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one In(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(3), one In(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one In(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(3), one Hf(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Hf(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(3), one Hf(1), and one P(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(3), one Na(4), one In(1), and one Si(2) atom to form distorted ONa3InSi trigonal bipyramids that share a cornercorner with one O(12)Na3HfSi trigonal bipyramid, corners with two equivalent O(11)Na3HfSi trigonal bipyramids, an edgeedge with one O(12)Na3HfSi trigonal bipyramid, and a faceface with one O(8)Na3InSi trigonal bipyramid. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Na(4), one In(1), and one Si(1) atom to form distorted ONa3InSi trigonal bipyramids that share a cornercorner with one O(11)Na3HfSi trigonal bipyramid, corners with three equivalent O(12)Na3HfSi trigonal bipyramids, an edgeedge with one O(11)Na3HfSi trigonal bipyramid, and a faceface with one O(7)Na3InSi trigonal bipyramid. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one In(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Hf(1), and one P(1) atom. In the eleventh O site, O(11) is bonded to one Na(1), one Na(2), one Na(4), one Hf(1), and one Si(1) atom to form distorted ONa3HfSi trigonal bipyramids that share a cornercorner with one O(8)Na3InSi trigonal bipyramid, corners with two equivalent O(7)Na3InSi trigonal bipyramids, an edgeedge with one O(8)Na3InSi trigonal bipyramid, and a faceface with one O(12)Na3HfSi trigonal bipyramid. In the twelfth O site, O(12) is bonded to one Na(2), one Na(3), one Na(4), one Hf(1), and one Si(2) atom to form distorted ONa3HfSi trigonal bipyramids that share a cornercorner with one O(7)Na3InSi trigonal bipyramid, corners with three equivalent O(8)Na3InSi trigonal bipyramids, an edgeedge with one O(7)Na3InSi trigonal bipyramid, and a faceface with one O(11)Na3HfSi trigonal bipyramid.

Na4HfInSi2PO12 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(7), one O(9), and two equivalent O(5) atoms. The Na(1)-O(1) bond length is 2.69 Å. The Na(1)-O(10) bond length is 2.73 Å. The Na(1)-O(11) bond length is 2.53 Å. The Na(1)-O(3) bond length is 2.96 Å. The Na(1)-O(7) bond length is 2.46 Å. The Na(1)-O(9) bond length is 2.51 Å. There is one shorter (2.76 Å) and one longer (2.98 Å) Na(1)-O(5) bond length. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. The Na(2)-O(1) bond length is 3.04 Å. The Na(2)-O(11) bond length is 2.62 Å. The Na(2)-O(12) bond length is 2.56 Å. The Na(2)-O(3) bond length is 2.49 Å. The Na(2)-O(4) bond length is 2.96 Å. The Na(2)-O(6) bond length is 2.92 Å. The Na(2)-O(8) bond length is 2.42 Å. The Na(2)-O(9) bond length is 2.60 Å. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. The Na(3)-O(10) bond length is 2.58 Å. The Na(3)-O(12) bond length is 2.60 Å. The Na(3)-O(4) bond length is 2.80 Å. The Na(3)-O(6) bond length is 3.04 Å. The Na(3)-O(7) bond length is 2.50 Å. The Na(3)-O(8) bond length is 2.54 Å. There is one shorter (2.57 Å) and one longer (2.93 Å) Na(3)-O(2) bond length. In the fourth Na site, Na(4) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Na(4)-O(10) bond length is 2.72 Å. The Na(4)-O(11) bond length is 2.61 Å. The Na(4)-O(12) bond length is 2.56 Å. The Na(4)-O(7) bond length is 2.47 Å. The Na(4)-O(8) bond length is 2.47 Å. The Na(4)-O(9) bond length is 2.67 Å. Hf(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Hf(1)-O(10) bond length is 2.16 Å. The Hf(1)-O(11) bond length is 2.10 Å. The Hf(1)-O(12) bond length is 2.11 Å. The Hf(1)-O(4) bond length is 2.02 Å. The Hf(1)-O(5) bond length is 2.04 Å. The Hf(1)-O(6) bond length is 2.09 Å. In(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form InO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The In(1)-O(1) bond length is 2.18 Å. The In(1)-O(2) bond length is 2.07 Å. The In(1)-O(3) bond length is 2.07 Å. The In(1)-O(7) bond length is 2.16 Å. The In(1)-O(8) bond length is 2.16 Å. The In(1)-O(9) bond length is 2.29 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-40°. The Si(1)-O(11) bond length is 1.66 Å. The Si(1)-O(2) bond length is 1.62 Å. The Si(1)-O(5) bond length is 1.66 Å. The Si(1)-O(8) bond length is 1.63 Å. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-39°. The Si(2)-O(12) bond length is 1.66 Å. The Si(2)-O(3) bond length is 1.62 Å. The Si(2)-O(4) bond length is 1.65 Å. The Si(2)-O(7) bond length is 1.64 Å. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-36°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(10) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.57 Å. The P(1)-O(9) bond length is 1.53 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one In(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(3), one In(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one In(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(3), one Hf(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Hf(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(3), one Hf(1), and one P(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(3), one Na(4), one In(1), and one Si(2) atom to form distorted ONa3InSi trigonal bipyramids that share a cornercorner with one O(12)Na3HfSi trigonal bipyramid, corners with two equivalent O(11)Na3HfSi trigonal bipyramids, an edgeedge with one O(12)Na3HfSi trigonal bipyramid, and a faceface with one O(8)Na3InSi trigonal bipyramid. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Na(4), one In(1), and one Si(1) atom to form distorted ONa3InSi trigonal bipyramids that share a cornercorner with one O(11)Na3HfSi trigonal bipyramid, corners with three equivalent O(12)Na3HfSi trigonal bipyramids, an edgeedge with one O(11)Na3HfSi trigonal bipyramid, and a faceface with one O(7)Na3InSi trigonal bipyramid. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one In(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Hf(1), and one P(1) atom. In the eleventh O site, O(11) is bonded to one Na(1), one Na(2), one Na(4), one Hf(1), and one Si(1) atom to form distorted ONa3HfSi trigonal bipyramids that share a cornercorner with one O(8)Na3InSi trigonal bipyramid, corners with two equivalent O(7)Na3InSi trigonal bipyramids, an edgeedge with one O(8)Na3InSi trigonal bipyramid, and a faceface with one O(12)Na3HfSi trigonal bipyramid. In the twelfth O site, O(12) is bonded to one Na(2), one Na(3), one Na(4), one Hf(1), and one Si(2) atom to form distorted ONa3HfSi trigonal bipyramids that share a cornercorner with one O(7)Na3InSi trigonal bipyramid, corners with three equivalent O(8)Na3InSi trigonal bipyramids, an edgeedge with one O(7)Na3InSi trigonal bipyramid, and a faceface with one O(11)Na3HfSi trigonal bipyramid.

[CIF] data_Na4HfInSi2PO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.216 _cell_length_b 9.216 _cell_length_c 9.219 _cell_angle_alpha 90.343 _cell_angle_beta 119.851 _cell_angle_gamma 119.743 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4HfInSi2PO12 _chemical_formula_sum 'Na8 Hf2 In2 Si4 P2 O24' _cell_volume 555.406 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.297 0.353 0.650 1.0 Hf Hf1 1 0.297 0.853 0.150 1.0 In In2 1 0.693 0.646 0.351 1.0 In In3 1 0.704 0.157 0.851 1.0 Na Na4 1 0.509 0.756 0.614 1.0 Na Na5 1 0.856 0.123 0.241 1.0 Na Na6 1 0.122 0.375 0.886 1.0 Na Na7 1 0.117 0.884 0.741 1.0 Na Na8 1 0.858 0.606 0.114 1.0 Na Na9 1 0.511 0.265 0.386 1.0 Na Na10 1 0.984 0.494 0.493 1.0 Na Na11 1 0.999 0.009 0.993 1.0 O O12 1 0.645 0.725 0.117 1.0 O O13 1 0.395 0.467 0.270 1.0 O O14 1 0.810 0.878 0.527 1.0 O O15 1 0.804 0.375 0.770 1.0 O O16 1 0.392 0.972 0.617 1.0 O O17 1 0.648 0.217 0.027 1.0 O O18 1 0.356 0.276 0.867 1.0 O O19 1 0.590 0.511 0.722 1.0 O O20 1 0.214 0.126 0.490 1.0 O O21 1 0.211 0.632 0.222 1.0 O O22 1 0.590 0.011 0.367 1.0 O O23 1 0.365 0.777 0.990 1.0 O O24 1 0.661 0.423 0.227 1.0 O O25 1 0.821 0.579 0.587 1.0 O O26 1 0.017 0.785 0.421 1.0 O O27 1 0.007 0.266 0.087 1.0 O O28 1 0.804 0.065 0.727 1.0 O O29 1 0.636 0.904 0.921 1.0 O O30 1 0.344 0.579 0.787 1.0 O O31 1 0.203 0.438 0.430 1.0 O O32 1 0.992 0.229 0.566 1.0 O O33 1 0.992 0.727 0.930 1.0 O O34 1 0.208 0.943 0.287 1.0 O O35 1 0.338 0.074 0.066 1.0 P P36 1 0.500 0.748 0.956 1.0 P P37 1 0.208 0.956 0.456 1.0 Si Si38 1 0.203 0.452 0.251 1.0 Si Si39 1 0.798 0.047 0.547 1.0 Si Si40 1 0.800 0.549 0.751 1.0 Si Si41 1 0.500 0.249 0.047 1.0 [/CIF]

PaAu2Hg

Fm-3m

cubic

PaAu2Hg is Heusler structured and crystallizes in the cubic Fm-3m space group. Pa(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. Au(1) is bonded in a body-centered cubic geometry to four equivalent Pa(1) and four equivalent Hg(1) atoms. Hg(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Au(1) atoms.

PaAu2Hg is Heusler structured and crystallizes in the cubic Fm-3m space group. Pa(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. All Pa(1)-Au(1) bond lengths are 3.03 Å. Au(1) is bonded in a body-centered cubic geometry to four equivalent Pa(1) and four equivalent Hg(1) atoms. All Au(1)-Hg(1) bond lengths are 3.03 Å. Hg(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Au(1) atoms.

[CIF] data_PaHgAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.948 _cell_length_b 4.948 _cell_length_c 4.948 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PaHgAu2 _chemical_formula_sum 'Pa1 Hg1 Au2' _cell_volume 85.637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pa Pa0 1 0.750 0.750 0.750 1.0 Hg Hg1 1 0.250 0.250 0.250 1.0 Au Au2 1 0.500 0.500 0.500 1.0 Au Au3 1 0.000 0.000 0.000 1.0 [/CIF]

Sr2FeHfO6

P-1

triclinic

Sr2FeHfO6 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(2), one O(3), one O(6), three equivalent O(1), three equivalent O(4), and three equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, a faceface with one Fe(1)O6 octahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(1), one O(4), one O(5), three equivalent O(2), three equivalent O(3), and three equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, a faceface with one Fe(2)O6 octahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. Hf(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with six equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(1), three equivalent Sr(2), one Hf(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), three equivalent Sr(2), one Hf(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded to one Sr(1), three equivalent Sr(2), one Hf(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OSr4HfFe octahedra. The corner-sharing octahedral tilt angles range from 0-3°.

Sr2FeHfO6 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(2), one O(3), one O(6), three equivalent O(1), three equivalent O(4), and three equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, a faceface with one Fe(1)O6 octahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. The Sr(1)-O(2) bond length is 2.69 Å. The Sr(1)-O(3) bond length is 2.90 Å. The Sr(1)-O(6) bond length is 2.91 Å. There are a spread of Sr(1)-O(1) bond distances ranging from 2.65-2.84 Å. There are a spread of Sr(1)-O(4) bond distances ranging from 2.79-2.94 Å. There are a spread of Sr(1)-O(5) bond distances ranging from 2.78-2.95 Å. In the second Sr site, Sr(2) is bonded to one O(1), one O(4), one O(5), three equivalent O(2), three equivalent O(3), and three equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, a faceface with one Fe(2)O6 octahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. The Sr(2)-O(1) bond length is 2.98 Å. The Sr(2)-O(4) bond length is 2.76 Å. The Sr(2)-O(5) bond length is 2.75 Å. There are two shorter (2.84 Å) and one longer (3.04 Å) Sr(2)-O(2) bond length. There are a spread of Sr(2)-O(3) bond distances ranging from 2.75-2.93 Å. There are a spread of Sr(2)-O(6) bond distances ranging from 2.74-2.92 Å. Hf(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-9°. The Hf(1)-O(1) bond length is 2.00 Å. The Hf(1)-O(2) bond length is 2.13 Å. The Hf(1)-O(3) bond length is 2.03 Å. The Hf(1)-O(4) bond length is 2.09 Å. The Hf(1)-O(5) bond length is 2.10 Å. The Hf(1)-O(6) bond length is 2.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-9°. Both Fe(1)-O(2) bond lengths are 1.87 Å. Both Fe(1)-O(3) bond lengths are 2.00 Å. Both Fe(1)-O(6) bond lengths are 2.02 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with six equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-8°. Both Fe(2)-O(1) bond lengths are 2.09 Å. Both Fe(2)-O(4) bond lengths are 1.90 Å. Both Fe(2)-O(5) bond lengths are 1.90 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(1), three equivalent Sr(2), one Hf(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), three equivalent Sr(2), one Hf(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded to one Sr(1), three equivalent Sr(2), one Hf(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OSr4HfFe octahedra. The corner-sharing octahedral tilt angles range from 0-3°.

[CIF] data_Sr2HfFeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.704 _cell_length_b 9.813 _cell_length_c 5.664 _cell_angle_alpha 106.874 _cell_angle_beta 119.876 _cell_angle_gamma 73.212 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2HfFeO6 _chemical_formula_sum 'Sr4 Hf2 Fe2 O12' _cell_volume 259.065 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.616 0.125 0.371 1.0 Sr Sr1 1 0.132 0.625 0.879 1.0 Sr Sr2 1 0.868 0.375 0.121 1.0 Sr Sr3 1 0.384 0.874 0.629 1.0 Hf Hf4 1 0.239 0.250 0.745 1.0 Hf Hf5 1 0.761 0.750 0.255 1.0 Fe Fe6 1 0.500 0.500 0.500 1.0 Fe Fe7 1 1.000 0.000 1.000 1.0 O O8 1 0.598 0.114 0.857 1.0 O O9 1 0.169 0.631 0.399 1.0 O O10 1 0.831 0.369 0.601 1.0 O O11 1 0.402 0.885 0.143 1.0 O O12 1 0.349 0.382 0.120 1.0 O O13 1 0.908 0.874 0.652 1.0 O O14 1 0.092 0.126 0.348 1.0 O O15 1 0.651 0.618 0.880 1.0 O O16 1 0.091 0.126 0.872 1.0 O O17 1 0.652 0.618 0.385 1.0 O O18 1 0.348 0.382 0.615 1.0 O O19 1 0.909 0.874 0.128 1.0 [/CIF]

LaF3

P6_3/mmc

hexagonal

LaF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. La(1) is bonded in a 11-coordinate geometry to three equivalent F(2) and eight equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent La(1) atoms to form a mixture of distorted face, corner, and edge-sharing FLa4 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to three equivalent La(1) atoms.

LaF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. La(1) is bonded in a 11-coordinate geometry to three equivalent F(2) and eight equivalent F(1) atoms. All La(1)-F(2) bond lengths are 2.40 Å. There are two shorter (2.42 Å) and six longer (2.70 Å) La(1)-F(1) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent La(1) atoms to form a mixture of distorted face, corner, and edge-sharing FLa4 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to three equivalent La(1) atoms.

[CIF] data_LaF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.150 _cell_length_b 4.150 _cell_length_c 7.326 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaF3 _chemical_formula_sum 'La2 F6' _cell_volume 109.268 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.667 0.333 0.750 1.0 La La1 1 0.333 0.667 0.250 1.0 F F2 1 0.333 0.667 0.920 1.0 F F3 1 0.667 0.333 0.420 1.0 F F4 1 0.000 0.000 0.250 1.0 F F5 1 0.000 0.000 0.750 1.0 F F6 1 0.333 0.667 0.580 1.0 F F7 1 0.667 0.333 0.080 1.0 [/CIF]

BaHg2

Imma

orthorhombic

BaHg2 is hexagonal omega structure-like structured and crystallizes in the orthorhombic Imma space group. Ba(1) is bonded to twelve equivalent Hg(1) atoms to form a mixture of face and edge-sharing BaHg12 cuboctahedra. Hg(1) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent Hg(1) atoms.

BaHg2 is hexagonal omega structure-like structured and crystallizes in the orthorhombic Imma space group. Ba(1) is bonded to twelve equivalent Hg(1) atoms to form a mixture of face and edge-sharing BaHg12 cuboctahedra. There are a spread of Ba(1)-Hg(1) bond distances ranging from 3.64-3.67 Å. Hg(1) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent Hg(1) atoms. There are two shorter (3.00 Å) and one longer (3.01 Å) Hg(1)-Hg(1) bond length.

[CIF] data_BaHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.171 _cell_length_b 5.171 _cell_length_c 5.209 _cell_angle_alpha 119.757 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHg2 _chemical_formula_sum 'Ba1 Hg2' _cell_volume 97.528 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.500 0.500 0.000 1.0 Hg Hg1 1 1.000 0.834 0.667 1.0 Hg Hg2 1 1.000 0.166 0.333 1.0 [/CIF]

ReAgO2

I4_1/amd

tetragonal

ReAgO2 crystallizes in the tetragonal I4_1/amd space group. Re(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. Ag(1) is bonded to six equivalent O(1) atoms to form edge-sharing AgO6 octahedra. O(1) is bonded in a 5-coordinate geometry to two equivalent Re(1) and three equivalent Ag(1) atoms.

ReAgO2 crystallizes in the tetragonal I4_1/amd space group. Re(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. All Re(1)-O(1) bond lengths are 2.01 Å. Ag(1) is bonded to six equivalent O(1) atoms to form edge-sharing AgO6 octahedra. There are two shorter (2.37 Å) and four longer (2.47 Å) Ag(1)-O(1) bond lengths. O(1) is bonded in a 5-coordinate geometry to two equivalent Re(1) and three equivalent Ag(1) atoms.

[CIF] data_ReAgO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.303 _cell_length_b 7.303 _cell_length_c 7.303 _cell_angle_alpha 130.958 _cell_angle_beta 130.958 _cell_angle_gamma 71.880 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReAgO2 _chemical_formula_sum 'Re4 Ag4 O8' _cell_volume 217.285 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.375 0.125 0.250 1.0 Re Re1 1 0.875 0.125 0.750 1.0 Re Re2 1 0.875 0.125 0.250 1.0 Re Re3 1 0.875 0.625 0.750 1.0 Ag Ag4 1 0.875 0.625 0.250 1.0 Ag Ag5 1 0.375 0.625 0.750 1.0 Ag Ag6 1 0.375 0.625 0.250 1.0 Ag Ag7 1 0.375 0.125 0.750 1.0 O O8 1 0.177 0.371 0.194 1.0 O O9 1 0.177 0.982 0.806 1.0 O O10 1 0.121 0.427 0.694 1.0 O O11 1 0.573 0.879 0.306 1.0 O O12 1 0.732 0.427 0.306 1.0 O O13 1 0.573 0.268 0.694 1.0 O O14 1 0.629 0.823 0.806 1.0 O O15 1 0.018 0.823 0.194 1.0 [/CIF]

CaBi3O7

Pnma

orthorhombic

CaBi3O7 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Ca(1) and one Bi(2) atom. In the second O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Bi(1) atoms. In the third O site, O(1) is bonded to one Ca(1), one Bi(2), and two equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OCaBi3 tetrahedra. In the fourth O site, O(2) is bonded to one Ca(1), one Bi(2), and two equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing OCaBi3 tetrahedra.

CaBi3O7 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The Ca(1)-O(3) bond length is 2.39 Å. Both Ca(1)-O(1) bond lengths are 2.50 Å. Both Ca(1)-O(2) bond lengths are 2.55 Å. Both Ca(1)-O(4) bond lengths are 2.38 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There is one shorter (2.20 Å) and one longer (2.65 Å) Bi(1)-O(1) bond length. There is one shorter (2.43 Å) and one longer (2.44 Å) Bi(1)-O(2) bond length. There is one shorter (2.20 Å) and one longer (2.21 Å) Bi(1)-O(4) bond length. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Bi(2)-O(3) bond length is 2.04 Å. Both Bi(2)-O(1) bond lengths are 2.16 Å. Both Bi(2)-O(2) bond lengths are 2.12 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Ca(1) and one Bi(2) atom. In the second O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Bi(1) atoms. In the third O site, O(1) is bonded to one Ca(1), one Bi(2), and two equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OCaBi3 tetrahedra. In the fourth O site, O(2) is bonded to one Ca(1), one Bi(2), and two equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing OCaBi3 tetrahedra.

[CIF] data_CaBi3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.747 _cell_length_b 11.191 _cell_length_c 11.229 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBi3O7 _chemical_formula_sum 'Ca4 Bi12 O28' _cell_volume 722.192 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.683 0.750 0.144 1.0 Ca Ca1 1 0.183 0.250 0.356 1.0 Ca Ca2 1 0.317 0.250 0.856 1.0 Ca Ca3 1 0.817 0.750 0.644 1.0 Bi Bi4 1 0.358 0.991 0.633 1.0 Bi Bi5 1 0.858 0.009 0.867 1.0 Bi Bi6 1 0.642 0.491 0.367 1.0 Bi Bi7 1 0.142 0.509 0.133 1.0 Bi Bi8 1 0.321 0.750 0.852 1.0 Bi Bi9 1 0.821 0.250 0.648 1.0 Bi Bi10 1 0.679 0.250 0.148 1.0 Bi Bi11 1 0.179 0.750 0.352 1.0 Bi Bi12 1 0.858 0.491 0.867 1.0 Bi Bi13 1 0.358 0.509 0.633 1.0 Bi Bi14 1 0.142 0.991 0.133 1.0 Bi Bi15 1 0.642 0.009 0.367 1.0 O O16 1 0.928 0.127 0.224 1.0 O O17 1 0.428 0.873 0.276 1.0 O O18 1 0.072 0.627 0.776 1.0 O O19 1 0.572 0.373 0.724 1.0 O O20 1 0.072 0.873 0.776 1.0 O O21 1 0.572 0.127 0.724 1.0 O O22 1 0.928 0.373 0.224 1.0 O O23 1 0.428 0.627 0.276 1.0 O O24 1 0.436 0.125 0.217 1.0 O O25 1 0.936 0.875 0.283 1.0 O O26 1 0.564 0.625 0.783 1.0 O O27 1 0.064 0.375 0.717 1.0 O O28 1 0.564 0.875 0.783 1.0 O O29 1 0.064 0.125 0.717 1.0 O O30 1 0.436 0.375 0.217 1.0 O O31 1 0.936 0.625 0.283 1.0 O O32 1 0.173 0.750 0.534 1.0 O O33 1 0.673 0.250 0.966 1.0 O O34 1 0.827 0.250 0.466 1.0 O O35 1 0.327 0.750 0.034 1.0 O O36 1 0.160 0.415 0.962 1.0 O O37 1 0.660 0.585 0.538 1.0 O O38 1 0.840 0.915 0.038 1.0 O O39 1 0.340 0.085 0.462 1.0 O O40 1 0.840 0.585 0.038 1.0 O O41 1 0.340 0.415 0.462 1.0 O O42 1 0.160 0.085 0.962 1.0 O O43 1 0.660 0.915 0.538 1.0 [/CIF]

Mg14HfBO16

P4/mmm

tetragonal

Mg14HfBO16 crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third Mg site, Mg(3) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Hf(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth Mg site, Mg(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(4)O6 octahedra, an edgeedge with one Hf(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. Hf(1) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form HfO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded in a linear geometry to two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(2), and two equivalent Mg(4) atoms to form OMg5 square pyramids that share corners with two equivalent O(2)HfMg5 octahedra, corners with two equivalent O(4)Mg4B2 octahedra, corners with five equivalent O(1)Mg5 square pyramids, edges with two equivalent O(2)HfMg5 octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 10-84°. In the second O site, O(2) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Hf(1) atom to form OHfMg5 octahedra that share corners with four equivalent O(2)HfMg5 octahedra, corners with two equivalent O(1)Mg5 square pyramids, edges with two equivalent O(6)Hf2Mg4 octahedra, edges with two equivalent O(2)HfMg5 octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with two equivalent O(1)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(6)Hf2Mg4 octahedra, an edgeedge with one O(4)Mg4B2 octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(2)HfMg5 octahedra, and edges with four equivalent O(1)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 3-8°. In the fourth O site, O(4) is bonded to four equivalent Mg(2) and two equivalent B(1) atoms to form OMg4B2 octahedra that share corners with two equivalent O(4)Mg4B2 octahedra, corners with four equivalent O(5)Mg6 octahedra, corners with eight equivalent O(1)Mg5 square pyramids, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(6)Hf2Mg4 octahedra, corners with two equivalent O(4)Mg4B2 octahedra, corners with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(2)HfMg5 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(1)Mg5 square pyramids. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to four equivalent Mg(3) and two equivalent Hf(1) atoms to form OHf2Mg4 octahedra that share corners with two equivalent O(6)Hf2Mg4 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(2)HfMg5 octahedra. The corner-sharing octahedra are not tilted.

Mg14HfBO16 crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.01 Å. Both Mg(1)-O(2) bond lengths are 2.18 Å. Both Mg(1)-O(5) bond lengths are 2.14 Å. In the second Mg site, Mg(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. The Mg(2)-O(4) bond length is 2.11 Å. The Mg(2)-O(5) bond length is 2.22 Å. Both Mg(2)-O(1) bond lengths are 2.15 Å. Both Mg(2)-O(3) bond lengths are 2.17 Å. In the third Mg site, Mg(3) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Hf(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Mg(3)-O(5) bond length is 2.07 Å. The Mg(3)-O(6) bond length is 2.26 Å. Both Mg(3)-O(2) bond lengths are 2.15 Å. Both Mg(3)-O(3) bond lengths are 2.16 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(4)O6 octahedra, an edgeedge with one Hf(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. Both Mg(4)-O(1) bond lengths are 2.08 Å. Both Mg(4)-O(2) bond lengths are 2.27 Å. Both Mg(4)-O(3) bond lengths are 2.15 Å. Hf(1) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form HfO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Hf(1)-O(6) bond lengths are 2.14 Å. All Hf(1)-O(2) bond lengths are 2.15 Å. B(1) is bonded in a linear geometry to two equivalent O(4) atoms. Both B(1)-O(4) bond lengths are 2.14 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(2), and two equivalent Mg(4) atoms to form OMg5 square pyramids that share corners with two equivalent O(2)HfMg5 octahedra, corners with two equivalent O(4)Mg4B2 octahedra, corners with five equivalent O(1)Mg5 square pyramids, edges with two equivalent O(2)HfMg5 octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 10-84°. In the second O site, O(2) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Hf(1) atom to form OHfMg5 octahedra that share corners with four equivalent O(2)HfMg5 octahedra, corners with two equivalent O(1)Mg5 square pyramids, edges with two equivalent O(6)Hf2Mg4 octahedra, edges with two equivalent O(2)HfMg5 octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with two equivalent O(1)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(6)Hf2Mg4 octahedra, an edgeedge with one O(4)Mg4B2 octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(2)HfMg5 octahedra, and edges with four equivalent O(1)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 3-8°. In the fourth O site, O(4) is bonded to four equivalent Mg(2) and two equivalent B(1) atoms to form OMg4B2 octahedra that share corners with two equivalent O(4)Mg4B2 octahedra, corners with four equivalent O(5)Mg6 octahedra, corners with eight equivalent O(1)Mg5 square pyramids, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(6)Hf2Mg4 octahedra, corners with two equivalent O(4)Mg4B2 octahedra, corners with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(2)HfMg5 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(1)Mg5 square pyramids. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to four equivalent Mg(3) and two equivalent Hf(1) atoms to form OHf2Mg4 octahedra that share corners with two equivalent O(6)Hf2Mg4 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(2)HfMg5 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_HfMg14BO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.666 _cell_length_b 8.666 _cell_length_c 4.286 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMg14BO16 _chemical_formula_sum 'Hf1 Mg14 B1 O16' _cell_volume 321.900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.500 0.500 0.000 1.0 Mg Mg1 1 0.000 0.500 0.000 1.0 Mg Mg2 1 0.500 0.000 0.000 1.0 Mg Mg3 1 0.000 0.244 0.500 1.0 Mg Mg4 1 0.000 0.756 0.500 1.0 Mg Mg5 1 0.500 0.239 0.500 1.0 Mg Mg6 1 0.500 0.761 0.500 1.0 Mg Mg7 1 0.244 0.000 0.500 1.0 Mg Mg8 1 0.239 0.500 0.500 1.0 Mg Mg9 1 0.756 0.000 0.500 1.0 Mg Mg10 1 0.761 0.500 0.500 1.0 Mg Mg11 1 0.239 0.239 0.000 1.0 Mg Mg12 1 0.239 0.761 0.000 1.0 Mg Mg13 1 0.761 0.239 0.000 1.0 Mg Mg14 1 0.761 0.761 0.000 1.0 B B15 1 0.000 0.000 0.000 1.0 O O16 1 0.268 0.000 0.000 1.0 O O17 1 0.252 0.500 0.000 1.0 O O18 1 0.732 0.000 0.000 1.0 O O19 1 0.748 0.500 0.000 1.0 O O20 1 0.251 0.251 0.500 1.0 O O21 1 0.251 0.749 0.500 1.0 O O22 1 0.749 0.251 0.500 1.0 O O23 1 0.749 0.749 0.500 1.0 O O24 1 0.000 0.000 0.500 1.0 O O25 1 0.000 0.500 0.500 1.0 O O26 1 0.500 0.000 0.500 1.0 O O27 1 0.500 0.500 0.500 1.0 O O28 1 0.000 0.268 0.000 1.0 O O29 1 0.000 0.732 0.000 1.0 O O30 1 0.500 0.252 0.000 1.0 O O31 1 0.500 0.748 0.000 1.0 [/CIF]

Li2VOF4

P2_12_12_1

orthorhombic

Li2VOF4 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(3), and two equivalent F(4) atoms to form LiOF3 trigonal pyramids that share corners with four equivalent V(1)OF5 octahedra and corners with two equivalent Li(1)OF3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 31-64°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to two equivalent O(1), one F(2), and two equivalent F(3) atoms. V(1) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form distorted VOF5 octahedra that share corners with two equivalent V(1)OF5 octahedra and corners with four equivalent Li(1)OF3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom.

Li2VOF4 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(3), and two equivalent F(4) atoms to form LiOF3 trigonal pyramids that share corners with four equivalent V(1)OF5 octahedra and corners with two equivalent Li(1)OF3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 31-64°. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-F(3) bond length is 1.96 Å. There is one shorter (1.99 Å) and one longer (2.18 Å) Li(1)-F(4) bond length. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to two equivalent O(1), one F(2), and two equivalent F(3) atoms. There is one shorter (2.11 Å) and one longer (2.31 Å) Li(2)-O(1) bond length. The Li(2)-F(2) bond length is 1.87 Å. There is one shorter (1.94 Å) and one longer (2.46 Å) Li(2)-F(3) bond length. V(1) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form distorted VOF5 octahedra that share corners with two equivalent V(1)OF5 octahedra and corners with four equivalent Li(1)OF3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. The V(1)-O(1) bond length is 1.67 Å. The V(1)-F(2) bond length is 1.90 Å. The V(1)-F(3) bond length is 1.94 Å. The V(1)-F(4) bond length is 1.99 Å. There is one shorter (1.96 Å) and one longer (2.15 Å) V(1)-F(1) bond length. O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom.

[CIF] data_Li2VOF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.448 _cell_length_b 7.203 _cell_length_c 9.607 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2VOF4 _chemical_formula_sum 'Li8 V4 O4 F16' _cell_volume 377.039 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.499 0.701 0.280 1.0 Li Li1 1 0.034 0.875 0.428 1.0 Li Li2 1 0.466 0.125 0.928 1.0 Li Li3 1 0.001 0.299 0.780 1.0 Li Li4 1 0.501 0.201 0.220 1.0 Li Li5 1 0.966 0.375 0.072 1.0 Li Li6 1 0.534 0.625 0.572 1.0 Li Li7 1 0.999 0.799 0.720 1.0 V V8 1 0.973 0.948 0.052 1.0 V V9 1 0.527 0.052 0.552 1.0 V V10 1 0.027 0.448 0.448 1.0 V V11 1 0.473 0.552 0.948 1.0 O O12 1 0.753 0.900 0.579 1.0 O O13 1 0.747 0.100 0.079 1.0 O O14 1 0.247 0.400 0.921 1.0 O O15 1 0.253 0.600 0.421 1.0 F F16 1 0.273 0.766 0.002 1.0 F F17 1 0.773 0.734 0.998 1.0 F F18 1 0.006 0.852 0.235 1.0 F F19 1 0.249 0.890 0.589 1.0 F F20 1 0.486 0.989 0.352 1.0 F F21 1 0.014 0.011 0.852 1.0 F F22 1 0.251 0.110 0.089 1.0 F F23 1 0.494 0.148 0.735 1.0 F F24 1 0.227 0.234 0.502 1.0 F F25 1 0.727 0.266 0.498 1.0 F F26 1 0.994 0.352 0.265 1.0 F F27 1 0.751 0.390 0.911 1.0 F F28 1 0.514 0.489 0.148 1.0 F F29 1 0.986 0.511 0.648 1.0 F F30 1 0.749 0.610 0.411 1.0 F F31 1 0.506 0.648 0.765 1.0 [/CIF]

LiNbWO6

P-42_1m

tetragonal

LiNbWO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P-42_1m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra, an edgeedge with one Nb(1)O6 octahedra, and an edgeedge with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-63°. Nb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, and an edgeedge with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-56°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted WO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, and an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-63°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Nb(1), and one W(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one W(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one W(1) atom.

LiNbWO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P-42_1m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra, an edgeedge with one Nb(1)O6 octahedra, and an edgeedge with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-63°. Both Li(1)-O(1) bond lengths are 2.36 Å. There are two shorter (2.05 Å) and two longer (2.20 Å) Li(1)-O(2) bond lengths. Nb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, and an edgeedge with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-56°. Both Nb(1)-O(1) bond lengths are 1.92 Å. There are two shorter (2.06 Å) and two longer (2.09 Å) Nb(1)-O(3) bond lengths. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted WO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, and an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-63°. Both W(1)-O(1) bond lengths are 1.98 Å. Both W(1)-O(2) bond lengths are 1.79 Å. Both W(1)-O(3) bond lengths are 2.19 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Nb(1), and one W(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one W(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one W(1) atom.

[CIF] data_LiNbWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.775 _cell_length_b 4.775 _cell_length_c 9.430 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbWO6 _chemical_formula_sum 'Li2 Nb2 W2 O12' _cell_volume 215.044 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.500 0.425 1.0 Li Li1 1 0.500 0.000 0.575 1.0 Nb Nb2 1 0.000 0.500 0.092 1.0 Nb Nb3 1 0.500 0.000 0.908 1.0 W W4 1 0.500 0.000 0.266 1.0 W W5 1 0.000 0.500 0.734 1.0 O O6 1 0.288 0.788 0.773 1.0 O O7 1 0.700 0.200 0.391 1.0 O O8 1 0.200 0.300 0.609 1.0 O O9 1 0.800 0.700 0.609 1.0 O O10 1 0.712 0.212 0.773 1.0 O O11 1 0.788 0.712 0.227 1.0 O O12 1 0.212 0.288 0.227 1.0 O O13 1 0.305 0.805 0.080 1.0 O O14 1 0.695 0.195 0.080 1.0 O O15 1 0.805 0.695 0.920 1.0 O O16 1 0.195 0.305 0.920 1.0 O O17 1 0.300 0.800 0.391 1.0 [/CIF]

LaMo6S8

R-3

trigonal

LaMo6S8 crystallizes in the trigonal R-3 space group. La(1) is bonded in a body-centered cubic geometry to two equivalent S(1) and six equivalent S(2) atoms. Mo(1) is bonded to one S(1) and four equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one La(1) and three equivalent Mo(1) atoms. In the second S site, S(2) is bonded to one La(1) and four equivalent Mo(1) atoms to form a mixture of distorted edge and corner-sharing SLaMo4 trigonal bipyramids.

LaMo6S8 crystallizes in the trigonal R-3 space group. La(1) is bonded in a body-centered cubic geometry to two equivalent S(1) and six equivalent S(2) atoms. Both La(1)-S(1) bond lengths are 2.83 Å. All La(1)-S(2) bond lengths are 3.07 Å. Mo(1) is bonded to one S(1) and four equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. The Mo(1)-S(1) bond length is 2.40 Å. There are a spread of Mo(1)-S(2) bond distances ranging from 2.45-2.61 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one La(1) and three equivalent Mo(1) atoms. In the second S site, S(2) is bonded to one La(1) and four equivalent Mo(1) atoms to form a mixture of distorted edge and corner-sharing SLaMo4 trigonal bipyramids.

[CIF] data_La(Mo3S4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.558 _cell_length_b 6.558 _cell_length_c 6.558 _cell_angle_alpha 89.018 _cell_angle_beta 89.017 _cell_angle_gamma 89.017 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(Mo3S4)2 _chemical_formula_sum 'La1 Mo6 S8' _cell_volume 281.909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.000 0.000 1.0 Mo Mo1 1 0.437 0.580 0.769 1.0 Mo Mo2 1 0.769 0.437 0.580 1.0 Mo Mo3 1 0.580 0.769 0.437 1.0 Mo Mo4 1 0.563 0.420 0.231 1.0 Mo Mo5 1 0.231 0.563 0.420 1.0 Mo Mo6 1 0.420 0.231 0.563 1.0 S S7 1 0.755 0.755 0.755 1.0 S S8 1 0.245 0.245 0.245 1.0 S S9 1 0.254 0.875 0.623 1.0 S S10 1 0.623 0.254 0.875 1.0 S S11 1 0.875 0.623 0.254 1.0 S S12 1 0.746 0.125 0.377 1.0 S S13 1 0.377 0.746 0.125 1.0 S S14 1 0.125 0.377 0.746 1.0 [/CIF]

Li2MnCO4

P2_1/c

monoclinic

Li2MnCO4 is Clathrate-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Mn(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Mn(1)O4 tetrahedra, and an edgeedge with one Li(1)O4 tetrahedra. Mn(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form MnO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and an edgeedge with one Li(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and one C(1) atom to form distorted OLi3C tetrahedra that share a cornercorner with one O(4)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li3C tetrahedra, and an edgeedge with one O(4)Li2Mn2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), and two equivalent Mn(1) atoms to form OLi2Mn2 tetrahedra that share a cornercorner with one O(1)Li3C tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, and an edgeedge with one O(1)Li3C tetrahedra.

Li2MnCO4 is Clathrate-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Mn(1)O4 tetrahedra. The Li(1)-O(2) bond length is 2.20 Å. The Li(1)-O(4) bond length is 1.90 Å. There is one shorter (2.03 Å) and one longer (2.04 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Mn(1)O4 tetrahedra, and an edgeedge with one Li(1)O4 tetrahedra. The Li(2)-O(1) bond length is 2.15 Å. The Li(2)-O(2) bond length is 2.04 Å. The Li(2)-O(3) bond length is 1.97 Å. The Li(2)-O(4) bond length is 1.87 Å. Mn(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form MnO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and an edgeedge with one Li(1)O4 tetrahedra. The Mn(1)-O(2) bond length is 2.32 Å. The Mn(1)-O(3) bond length is 2.15 Å. Both Mn(1)-O(4) bond lengths are 1.98 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.30 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and one C(1) atom to form distorted OLi3C tetrahedra that share a cornercorner with one O(4)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li3C tetrahedra, and an edgeedge with one O(4)Li2Mn2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), and two equivalent Mn(1) atoms to form OLi2Mn2 tetrahedra that share a cornercorner with one O(1)Li3C tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, and an edgeedge with one O(1)Li3C tetrahedra.

[CIF] data_Li2MnCO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.120 _cell_length_b 6.855 _cell_length_c 11.041 _cell_angle_alpha 84.401 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnCO4 _chemical_formula_sum 'Li8 Mn4 C4 O16' _cell_volume 385.652 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.653 0.882 0.786 1.0 Li Li1 1 0.847 0.882 0.286 1.0 Li Li2 1 0.815 0.781 0.571 1.0 Li Li3 1 0.685 0.781 0.071 1.0 Li Li4 1 0.315 0.219 0.929 1.0 Li Li5 1 0.185 0.219 0.429 1.0 Li Li6 1 0.153 0.118 0.714 1.0 Li Li7 1 0.347 0.118 0.214 1.0 Mn Mn8 1 0.854 0.485 0.844 1.0 Mn Mn9 1 0.354 0.515 0.656 1.0 Mn Mn10 1 0.646 0.485 0.344 1.0 Mn Mn11 1 0.146 0.515 0.156 1.0 C C12 1 0.187 0.813 0.936 1.0 C C13 1 0.313 0.813 0.436 1.0 C C14 1 0.687 0.187 0.564 1.0 C C15 1 0.813 0.187 0.064 1.0 O O16 1 0.299 0.940 0.857 1.0 O O17 1 0.201 0.940 0.357 1.0 O O18 1 0.936 0.776 0.927 1.0 O O19 1 0.564 0.776 0.427 1.0 O O20 1 0.176 0.724 0.523 1.0 O O21 1 0.673 0.645 0.710 1.0 O O22 1 0.324 0.724 0.023 1.0 O O23 1 0.827 0.645 0.210 1.0 O O24 1 0.173 0.355 0.790 1.0 O O25 1 0.676 0.276 0.977 1.0 O O26 1 0.327 0.355 0.290 1.0 O O27 1 0.824 0.276 0.477 1.0 O O28 1 0.436 0.224 0.573 1.0 O O29 1 0.064 0.224 0.073 1.0 O O30 1 0.799 0.060 0.643 1.0 O O31 1 0.701 0.060 0.143 1.0 [/CIF]

NH3BH3

Imm2

orthorhombic

NH3BH3 is Tungsten structured and crystallizes in the orthorhombic Imm2 space group. The structure is zero-dimensional and consists of two NH3BH3 clusters. B(1) is bonded in a 5-coordinate geometry to one N(1), two equivalent H(1), and two equivalent H(2) atoms. N(1) is bonded in a trigonal planar geometry to one B(1) and two equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one B(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one B(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) atom.

NH3BH3 is Tungsten structured and crystallizes in the orthorhombic Imm2 space group. The structure is zero-dimensional and consists of two NH3BH3 clusters. B(1) is bonded in a 5-coordinate geometry to one N(1), two equivalent H(1), and two equivalent H(2) atoms. The B(1)-N(1) bond length is 1.46 Å. Both B(1)-H(1) bond lengths are 1.25 Å. Both B(1)-H(2) bond lengths are 1.23 Å. N(1) is bonded in a trigonal planar geometry to one B(1) and two equivalent H(3) atoms. Both N(1)-H(3) bond lengths are 1.01 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one B(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one B(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) atom.

[CIF] data_BH6N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.193 _cell_length_b 5.193 _cell_length_c 5.193 _cell_angle_alpha 68.978 _cell_angle_beta 71.614 _cell_angle_gamma 109.017 _symmetry_Int_Tables_number 1 _chemical_formula_structural BH6N _chemical_formula_sum 'B1 H6 N1' _cell_volume 107.726 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.000 0.963 0.037 1.0 H H1 1 0.830 0.083 0.087 1.0 H H2 1 0.170 0.083 0.747 1.0 H H3 1 0.172 0.248 0.925 1.0 H H4 1 0.828 0.903 0.925 1.0 H H5 1 0.140 0.761 0.379 1.0 H H6 1 0.860 0.481 0.379 1.0 N N7 1 0.000 0.714 0.286 1.0 [/CIF]

Ni3Te4

C2/m

monoclinic

Ni3Te4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to two equivalent Ni(2), two equivalent Te(1), and four equivalent Te(2) atoms. In the second Ni site, Ni(2) is bonded in a 7-coordinate geometry to one Ni(1), three equivalent Te(1), and three equivalent Te(2) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one Ni(1) and three equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing TeNi4 trigonal pyramids. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to two equivalent Ni(1) and three equivalent Ni(2) atoms.

Ni3Te4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to two equivalent Ni(2), two equivalent Te(1), and four equivalent Te(2) atoms. Both Ni(1)-Ni(2) bond lengths are 2.71 Å. Both Ni(1)-Te(1) bond lengths are 2.64 Å. All Ni(1)-Te(2) bond lengths are 2.66 Å. In the second Ni site, Ni(2) is bonded in a 7-coordinate geometry to one Ni(1), three equivalent Te(1), and three equivalent Te(2) atoms. There are two shorter (2.57 Å) and one longer (2.60 Å) Ni(2)-Te(1) bond length. There are two shorter (2.65 Å) and one longer (2.66 Å) Ni(2)-Te(2) bond length. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one Ni(1) and three equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing TeNi4 trigonal pyramids. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to two equivalent Ni(1) and three equivalent Ni(2) atoms.

[CIF] data_Ni3Te4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.620 _cell_length_b 6.620 _cell_length_c 6.714 _cell_angle_alpha 59.672 _cell_angle_beta 59.672 _cell_angle_gamma 34.744 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni3Te4 _chemical_formula_sum 'Ni3 Te4' _cell_volume 142.272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.000 0.000 0.000 1.0 Ni Ni1 1 0.252 0.252 0.761 1.0 Ni Ni2 1 0.748 0.748 0.239 1.0 Te Te3 1 0.124 0.124 0.217 1.0 Te Te4 1 0.630 0.630 0.706 1.0 Te Te5 1 0.370 0.370 0.294 1.0 Te Te6 1 0.876 0.876 0.783 1.0 [/CIF]

Mn3(O2F)2

P1

triclinic

Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one O(7), one O(8), one F(2), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(3)O4F2 octahedra, corners with three equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mn(5)O4F2 octahedra, and an edgeedge with one Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(5), one O(7), one F(2), and one F(3) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O5F octahedra, corners with three equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(5)O4F2 octahedra, an edgeedge with one Mn(6)O3F3 octahedra, and an edgeedge with one Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the third Mn site, Mn(3) is bonded to one O(2), one O(4), one O(5), one O(6), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(5)O4F2 octahedra, corners with three equivalent Mn(4)O5F octahedra, an edgeedge with one Mn(6)O3F3 octahedra, and an edgeedge with one Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-55°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(5), one O(6), one O(8), and one F(4) atom to form MnO5F octahedra that share corners with two equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one O(6), one O(7), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the sixth Mn site, Mn(6) is bonded to one O(3), one O(4), one O(8), one F(1), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(5)O4F2 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(4)O5F octahedra, an edgeedge with one Mn(2)O4F2 octahedra, and an edgeedge with one Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom.

Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one O(7), one O(8), one F(2), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(3)O4F2 octahedra, corners with three equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mn(5)O4F2 octahedra, and an edgeedge with one Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 42-55°. The Mn(1)-O(1) bond length is 1.91 Å. The Mn(1)-O(4) bond length is 1.92 Å. The Mn(1)-O(7) bond length is 1.91 Å. The Mn(1)-O(8) bond length is 1.96 Å. The Mn(1)-F(2) bond length is 2.12 Å. The Mn(1)-F(4) bond length is 2.11 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(5), one O(7), one F(2), and one F(3) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O5F octahedra, corners with three equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(5)O4F2 octahedra, an edgeedge with one Mn(6)O3F3 octahedra, and an edgeedge with one Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. The Mn(2)-O(1) bond length is 1.97 Å. The Mn(2)-O(3) bond length is 1.98 Å. The Mn(2)-O(5) bond length is 2.02 Å. The Mn(2)-O(7) bond length is 1.97 Å. The Mn(2)-F(2) bond length is 2.07 Å. The Mn(2)-F(3) bond length is 2.03 Å. In the third Mn site, Mn(3) is bonded to one O(2), one O(4), one O(5), one O(6), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(5)O4F2 octahedra, corners with three equivalent Mn(4)O5F octahedra, an edgeedge with one Mn(6)O3F3 octahedra, and an edgeedge with one Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-55°. The Mn(3)-O(2) bond length is 1.97 Å. The Mn(3)-O(4) bond length is 1.95 Å. The Mn(3)-O(5) bond length is 1.89 Å. The Mn(3)-O(6) bond length is 1.97 Å. The Mn(3)-F(1) bond length is 2.02 Å. The Mn(3)-F(2) bond length is 2.14 Å. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(5), one O(6), one O(8), and one F(4) atom to form MnO5F octahedra that share corners with two equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. The Mn(4)-O(2) bond length is 1.94 Å. The Mn(4)-O(3) bond length is 2.02 Å. The Mn(4)-O(5) bond length is 2.09 Å. The Mn(4)-O(6) bond length is 1.94 Å. The Mn(4)-O(8) bond length is 1.97 Å. The Mn(4)-F(4) bond length is 2.13 Å. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one O(6), one O(7), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 40-58°. The Mn(5)-O(1) bond length is 1.95 Å. The Mn(5)-O(2) bond length is 1.96 Å. The Mn(5)-O(6) bond length is 1.95 Å. The Mn(5)-O(7) bond length is 1.96 Å. The Mn(5)-F(1) bond length is 2.06 Å. The Mn(5)-F(3) bond length is 2.04 Å. In the sixth Mn site, Mn(6) is bonded to one O(3), one O(4), one O(8), one F(1), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(5)O4F2 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(4)O5F octahedra, an edgeedge with one Mn(2)O4F2 octahedra, and an edgeedge with one Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. The Mn(6)-O(3) bond length is 1.96 Å. The Mn(6)-O(4) bond length is 1.98 Å. The Mn(6)-O(8) bond length is 1.91 Å. The Mn(6)-F(1) bond length is 2.12 Å. The Mn(6)-F(3) bond length is 2.10 Å. The Mn(6)-F(4) bond length is 2.04 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom.

[CIF] data_Mn3(O2F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.390 _cell_length_b 5.549 _cell_length_c 5.546 _cell_angle_alpha 70.933 _cell_angle_beta 71.348 _cell_angle_gamma 71.496 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3(O2F)2 _chemical_formula_sum 'Mn6 O8 F4' _cell_volume 197.821 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.838 0.681 0.691 1.0 Mn Mn1 1 0.672 0.332 0.342 1.0 Mn Mn2 1 0.318 0.647 0.659 1.0 Mn Mn3 1 0.171 0.317 0.328 1.0 Mn Mn4 1 0.497 0.992 0.003 1.0 Mn Mn5 1 0.001 0.029 0.979 1.0 O O6 1 0.670 0.027 0.650 1.0 O O7 1 0.332 0.350 0.971 1.0 O O8 1 0.961 0.235 0.226 1.0 O O9 1 0.035 0.780 0.771 1.0 O O10 1 0.375 0.429 0.431 1.0 O O11 1 0.331 0.959 0.361 1.0 O O12 1 0.668 0.638 0.037 1.0 O O13 1 0.999 0.325 0.681 1.0 F F14 1 0.309 0.874 0.885 1.0 F F15 1 0.630 0.577 0.577 1.0 F F16 1 0.694 0.099 0.112 1.0 F F17 1 1.000 0.710 0.296 1.0 [/CIF]

CuSO4

Pnma

orthorhombic

CuSO4 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. S(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cu(1) and one S(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one S(1) atom.

CuSO4 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. Both Cu(1)-O(1) bond lengths are 1.92 Å. Both Cu(1)-O(2) bond lengths are 2.37 Å. Both Cu(1)-O(3) bond lengths are 2.03 Å. S(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. The S(1)-O(2) bond length is 1.45 Å. The S(1)-O(3) bond length is 1.52 Å. Both S(1)-O(1) bond lengths are 1.47 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cu(1) and one S(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one S(1) atom.

[CIF] data_CuSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.852 _cell_length_b 6.617 _cell_length_c 8.385 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuSO4 _chemical_formula_sum 'Cu4 S4 O16' _cell_volume 269.164 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.500 0.500 0.500 1.0 Cu Cu1 1 0.000 0.500 0.000 1.0 Cu Cu2 1 0.500 0.000 0.500 1.0 Cu Cu3 1 0.000 0.000 0.000 1.0 S S4 1 0.951 0.750 0.317 1.0 S S5 1 0.451 0.250 0.183 1.0 S S6 1 0.049 0.250 0.683 1.0 S S7 1 0.549 0.750 0.817 1.0 O O8 1 0.188 0.435 0.631 1.0 O O9 1 0.688 0.565 0.869 1.0 O O10 1 0.812 0.935 0.369 1.0 O O11 1 0.312 0.065 0.131 1.0 O O12 1 0.812 0.565 0.369 1.0 O O13 1 0.312 0.435 0.131 1.0 O O14 1 0.188 0.065 0.631 1.0 O O15 1 0.688 0.935 0.869 1.0 O O16 1 0.263 0.750 0.868 1.0 O O17 1 0.763 0.250 0.632 1.0 O O18 1 0.737 0.250 0.132 1.0 O O19 1 0.237 0.750 0.368 1.0 O O20 1 0.568 0.750 0.636 1.0 O O21 1 0.068 0.250 0.864 1.0 O O22 1 0.432 0.250 0.364 1.0 O O23 1 0.932 0.750 0.136 1.0 [/CIF]

HoPd

Pm-3m

cubic

HoPd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Ho(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. Pd(1) is bonded in a body-centered cubic geometry to eight equivalent Ho(1) atoms.

HoPd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Ho(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. All Ho(1)-Pd(1) bond lengths are 3.01 Å. Pd(1) is bonded in a body-centered cubic geometry to eight equivalent Ho(1) atoms.

[CIF] data_HoPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.471 _cell_length_b 3.471 _cell_length_c 3.471 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoPd _chemical_formula_sum 'Ho1 Pd1' _cell_volume 41.826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.000 0.000 0.000 1.0 Pd Pd1 1 0.500 0.500 0.500 1.0 [/CIF]