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Yb11InSb9

Iba2

orthorhombic

Yb11InSb9 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Iba2 space group. There are six inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one Sb(2), one Sb(3), one Sb(4), one Sb(5), and two equivalent Sb(1) atoms to form distorted corner-sharing YbSb6 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. In the second Yb site, Yb(2) is bonded in a 8-coordinate geometry to one In(1), one Sb(1), one Sb(5), two equivalent Sb(2), and three equivalent Sb(3) atoms. In the third Yb site, Yb(3) is bonded in a 7-coordinate geometry to one In(1), two equivalent Sb(1), two equivalent Sb(3), and two equivalent Sb(5) atoms. In the fourth Yb site, Yb(4) is bonded in a 7-coordinate geometry to one Sb(3), one Sb(4), one Sb(5), two equivalent Sb(1), and two equivalent Sb(2) atoms. In the fifth Yb site, Yb(5) is bonded in a 5-coordinate geometry to one In(1), one Sb(1), one Sb(3), one Sb(4), two equivalent Sb(2), and two equivalent Sb(5) atoms. In the sixth Yb site, Yb(6) is bonded in a 6-coordinate geometry to one In(1), one Sb(1), one Sb(2), one Sb(3), one Sb(4), and two equivalent Sb(5) atoms. In(1) is bonded in a 11-coordinate geometry to one Yb(3), two equivalent Yb(2), two equivalent Yb(5), two equivalent Yb(6), two equivalent Sb(3), and two equivalent Sb(5) atoms. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Yb(2), one Yb(3), one Yb(5), one Yb(6), two equivalent Yb(1), and two equivalent Yb(4) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Yb(1), one Yb(6), two equivalent Yb(2), two equivalent Yb(4), two equivalent Yb(5), and one Sb(2) atom. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to one Yb(1), one Yb(3), one Yb(4), one Yb(5), one Yb(6), three equivalent Yb(2), and one In(1) atom. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to two equivalent Yb(1), two equivalent Yb(4), two equivalent Yb(5), and two equivalent Yb(6) atoms. In the fifth Sb site, Sb(5) is bonded in a 9-coordinate geometry to one Yb(1), one Yb(2), one Yb(3), one Yb(4), two equivalent Yb(5), two equivalent Yb(6), and one In(1) atom.

Yb11InSb9 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Iba2 space group. There are six inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one Sb(2), one Sb(3), one Sb(4), one Sb(5), and two equivalent Sb(1) atoms to form distorted corner-sharing YbSb6 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. The Yb(1)-Sb(2) bond length is 3.06 Å. The Yb(1)-Sb(3) bond length is 3.31 Å. The Yb(1)-Sb(4) bond length is 3.27 Å. The Yb(1)-Sb(5) bond length is 3.14 Å. There is one shorter (3.04 Å) and one longer (3.19 Å) Yb(1)-Sb(1) bond length. In the second Yb site, Yb(2) is bonded in a 8-coordinate geometry to one In(1), one Sb(1), one Sb(5), two equivalent Sb(2), and three equivalent Sb(3) atoms. The Yb(2)-In(1) bond length is 3.41 Å. The Yb(2)-Sb(1) bond length is 3.05 Å. The Yb(2)-Sb(5) bond length is 3.20 Å. There is one shorter (3.56 Å) and one longer (3.61 Å) Yb(2)-Sb(2) bond length. There are a spread of Yb(2)-Sb(3) bond distances ranging from 3.48-3.65 Å. In the third Yb site, Yb(3) is bonded in a 7-coordinate geometry to one In(1), two equivalent Sb(1), two equivalent Sb(3), and two equivalent Sb(5) atoms. The Yb(3)-In(1) bond length is 3.61 Å. Both Yb(3)-Sb(1) bond lengths are 3.02 Å. Both Yb(3)-Sb(3) bond lengths are 3.55 Å. Both Yb(3)-Sb(5) bond lengths are 3.37 Å. In the fourth Yb site, Yb(4) is bonded in a 7-coordinate geometry to one Sb(3), one Sb(4), one Sb(5), two equivalent Sb(1), and two equivalent Sb(2) atoms. The Yb(4)-Sb(3) bond length is 3.08 Å. The Yb(4)-Sb(4) bond length is 3.03 Å. The Yb(4)-Sb(5) bond length is 3.73 Å. There is one shorter (3.41 Å) and one longer (3.46 Å) Yb(4)-Sb(1) bond length. Both Yb(4)-Sb(2) bond lengths are 3.45 Å. In the fifth Yb site, Yb(5) is bonded in a 5-coordinate geometry to one In(1), one Sb(1), one Sb(3), one Sb(4), two equivalent Sb(2), and two equivalent Sb(5) atoms. The Yb(5)-In(1) bond length is 3.80 Å. The Yb(5)-Sb(1) bond length is 3.86 Å. The Yb(5)-Sb(3) bond length is 3.17 Å. The Yb(5)-Sb(4) bond length is 3.03 Å. There is one shorter (3.38 Å) and one longer (3.42 Å) Yb(5)-Sb(2) bond length. There is one shorter (3.32 Å) and one longer (3.86 Å) Yb(5)-Sb(5) bond length. In the sixth Yb site, Yb(6) is bonded in a 6-coordinate geometry to one In(1), one Sb(1), one Sb(2), one Sb(3), one Sb(4), and two equivalent Sb(5) atoms. The Yb(6)-In(1) bond length is 3.62 Å. The Yb(6)-Sb(1) bond length is 3.08 Å. The Yb(6)-Sb(2) bond length is 3.05 Å. The Yb(6)-Sb(3) bond length is 3.40 Å. The Yb(6)-Sb(4) bond length is 3.35 Å. There is one shorter (3.27 Å) and one longer (3.28 Å) Yb(6)-Sb(5) bond length. In(1) is bonded in a 11-coordinate geometry to one Yb(3), two equivalent Yb(2), two equivalent Yb(5), two equivalent Yb(6), two equivalent Sb(3), and two equivalent Sb(5) atoms. Both In(1)-Sb(3) bond lengths are 2.88 Å. Both In(1)-Sb(5) bond lengths are 2.89 Å. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Yb(2), one Yb(3), one Yb(5), one Yb(6), two equivalent Yb(1), and two equivalent Yb(4) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Yb(1), one Yb(6), two equivalent Yb(2), two equivalent Yb(4), two equivalent Yb(5), and one Sb(2) atom. The Sb(2)-Sb(2) bond length is 2.84 Å. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to one Yb(1), one Yb(3), one Yb(4), one Yb(5), one Yb(6), three equivalent Yb(2), and one In(1) atom. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to two equivalent Yb(1), two equivalent Yb(4), two equivalent Yb(5), and two equivalent Yb(6) atoms. In the fifth Sb site, Sb(5) is bonded in a 9-coordinate geometry to one Yb(1), one Yb(2), one Yb(3), one Yb(4), two equivalent Yb(5), two equivalent Yb(6), and one In(1) atom.

[CIF] data_Yb11InSb9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.927 _cell_length_b 11.926 _cell_length_c 11.927 _cell_angle_alpha 120.962 _cell_angle_beta 117.435 _cell_angle_gamma 91.420 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb11InSb9 _chemical_formula_sum 'Yb22 In2 Sb18' _cell_volume 1212.335 _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 0.564 0.913 0.794 1.0 Yb Yb1 1 0.326 0.665 0.990 1.0 Yb Yb2 1 0.119 0.770 0.206 1.0 Yb Yb3 1 0.325 0.325 0.000 1.0 Yb Yb4 1 0.317 0.053 0.629 1.0 Yb Yb5 1 0.071 0.444 0.258 1.0 Yb Yb6 1 0.931 0.746 0.359 1.0 Yb Yb7 1 0.064 0.270 0.651 1.0 Yb Yb8 1 0.388 0.573 0.641 1.0 Yb Yb9 1 0.571 0.312 0.626 1.0 Yb Yb10 1 0.619 0.413 0.349 1.0 Yb Yb11 1 0.686 0.944 0.374 1.0 Yb Yb12 1 0.176 0.165 0.339 1.0 Yb Yb13 1 0.424 0.688 0.371 1.0 Yb Yb14 1 0.924 0.553 0.735 1.0 Yb Yb15 1 0.676 0.336 0.010 1.0 Yb Yb16 1 0.825 0.825 0.000 1.0 Yb Yb17 1 0.431 0.073 0.185 1.0 Yb Yb18 1 0.826 0.836 0.661 1.0 Yb Yb19 1 0.817 0.188 0.265 1.0 Yb Yb20 1 0.888 0.246 0.815 1.0 Yb Yb21 1 0.186 0.812 0.742 1.0 In In22 1 0.609 0.609 1.000 1.0 In In23 1 0.109 0.109 1.000 1.0 Sb Sb24 1 0.995 0.995 0.353 1.0 Sb Sb25 1 0.893 0.538 0.426 1.0 Sb Sb26 1 0.112 0.467 0.574 1.0 Sb Sb27 1 0.376 0.359 0.747 1.0 Sb Sb28 1 0.876 0.129 0.017 1.0 Sb Sb29 1 0.612 0.629 0.253 1.0 Sb Sb30 1 0.748 0.248 0.500 1.0 Sb Sb31 1 0.641 0.642 0.647 1.0 Sb Sb32 1 0.836 0.538 0.991 1.0 Sb Sb33 1 0.112 0.859 0.983 1.0 Sb Sb34 1 0.495 0.142 0.000 1.0 Sb Sb35 1 0.612 0.039 0.645 1.0 Sb Sb36 1 0.141 0.495 1.000 1.0 Sb Sb37 1 0.248 0.748 0.500 1.0 Sb Sb38 1 0.393 0.967 0.355 1.0 Sb Sb39 1 0.336 0.345 0.297 1.0 Sb Sb40 1 0.548 0.845 0.009 1.0 Sb Sb41 1 0.048 0.038 0.703 1.0 [/CIF]

MgFe8(O7F)2

P1

triclinic

MgFe8(O7F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(8), and one F(2) atom to form distorted MgO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra, a cornercorner with one Fe(3)O4F square pyramid, a cornercorner with one Fe(6)O4F square pyramid, a cornercorner with one Fe(5)O5 square pyramid, an edgeedge with one Fe(3)O4F square pyramid, a faceface with one Fe(2)O5F octahedra, and a faceface with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 37-44°. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O5F octahedra, a cornercorner with one Fe(6)O4F square pyramid, a cornercorner with one Fe(5)O5 square pyramid, corners with two equivalent Fe(3)O4F square pyramids, an edgeedge with one Fe(2)O5F octahedra, and an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 37-44°. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one F(2) atom to form distorted FeO5F octahedra that share a cornercorner with one Fe(3)O4F square pyramid, a cornercorner with one Fe(5)O5 square pyramid, corners with two equivalent Fe(6)O4F square pyramids, an edgeedge with one Fe(1)O5F octahedra, an edgeedge with one Fe(7)O6 octahedra, and a faceface with one Mg(1)O5F octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(11), one O(5), one O(8), and one F(2) atom to form distorted FeO4F square pyramids that share a cornercorner with one Mg(1)O5F octahedra, a cornercorner with one Fe(2)O5F octahedra, a cornercorner with one Fe(7)O6 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, an edgeedge with one Mg(1)O5F octahedra, an edgeedge with one Fe(6)O4F square pyramid, and an edgeedge with one Fe(5)O5 square pyramid. The corner-sharing octahedral tilt angles range from 44-77°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(6), one O(7), one O(9), and one F(1) atom. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form FeO5 square pyramids that share a cornercorner with one Mg(1)O5F octahedra, a cornercorner with one Fe(1)O5F octahedra, a cornercorner with one Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra, and an edgeedge with one Fe(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 44-72°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(13), one O(14), one O(7), and one F(2) atom to form distorted FeO4F square pyramids that share a cornercorner with one Mg(1)O5F octahedra, a cornercorner with one Fe(1)O5F octahedra, a cornercorner with one Fe(8)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra, and an edgeedge with one Fe(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 44-67°. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(12), one O(13), one O(14), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mg(1)O5F octahedra, a cornercorner with one Fe(3)O4F square pyramid, corners with two equivalent Fe(6)O4F square pyramids, corners with two equivalent Fe(5)O5 square pyramids, an edgeedge with one Fe(2)O5F octahedra, and an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 41-44°. In the eighth Fe site, Fe(8) is bonded to one O(11), one O(13), one O(2), one O(6), one O(8), and one F(1) atom to form FeO5F octahedra that share a cornercorner with one Fe(6)O4F square pyramid, corners with two equivalent Fe(3)O4F square pyramids, corners with two equivalent Fe(5)O5 square pyramids, an edgeedge with one Fe(1)O5F octahedra, an edgeedge with one Fe(7)O6 octahedra, and a faceface with one Mg(1)O5F octahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(8) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one Fe(2), and one Fe(7) 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 Fe(5) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted tetrahedral geometry to one Mg(1), one Fe(3), one Fe(5), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(3), one Fe(7), and one Fe(8) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(7) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(6), one Fe(7), and one Fe(8) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted L-shaped geometry to one Fe(1), one Fe(4), and one Fe(8) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom.

MgFe8(O7F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(8), and one F(2) atom to form distorted MgO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra, a cornercorner with one Fe(3)O4F square pyramid, a cornercorner with one Fe(6)O4F square pyramid, a cornercorner with one Fe(5)O5 square pyramid, an edgeedge with one Fe(3)O4F square pyramid, a faceface with one Fe(2)O5F octahedra, and a faceface with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 37-44°. The Mg(1)-O(11) bond length is 2.20 Å. The Mg(1)-O(2) bond length is 2.07 Å. The Mg(1)-O(3) bond length is 2.09 Å. The Mg(1)-O(4) bond length is 2.01 Å. The Mg(1)-O(8) bond length is 2.02 Å. The Mg(1)-F(2) bond length is 2.06 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O5F octahedra, a cornercorner with one Fe(6)O4F square pyramid, a cornercorner with one Fe(5)O5 square pyramid, corners with two equivalent Fe(3)O4F square pyramids, an edgeedge with one Fe(2)O5F octahedra, and an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 37-44°. The Fe(1)-O(1) bond length is 2.08 Å. The Fe(1)-O(10) bond length is 2.00 Å. The Fe(1)-O(2) bond length is 1.95 Å. The Fe(1)-O(3) bond length is 1.97 Å. The Fe(1)-O(5) bond length is 2.13 Å. The Fe(1)-F(1) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one F(2) atom to form distorted FeO5F octahedra that share a cornercorner with one Fe(3)O4F square pyramid, a cornercorner with one Fe(5)O5 square pyramid, corners with two equivalent Fe(6)O4F square pyramids, an edgeedge with one Fe(1)O5F octahedra, an edgeedge with one Fe(7)O6 octahedra, and a faceface with one Mg(1)O5F octahedra. The Fe(2)-O(10) bond length is 1.88 Å. The Fe(2)-O(12) bond length is 1.88 Å. The Fe(2)-O(3) bond length is 1.87 Å. The Fe(2)-O(4) bond length is 1.88 Å. The Fe(2)-O(7) bond length is 1.94 Å. The Fe(2)-F(2) bond length is 2.42 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(11), one O(5), one O(8), and one F(2) atom to form distorted FeO4F square pyramids that share a cornercorner with one Mg(1)O5F octahedra, a cornercorner with one Fe(2)O5F octahedra, a cornercorner with one Fe(7)O6 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, an edgeedge with one Mg(1)O5F octahedra, an edgeedge with one Fe(6)O4F square pyramid, and an edgeedge with one Fe(5)O5 square pyramid. The corner-sharing octahedral tilt angles range from 44-77°. The Fe(3)-O(1) bond length is 1.93 Å. The Fe(3)-O(11) bond length is 1.93 Å. The Fe(3)-O(5) bond length is 2.03 Å. The Fe(3)-O(8) bond length is 1.93 Å. The Fe(3)-F(2) bond length is 2.10 Å. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(6), one O(7), one O(9), and one F(1) atom. The Fe(4)-O(10) bond length is 2.01 Å. The Fe(4)-O(14) bond length is 1.89 Å. The Fe(4)-O(6) bond length is 1.92 Å. The Fe(4)-O(7) bond length is 1.87 Å. The Fe(4)-O(9) bond length is 1.94 Å. The Fe(4)-F(1) bond length is 2.59 Å. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form FeO5 square pyramids that share a cornercorner with one Mg(1)O5F octahedra, a cornercorner with one Fe(1)O5F octahedra, a cornercorner with one Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra, and an edgeedge with one Fe(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 44-72°. The Fe(5)-O(12) bond length is 1.97 Å. The Fe(5)-O(5) bond length is 1.89 Å. The Fe(5)-O(6) bond length is 1.91 Å. The Fe(5)-O(8) bond length is 1.94 Å. The Fe(5)-O(9) bond length is 1.92 Å. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(13), one O(14), one O(7), and one F(2) atom to form distorted FeO4F square pyramids that share a cornercorner with one Mg(1)O5F octahedra, a cornercorner with one Fe(1)O5F octahedra, a cornercorner with one Fe(8)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra, and an edgeedge with one Fe(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 44-67°. The Fe(6)-O(1) bond length is 1.97 Å. The Fe(6)-O(13) bond length is 1.90 Å. The Fe(6)-O(14) bond length is 2.05 Å. The Fe(6)-O(7) bond length is 1.92 Å. The Fe(6)-F(2) bond length is 2.04 Å. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(12), one O(13), one O(14), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mg(1)O5F octahedra, a cornercorner with one Fe(3)O4F square pyramid, corners with two equivalent Fe(6)O4F square pyramids, corners with two equivalent Fe(5)O5 square pyramids, an edgeedge with one Fe(2)O5F octahedra, and an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 41-44°. The Fe(7)-O(11) bond length is 2.05 Å. The Fe(7)-O(12) bond length is 1.99 Å. The Fe(7)-O(13) bond length is 1.98 Å. The Fe(7)-O(14) bond length is 2.10 Å. The Fe(7)-O(4) bond length is 1.94 Å. The Fe(7)-O(9) bond length is 2.18 Å. In the eighth Fe site, Fe(8) is bonded to one O(11), one O(13), one O(2), one O(6), one O(8), and one F(1) atom to form FeO5F octahedra that share a cornercorner with one Fe(6)O4F square pyramid, corners with two equivalent Fe(3)O4F square pyramids, corners with two equivalent Fe(5)O5 square pyramids, an edgeedge with one Fe(1)O5F octahedra, an edgeedge with one Fe(7)O6 octahedra, and a faceface with one Mg(1)O5F octahedra. The Fe(8)-O(11) bond length is 2.04 Å. The Fe(8)-O(13) bond length is 1.92 Å. The Fe(8)-O(2) bond length is 1.91 Å. The Fe(8)-O(6) bond length is 1.95 Å. The Fe(8)-O(8) bond length is 2.21 Å. The Fe(8)-F(1) bond length is 2.00 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(8) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one Fe(2), and one Fe(7) 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 Fe(5) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted tetrahedral geometry to one Mg(1), one Fe(3), one Fe(5), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(3), one Fe(7), and one Fe(8) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(7) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(6), one Fe(7), and one Fe(8) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted L-shaped geometry to one Fe(1), one Fe(4), and one Fe(8) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom.

[CIF] data_MgFe8(O7F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.309 _cell_length_b 8.044 _cell_length_c 5.920 _cell_angle_alpha 115.843 _cell_angle_beta 111.195 _cell_angle_gamma 79.241 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe8(O7F)2 _chemical_formula_sum 'Mg1 Fe8 O14 F2' _cell_volume 291.893 _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 0.257 0.237 0.965 1.0 Fe Fe1 1 0.754 0.237 0.494 1.0 Fe Fe2 1 0.543 0.964 0.991 1.0 Fe Fe3 1 0.224 0.311 0.482 1.0 Fe Fe4 1 0.757 0.776 0.477 1.0 Fe Fe5 1 0.500 0.533 0.974 1.0 Fe Fe6 1 0.009 0.951 0.036 1.0 Fe Fe7 1 0.260 0.745 0.504 1.0 Fe Fe8 1 0.984 0.521 0.997 1.0 O O9 1 0.986 0.178 0.343 1.0 O O10 1 0.953 0.259 0.829 1.0 O O11 1 0.559 0.222 0.154 1.0 O O12 1 0.341 0.999 0.707 1.0 O O13 1 0.519 0.335 0.656 1.0 O O14 1 0.773 0.576 0.152 1.0 O O15 1 0.740 0.915 0.818 1.0 O O16 1 0.239 0.443 0.850 1.0 O O17 1 0.492 0.686 0.325 1.0 O O18 1 0.697 0.968 0.326 1.0 O O19 1 0.193 0.472 0.303 1.0 O O20 1 0.444 0.726 0.836 1.0 O O21 1 0.079 0.767 0.175 1.0 O O22 1 0.029 0.811 0.661 1.0 F F23 1 0.816 0.515 0.642 1.0 F F24 1 0.268 0.075 0.161 1.0 [/CIF]

SiO2

I4_122

tetragonal

SiO2 crystallizes in the tetragonal I4_122 space group. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing SiO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Si(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent Si(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Si(1) atoms.

SiO2 crystallizes in the tetragonal I4_122 space group. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing SiO4 tetrahedra. The Si(1)-O(1) bond length is 1.62 Å. The Si(1)-O(2) bond length is 1.64 Å. The Si(1)-O(3) bond length is 1.61 Å. The Si(1)-O(4) bond length is 1.64 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Si(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent Si(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Si(1) atoms.

[CIF] data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.071 _cell_length_b 12.071 _cell_length_c 12.071 _cell_angle_alpha 152.129 _cell_angle_beta 152.129 _cell_angle_gamma 39.825 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si8 O16' _cell_volume 383.662 _cell_formula_units_Z 8 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 0.060 0.685 0.122 1.0 Si Si1 1 0.187 0.565 0.875 1.0 Si Si2 1 0.435 0.813 0.125 1.0 Si Si3 1 0.315 0.940 0.878 1.0 Si Si4 1 0.690 0.312 0.125 1.0 Si Si5 1 0.563 0.938 0.878 1.0 Si Si6 1 0.688 0.310 0.875 1.0 Si Si7 1 0.062 0.437 0.122 1.0 O O8 1 0.815 0.815 0.000 1.0 O O9 1 0.774 0.226 0.000 1.0 O O10 1 0.610 0.125 0.985 1.0 O O11 1 0.875 0.390 0.015 1.0 O O12 1 0.308 0.808 0.500 1.0 O O13 1 0.976 0.476 0.953 1.0 O O14 1 0.140 0.625 0.015 1.0 O O15 1 0.935 0.435 0.500 1.0 O O16 1 0.192 0.692 0.500 1.0 O O17 1 0.226 0.774 0.000 1.0 O O18 1 0.185 0.185 0.000 1.0 O O19 1 0.565 0.065 0.500 1.0 O O20 1 0.442 0.442 0.000 1.0 O O21 1 0.524 0.024 0.047 1.0 O O22 1 0.558 0.558 0.000 1.0 O O23 1 0.375 0.860 0.985 1.0 [/CIF]

Ba4SrRe3O15Cl

P31m

trigonal

Ba4SrRe3O15Cl crystallizes in the trigonal P31m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(6), one Cl(1), and one Cl(2) atom. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), one Cl(1), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms. Sr(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted trigonal bipyramidal geometry to one O(5), two equivalent O(1), and two equivalent O(3) atoms. In the second Re site, Re(2) is bonded in a distorted trigonal bipyramidal geometry to one O(6), two equivalent O(2), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(4) is bonded to one Ba(1), one Ba(3), one Sr(1), and one Re(2) atom to form distorted OBa2SrRe tetrahedra that share a cornercorner with one Cl(1)Ba6 octahedra, a cornercorner with one Cl(2)Ba6 octahedra, corners with three equivalent O(1)Ba2SrRe tetrahedra, corners with three equivalent O(2)Ba3Re tetrahedra, corners with six equivalent O(3)Ba2SrRe tetrahedra, an edgeedge with one O(1)Ba2SrRe tetrahedra, edges with two equivalent O(2)Ba3Re tetrahedra, and edges with three equivalent O(4)Ba2SrRe tetrahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second O site, O(5) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(2), and one Re(1) atom. In the third O site, O(6) is bonded in a single-bond geometry to one Ba(2), two equivalent Ba(1), and one Re(2) atom. In the fourth O site, O(1) is bonded to one Ba(1), one Ba(2), one Sr(1), and one Re(1) atom to form distorted OBa2SrRe tetrahedra that share corners with two equivalent Cl(2)Ba6 octahedra, corners with three equivalent O(1)Ba2SrRe tetrahedra, corners with three equivalent O(3)Ba2SrRe tetrahedra, corners with three equivalent O(4)Ba2SrRe tetrahedra, corners with four equivalent O(2)Ba3Re tetrahedra, an edgeedge with one Cl(1)Ba6 octahedra, an edgeedge with one O(1)Ba2SrRe tetrahedra, an edgeedge with one O(4)Ba2SrRe tetrahedra, and edges with two equivalent O(3)Ba2SrRe tetrahedra. The corner-sharing octahedral tilt angles range from 49-71°. In the fifth O site, O(2) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Re(2) atom to form distorted OBa3Re tetrahedra that share corners with two equivalent Cl(1)Ba6 octahedra, corners with three equivalent O(3)Ba2SrRe tetrahedra, corners with three equivalent O(4)Ba2SrRe tetrahedra, corners with three equivalent O(2)Ba3Re tetrahedra, corners with four equivalent O(1)Ba2SrRe tetrahedra, an edgeedge with one Cl(2)Ba6 octahedra, an edgeedge with one O(3)Ba2SrRe tetrahedra, an edgeedge with one O(2)Ba3Re tetrahedra, and edges with two equivalent O(4)Ba2SrRe tetrahedra. The corner-sharing octahedral tilt angles range from 49-72°. In the sixth O site, O(3) is bonded to one Ba(2), one Ba(3), one Sr(1), and one Re(1) atom to form distorted OBa2SrRe tetrahedra that share a cornercorner with one Cl(1)Ba6 octahedra, a cornercorner with one Cl(2)Ba6 octahedra, corners with three equivalent O(1)Ba2SrRe tetrahedra, corners with three equivalent O(2)Ba3Re tetrahedra, corners with six equivalent O(4)Ba2SrRe tetrahedra, an edgeedge with one O(2)Ba3Re tetrahedra, edges with two equivalent O(1)Ba2SrRe tetrahedra, and edges with three equivalent O(3)Ba2SrRe tetrahedra. The corner-sharing octahedral tilt angles range from 42-43°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent Ba(1) and three equivalent Ba(2) atoms to form ClBa6 octahedra that share corners with six equivalent O(3)Ba2SrRe tetrahedra, corners with six equivalent O(4)Ba2SrRe tetrahedra, corners with twelve equivalent O(2)Ba3Re tetrahedra, edges with six equivalent O(1)Ba2SrRe tetrahedra, and faces with two equivalent Cl(2)Ba6 octahedra. In the second Cl site, Cl(2) is bonded to three equivalent Ba(1) and three equivalent Ba(2) atoms to form ClBa6 octahedra that share corners with six equivalent O(3)Ba2SrRe tetrahedra, corners with six equivalent O(4)Ba2SrRe tetrahedra, corners with twelve equivalent O(1)Ba2SrRe tetrahedra, edges with six equivalent O(2)Ba3Re tetrahedra, and faces with two equivalent Cl(1)Ba6 octahedra.

Ba4SrRe3O15Cl crystallizes in the trigonal P31m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(6), one Cl(1), and one Cl(2) atom. The Ba(1)-O(5) bond length is 3.02 Å. Both Ba(1)-O(1) bond lengths are 2.77 Å. Both Ba(1)-O(2) bond lengths are 2.91 Å. Both Ba(1)-O(4) bond lengths are 2.78 Å. Both Ba(1)-O(6) bond lengths are 3.21 Å. The Ba(1)-Cl(1) bond length is 3.62 Å. The Ba(1)-Cl(2) bond length is 3.41 Å. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), one Cl(1), and one Cl(2) atom. The Ba(2)-O(6) bond length is 3.01 Å. Both Ba(2)-O(1) bond lengths are 2.92 Å. Both Ba(2)-O(2) bond lengths are 2.77 Å. Both Ba(2)-O(3) bond lengths are 2.77 Å. Both Ba(2)-O(5) bond lengths are 3.22 Å. The Ba(2)-Cl(1) bond length is 3.40 Å. The Ba(2)-Cl(2) bond length is 3.62 Å. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms. All Ba(3)-O(2) bond lengths are 2.77 Å. All Ba(3)-O(3) bond lengths are 2.80 Å. All Ba(3)-O(4) bond lengths are 2.74 Å. Sr(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. All Sr(1)-O(1) bond lengths are 2.74 Å. All Sr(1)-O(3) bond lengths are 2.68 Å. All Sr(1)-O(4) bond lengths are 2.77 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted trigonal bipyramidal geometry to one O(5), two equivalent O(1), and two equivalent O(3) atoms. The Re(1)-O(5) bond length is 1.77 Å. Both Re(1)-O(1) bond lengths are 1.85 Å. Both Re(1)-O(3) bond lengths are 1.87 Å. In the second Re site, Re(2) is bonded in a distorted trigonal bipyramidal geometry to one O(6), two equivalent O(2), and two equivalent O(4) atoms. The Re(2)-O(6) bond length is 1.76 Å. Both Re(2)-O(2) bond lengths are 1.85 Å. Both Re(2)-O(4) bond lengths are 1.87 Å. There are six inequivalent O sites. In the first O site, O(4) is bonded to one Ba(1), one Ba(3), one Sr(1), and one Re(2) atom to form distorted OBa2SrRe tetrahedra that share a cornercorner with one Cl(1)Ba6 octahedra, a cornercorner with one Cl(2)Ba6 octahedra, corners with three equivalent O(1)Ba2SrRe tetrahedra, corners with three equivalent O(2)Ba3Re tetrahedra, corners with six equivalent O(3)Ba2SrRe tetrahedra, an edgeedge with one O(1)Ba2SrRe tetrahedra, edges with two equivalent O(2)Ba3Re tetrahedra, and edges with three equivalent O(4)Ba2SrRe tetrahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second O site, O(5) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(2), and one Re(1) atom. In the third O site, O(6) is bonded in a single-bond geometry to one Ba(2), two equivalent Ba(1), and one Re(2) atom. In the fourth O site, O(1) is bonded to one Ba(1), one Ba(2), one Sr(1), and one Re(1) atom to form distorted OBa2SrRe tetrahedra that share corners with two equivalent Cl(2)Ba6 octahedra, corners with three equivalent O(1)Ba2SrRe tetrahedra, corners with three equivalent O(3)Ba2SrRe tetrahedra, corners with three equivalent O(4)Ba2SrRe tetrahedra, corners with four equivalent O(2)Ba3Re tetrahedra, an edgeedge with one Cl(1)Ba6 octahedra, an edgeedge with one O(1)Ba2SrRe tetrahedra, an edgeedge with one O(4)Ba2SrRe tetrahedra, and edges with two equivalent O(3)Ba2SrRe tetrahedra. The corner-sharing octahedral tilt angles range from 49-71°. In the fifth O site, O(2) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Re(2) atom to form distorted OBa3Re tetrahedra that share corners with two equivalent Cl(1)Ba6 octahedra, corners with three equivalent O(3)Ba2SrRe tetrahedra, corners with three equivalent O(4)Ba2SrRe tetrahedra, corners with three equivalent O(2)Ba3Re tetrahedra, corners with four equivalent O(1)Ba2SrRe tetrahedra, an edgeedge with one Cl(2)Ba6 octahedra, an edgeedge with one O(3)Ba2SrRe tetrahedra, an edgeedge with one O(2)Ba3Re tetrahedra, and edges with two equivalent O(4)Ba2SrRe tetrahedra. The corner-sharing octahedral tilt angles range from 49-72°. In the sixth O site, O(3) is bonded to one Ba(2), one Ba(3), one Sr(1), and one Re(1) atom to form distorted OBa2SrRe tetrahedra that share a cornercorner with one Cl(1)Ba6 octahedra, a cornercorner with one Cl(2)Ba6 octahedra, corners with three equivalent O(1)Ba2SrRe tetrahedra, corners with three equivalent O(2)Ba3Re tetrahedra, corners with six equivalent O(4)Ba2SrRe tetrahedra, an edgeedge with one O(2)Ba3Re tetrahedra, edges with two equivalent O(1)Ba2SrRe tetrahedra, and edges with three equivalent O(3)Ba2SrRe tetrahedra. The corner-sharing octahedral tilt angles range from 42-43°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent Ba(1) and three equivalent Ba(2) atoms to form ClBa6 octahedra that share corners with six equivalent O(3)Ba2SrRe tetrahedra, corners with six equivalent O(4)Ba2SrRe tetrahedra, corners with twelve equivalent O(2)Ba3Re tetrahedra, edges with six equivalent O(1)Ba2SrRe tetrahedra, and faces with two equivalent Cl(2)Ba6 octahedra. In the second Cl site, Cl(2) is bonded to three equivalent Ba(1) and three equivalent Ba(2) atoms to form ClBa6 octahedra that share corners with six equivalent O(3)Ba2SrRe tetrahedra, corners with six equivalent O(4)Ba2SrRe tetrahedra, corners with twelve equivalent O(1)Ba2SrRe tetrahedra, edges with six equivalent O(2)Ba3Re tetrahedra, and faces with two equivalent Cl(1)Ba6 octahedra.

[CIF] data_Ba4SrRe3ClO15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.004 _cell_length_b 11.004 _cell_length_c 7.892 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4SrRe3ClO15 _chemical_formula_sum 'Ba8 Sr2 Re6 Cl2 O30' _cell_volume 827.601 _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 Ba Ba0 1 0.736 0.000 0.761 1.0 Ba Ba1 1 0.264 0.264 0.761 1.0 Ba Ba2 1 0.000 0.736 0.761 1.0 Ba Ba3 1 0.264 0.000 0.260 1.0 Ba Ba4 1 0.736 0.736 0.260 1.0 Ba Ba5 1 0.000 0.264 0.260 1.0 Ba Ba6 1 0.333 0.667 0.501 1.0 Ba Ba7 1 0.667 0.333 0.501 1.0 Sr Sr8 1 0.667 0.333 0.005 1.0 Sr Sr9 1 0.333 0.667 0.005 1.0 Re Re10 1 0.609 0.000 0.202 1.0 Re Re11 1 0.391 0.391 0.202 1.0 Re Re12 1 0.000 0.609 0.202 1.0 Re Re13 1 0.390 0.000 0.706 1.0 Re Re14 1 0.610 0.610 0.706 1.0 Re Re15 1 0.000 0.390 0.706 1.0 Cl Cl16 1 0.000 0.000 0.035 1.0 Cl Cl17 1 0.000 0.000 0.535 1.0 O O18 1 0.608 0.866 0.060 1.0 O O19 1 0.258 0.392 0.060 1.0 O O20 1 0.134 0.742 0.060 1.0 O O21 1 0.742 0.134 0.060 1.0 O O22 1 0.866 0.608 0.060 1.0 O O23 1 0.392 0.258 0.060 1.0 O O24 1 0.390 0.132 0.562 1.0 O O25 1 0.743 0.610 0.562 1.0 O O26 1 0.868 0.257 0.562 1.0 O O27 1 0.257 0.868 0.562 1.0 O O28 1 0.132 0.390 0.562 1.0 O O29 1 0.610 0.743 0.562 1.0 O O30 1 0.421 0.867 0.242 1.0 O O31 1 0.446 0.579 0.242 1.0 O O32 1 0.133 0.554 0.242 1.0 O O33 1 0.554 0.133 0.242 1.0 O O34 1 0.867 0.421 0.242 1.0 O O35 1 0.579 0.446 0.242 1.0 O O36 1 0.578 0.134 0.750 1.0 O O37 1 0.556 0.422 0.750 1.0 O O38 1 0.866 0.444 0.750 1.0 O O39 1 0.444 0.866 0.750 1.0 O O40 1 0.134 0.578 0.750 1.0 O O41 1 0.422 0.556 0.750 1.0 O O42 1 0.707 0.000 0.380 1.0 O O43 1 0.293 0.293 0.380 1.0 O O44 1 0.000 0.707 0.380 1.0 O O45 1 0.292 0.000 0.881 1.0 O O46 1 0.708 0.708 0.881 1.0 O O47 1 0.000 0.292 0.881 1.0 [/CIF]

TmPd3

Pm-3m

cubic

TmPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Tm(1) is bonded to twelve equivalent Pd(1) atoms to form a mixture of corner and face-sharing TmPd12 cuboctahedra. Pd(1) is bonded in a distorted square co-planar geometry to four equivalent Tm(1) atoms.

TmPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Tm(1) is bonded to twelve equivalent Pd(1) atoms to form a mixture of corner and face-sharing TmPd12 cuboctahedra. All Tm(1)-Pd(1) bond lengths are 2.87 Å. Pd(1) is bonded in a distorted square co-planar geometry to four equivalent Tm(1) atoms.

[CIF] data_TmPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.059 _cell_length_b 4.059 _cell_length_c 4.059 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmPd3 _chemical_formula_sum 'Tm1 Pd3' _cell_volume 66.875 _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 0.000 0.000 0.000 1.0 Pd Pd1 1 0.500 0.000 0.500 1.0 Pd Pd2 1 0.000 0.500 0.500 1.0 Pd Pd3 1 0.500 0.500 0.000 1.0 [/CIF]

SmRh3

P6_3/mmc

hexagonal

SmRh3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 12-coordinate geometry to three equivalent Rh(4) and nine equivalent Rh(1) atoms. In the second Sm site, Sm(2) is bonded in a distorted hexagonal planar geometry to three equivalent Rh(2), three equivalent Rh(3), and twelve equivalent Rh(1) atoms. There are four inequivalent Rh sites. In the first Rh site, Rh(1) is bonded to two equivalent Sm(2), three equivalent Sm(1), one Rh(2), one Rh(3), one Rh(4), and four equivalent Rh(1) atoms to form distorted RhSm5Rh7 cuboctahedra that share corners with two equivalent Rh(4)Sm6Rh6 cuboctahedra, corners with fifteen equivalent Rh(1)Sm5Rh7 cuboctahedra, edges with eight equivalent Rh(1)Sm5Rh7 cuboctahedra, faces with three equivalent Rh(4)Sm6Rh6 cuboctahedra, and faces with eleven equivalent Rh(1)Sm5Rh7 cuboctahedra. In the second Rh site, Rh(2) is bonded in a 9-coordinate geometry to three equivalent Sm(2) and six equivalent Rh(1) atoms. In the third Rh site, Rh(3) is bonded in a 9-coordinate geometry to three equivalent Sm(2) and six equivalent Rh(1) atoms. In the fourth Rh site, Rh(4) is bonded to six equivalent Sm(1) and six equivalent Rh(1) atoms to form RhSm6Rh6 cuboctahedra that share corners with twelve equivalent Rh(1)Sm5Rh7 cuboctahedra, edges with six equivalent Rh(4)Sm6Rh6 cuboctahedra, and faces with eighteen equivalent Rh(1)Sm5Rh7 cuboctahedra.

SmRh3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 12-coordinate geometry to three equivalent Rh(4) and nine equivalent Rh(1) atoms. All Sm(1)-Rh(4) bond lengths are 3.13 Å. There are six shorter (3.03 Å) and three longer (3.33 Å) Sm(1)-Rh(1) bond lengths. In the second Sm site, Sm(2) is bonded in a distorted hexagonal planar geometry to three equivalent Rh(2), three equivalent Rh(3), and twelve equivalent Rh(1) atoms. All Sm(2)-Rh(2) bond lengths are 3.04 Å. All Sm(2)-Rh(3) bond lengths are 3.04 Å. All Sm(2)-Rh(1) bond lengths are 3.40 Å. There are four inequivalent Rh sites. In the first Rh site, Rh(1) is bonded to two equivalent Sm(2), three equivalent Sm(1), one Rh(2), one Rh(3), one Rh(4), and four equivalent Rh(1) atoms to form distorted RhSm5Rh7 cuboctahedra that share corners with two equivalent Rh(4)Sm6Rh6 cuboctahedra, corners with fifteen equivalent Rh(1)Sm5Rh7 cuboctahedra, edges with eight equivalent Rh(1)Sm5Rh7 cuboctahedra, faces with three equivalent Rh(4)Sm6Rh6 cuboctahedra, and faces with eleven equivalent Rh(1)Sm5Rh7 cuboctahedra. The Rh(1)-Rh(2) bond length is 2.63 Å. The Rh(1)-Rh(3) bond length is 2.63 Å. The Rh(1)-Rh(4) bond length is 2.70 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Rh(1)-Rh(1) bond lengths. In the second Rh site, Rh(2) is bonded in a 9-coordinate geometry to three equivalent Sm(2) and six equivalent Rh(1) atoms. In the third Rh site, Rh(3) is bonded in a 9-coordinate geometry to three equivalent Sm(2) and six equivalent Rh(1) atoms. In the fourth Rh site, Rh(4) is bonded to six equivalent Sm(1) and six equivalent Rh(1) atoms to form RhSm6Rh6 cuboctahedra that share corners with twelve equivalent Rh(1)Sm5Rh7 cuboctahedra, edges with six equivalent Rh(4)Sm6Rh6 cuboctahedra, and faces with eighteen equivalent Rh(1)Sm5Rh7 cuboctahedra.

[CIF] data_SmRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.266 _cell_length_b 5.266 _cell_length_c 17.490 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmRh3 _chemical_formula_sum 'Sm6 Rh18' _cell_volume 420.028 _cell_formula_units_Z 6 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 Sm Sm0 1 0.667 0.333 0.042 1.0 Sm Sm1 1 0.333 0.667 0.958 1.0 Sm Sm2 1 0.333 0.667 0.542 1.0 Sm Sm3 1 0.667 0.333 0.458 1.0 Sm Sm4 1 0.667 0.333 0.250 1.0 Sm Sm5 1 0.333 0.667 0.750 1.0 Rh Rh6 1 0.833 0.666 0.627 1.0 Rh Rh7 1 0.833 0.167 0.627 1.0 Rh Rh8 1 0.334 0.167 0.627 1.0 Rh Rh9 1 0.167 0.334 0.373 1.0 Rh Rh10 1 0.167 0.833 0.373 1.0 Rh Rh11 1 0.666 0.833 0.373 1.0 Rh Rh12 1 0.167 0.334 0.127 1.0 Rh Rh13 1 0.167 0.833 0.127 1.0 Rh Rh14 1 0.666 0.833 0.127 1.0 Rh Rh15 1 0.833 0.666 0.873 1.0 Rh Rh16 1 0.833 0.167 0.873 1.0 Rh Rh17 1 0.334 0.167 0.873 1.0 Rh Rh18 1 0.667 0.333 0.750 1.0 Rh Rh19 1 0.333 0.667 0.250 1.0 Rh Rh20 1 1.000 0.000 0.750 1.0 Rh Rh21 1 0.000 1.000 0.250 1.0 Rh Rh22 1 0.000 0.000 0.500 1.0 Rh Rh23 1 0.000 0.000 0.000 1.0 [/CIF]

Sr10MnN8

C2/m

monoclinic

Sr10MnN8 crystallizes in the monoclinic C2/m space group. There are five inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 2-coordinate geometry to one N(1), one N(3), and three equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded to two equivalent N(1) and two equivalent N(4) atoms to form a mixture of corner and edge-sharing SrN4 trigonal pyramids. In the third Sr site, Sr(3) is bonded to one N(3), one N(4), and two equivalent N(2) atoms to form distorted corner-sharing SrN4 trigonal pyramids. In the fourth Sr site, Sr(4) is bonded to one N(3), one N(4), and two equivalent N(1) atoms to form a mixture of corner and edge-sharing SrN4 tetrahedra. In the fifth Sr site, Sr(5) is bonded in a see-saw-like geometry to one N(2) and three equivalent N(3) atoms. Mn(1) is bonded in a linear geometry to two equivalent N(4) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Sr(1), two equivalent Sr(2), and two equivalent Sr(4) atoms to form distorted NSr5 trigonal bipyramids that share corners with three equivalent N(3)Sr6 octahedra, corners with two equivalent N(4)Sr4Mn trigonal bipyramids, corners with two equivalent N(1)Sr5 trigonal bipyramids, an edgeedge with one N(1)Sr5 trigonal bipyramid, and edges with two equivalent N(4)Sr4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles range from 71-76°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Sr(5), two equivalent Sr(3), and three equivalent Sr(1) atoms. In the third N site, N(3) is bonded to one Sr(1), one Sr(3), one Sr(4), and three equivalent Sr(5) atoms to form distorted NSr6 octahedra that share corners with two equivalent N(3)Sr6 octahedra, corners with two equivalent N(4)Sr4Mn trigonal bipyramids, corners with three equivalent N(1)Sr5 trigonal bipyramids, and edges with two equivalent N(3)Sr6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth N site, N(4) is bonded to one Sr(3), one Sr(4), two equivalent Sr(2), and one Mn(1) atom to form distorted NSr4Mn trigonal bipyramids that share corners with two equivalent N(3)Sr6 octahedra, corners with two equivalent N(1)Sr5 trigonal bipyramids, corners with three equivalent N(4)Sr4Mn trigonal bipyramids, and edges with two equivalent N(1)Sr5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-65°.

Sr10MnN8 crystallizes in the monoclinic C2/m space group. There are five inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 2-coordinate geometry to one N(1), one N(3), and three equivalent N(2) atoms. The Sr(1)-N(1) bond length is 2.60 Å. The Sr(1)-N(3) bond length is 3.11 Å. There is one shorter (2.47 Å) and two longer (3.25 Å) Sr(1)-N(2) bond lengths. In the second Sr site, Sr(2) is bonded to two equivalent N(1) and two equivalent N(4) atoms to form a mixture of corner and edge-sharing SrN4 trigonal pyramids. There is one shorter (2.54 Å) and one longer (2.78 Å) Sr(2)-N(1) bond length. Both Sr(2)-N(4) bond lengths are 2.65 Å. In the third Sr site, Sr(3) is bonded to one N(3), one N(4), and two equivalent N(2) atoms to form distorted corner-sharing SrN4 trigonal pyramids. The Sr(3)-N(3) bond length is 2.55 Å. The Sr(3)-N(4) bond length is 2.67 Å. Both Sr(3)-N(2) bond lengths are 2.67 Å. In the fourth Sr site, Sr(4) is bonded to one N(3), one N(4), and two equivalent N(1) atoms to form a mixture of corner and edge-sharing SrN4 tetrahedra. The Sr(4)-N(3) bond length is 2.60 Å. The Sr(4)-N(4) bond length is 2.68 Å. Both Sr(4)-N(1) bond lengths are 2.61 Å. In the fifth Sr site, Sr(5) is bonded in a see-saw-like geometry to one N(2) and three equivalent N(3) atoms. The Sr(5)-N(2) bond length is 2.61 Å. There are two shorter (2.43 Å) and one longer (2.67 Å) Sr(5)-N(3) bond length. Mn(1) is bonded in a linear geometry to two equivalent N(4) atoms. Both Mn(1)-N(4) bond lengths are 1.72 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Sr(1), two equivalent Sr(2), and two equivalent Sr(4) atoms to form distorted NSr5 trigonal bipyramids that share corners with three equivalent N(3)Sr6 octahedra, corners with two equivalent N(4)Sr4Mn trigonal bipyramids, corners with two equivalent N(1)Sr5 trigonal bipyramids, an edgeedge with one N(1)Sr5 trigonal bipyramid, and edges with two equivalent N(4)Sr4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles range from 71-76°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Sr(5), two equivalent Sr(3), and three equivalent Sr(1) atoms. In the third N site, N(3) is bonded to one Sr(1), one Sr(3), one Sr(4), and three equivalent Sr(5) atoms to form distorted NSr6 octahedra that share corners with two equivalent N(3)Sr6 octahedra, corners with two equivalent N(4)Sr4Mn trigonal bipyramids, corners with three equivalent N(1)Sr5 trigonal bipyramids, and edges with two equivalent N(3)Sr6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth N site, N(4) is bonded to one Sr(3), one Sr(4), two equivalent Sr(2), and one Mn(1) atom to form distorted NSr4Mn trigonal bipyramids that share corners with two equivalent N(3)Sr6 octahedra, corners with two equivalent N(1)Sr5 trigonal bipyramids, corners with three equivalent N(4)Sr4Mn trigonal bipyramids, and edges with two equivalent N(1)Sr5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-65°.

[CIF] data_Sr10MnN8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.789 _cell_length_b 4.864 _cell_length_c 8.678 _cell_angle_alpha 90.000 _cell_angle_beta 65.861 _cell_angle_gamma 78.096 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr10MnN8 _chemical_formula_sum 'Sr10 Mn1 N8' _cell_volume 442.270 _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 0.412 0.794 0.710 1.0 Sr Sr1 1 0.588 0.206 0.290 1.0 Sr Sr2 1 0.058 0.971 0.779 1.0 Sr Sr3 1 0.942 0.029 0.221 1.0 Sr Sr4 1 0.715 0.643 0.537 1.0 Sr Sr5 1 0.285 0.357 0.463 1.0 Sr Sr6 1 0.808 0.596 0.938 1.0 Sr Sr7 1 0.192 0.404 0.062 1.0 Sr Sr8 1 0.393 0.803 0.138 1.0 Sr Sr9 1 0.607 0.197 0.862 1.0 Mn Mn10 1 0.000 0.500 0.500 1.0 N N11 1 0.185 0.908 0.958 1.0 N N12 1 0.815 0.092 0.042 1.0 N N13 1 0.385 0.807 0.443 1.0 N N14 1 0.615 0.193 0.557 1.0 N N15 1 0.613 0.693 0.861 1.0 N N16 1 0.387 0.307 0.139 1.0 N N17 1 0.963 0.519 0.327 1.0 N N18 1 0.037 0.481 0.673 1.0 [/CIF]

LiVS2

R-3m

trigonal

LiVS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent V(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 4°. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 4°. S(1) is bonded to three equivalent Li(1) and three equivalent V(1) atoms to form a mixture of corner and edge-sharing SLi3V3 octahedra. The corner-sharing octahedra are not tilted.

LiVS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent V(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li(1)-S(1) bond lengths are 2.59 Å. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 4°. All V(1)-S(1) bond lengths are 2.45 Å. S(1) is bonded to three equivalent Li(1) and three equivalent V(1) atoms to form a mixture of corner and edge-sharing SLi3V3 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_LiVS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.315 _cell_length_b 6.315 _cell_length_c 6.315 _cell_angle_alpha 32.221 _cell_angle_beta 32.221 _cell_angle_gamma 32.221 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVS2 _chemical_formula_sum 'Li1 V1 S2' _cell_volume 63.625 _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 S S2 1 0.243 0.243 0.243 1.0 S S3 1 0.757 0.757 0.757 1.0 [/CIF]

Mg3Co3(AsO4)4

P2_1/c

monoclinic

Mg3Co3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(7) atom to form distorted MgO5 square pyramids that share corners with two equivalent As(1)O4 tetrahedra, corners with three equivalent As(2)O4 tetrahedra, a cornercorner with one Co(1)O5 trigonal bipyramid, and an edgeedge with one Co(1)O5 trigonal bipyramid. In the second Mg site, Mg(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent As(2)O4 tetrahedra, corners with four equivalent As(1)O4 tetrahedra, and edges with two equivalent Co(1)O5 trigonal bipyramids. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(4), one O(7), and one O(8) atom to form CoO5 trigonal bipyramids that share a cornercorner with one Mg(1)O5 square pyramid, corners with two equivalent As(2)O4 tetrahedra, corners with three equivalent As(1)O4 tetrahedra, an edgeedge with one Mg(2)O6 octahedra, and an edgeedge with one Mg(1)O5 square pyramid. In the second Co site, Co(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(7) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form AsO4 tetrahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Mg(1)O5 square pyramids, and corners with three equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-59°. In the second As site, As(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form AsO4 tetrahedra that share a cornercorner with one Mg(2)O6 octahedra, corners with three equivalent Mg(1)O5 square pyramids, and corners with two equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are eight inequivalent O sites. In the first O site, O(7) is bonded to one Mg(1), one Co(1), one Co(2), and one As(2) atom to form corner-sharing OMgCo2As tetrahedra. In the second O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Mg(2), one Co(1), and one As(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Co(1), and one As(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(2), one Co(1), and one As(2) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one As(2) atom. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1), one Co(1), and one As(1) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one As(2) atom. In the eighth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one As(1) atom.

Mg3Co3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(7) atom to form distorted MgO5 square pyramids that share corners with two equivalent As(1)O4 tetrahedra, corners with three equivalent As(2)O4 tetrahedra, a cornercorner with one Co(1)O5 trigonal bipyramid, and an edgeedge with one Co(1)O5 trigonal bipyramid. The Mg(1)-O(1) bond length is 2.10 Å. The Mg(1)-O(3) bond length is 1.97 Å. The Mg(1)-O(4) bond length is 2.10 Å. The Mg(1)-O(5) bond length is 2.21 Å. The Mg(1)-O(7) bond length is 2.19 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent As(2)O4 tetrahedra, corners with four equivalent As(1)O4 tetrahedra, and edges with two equivalent Co(1)O5 trigonal bipyramids. Both Mg(2)-O(2) bond lengths are 2.09 Å. Both Mg(2)-O(6) bond lengths are 2.02 Å. Both Mg(2)-O(8) bond lengths are 2.24 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(4), one O(7), and one O(8) atom to form CoO5 trigonal bipyramids that share a cornercorner with one Mg(1)O5 square pyramid, corners with two equivalent As(2)O4 tetrahedra, corners with three equivalent As(1)O4 tetrahedra, an edgeedge with one Mg(2)O6 octahedra, and an edgeedge with one Mg(1)O5 square pyramid. The Co(1)-O(1) bond length is 2.00 Å. The Co(1)-O(2) bond length is 2.05 Å. The Co(1)-O(4) bond length is 2.04 Å. The Co(1)-O(7) bond length is 2.16 Å. The Co(1)-O(8) bond length is 2.14 Å. In the second Co site, Co(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(7) atoms. Both Co(2)-O(5) bond lengths are 1.99 Å. Both Co(2)-O(7) bond lengths are 2.01 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form AsO4 tetrahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Mg(1)O5 square pyramids, and corners with three equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-59°. The As(1)-O(1) bond length is 1.75 Å. The As(1)-O(4) bond length is 1.76 Å. The As(1)-O(6) bond length is 1.68 Å. The As(1)-O(8) bond length is 1.73 Å. In the second As site, As(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form AsO4 tetrahedra that share a cornercorner with one Mg(2)O6 octahedra, corners with three equivalent Mg(1)O5 square pyramids, and corners with two equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. The As(2)-O(2) bond length is 1.71 Å. The As(2)-O(3) bond length is 1.68 Å. The As(2)-O(5) bond length is 1.73 Å. The As(2)-O(7) bond length is 1.78 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded to one Mg(1), one Co(1), one Co(2), and one As(2) atom to form corner-sharing OMgCo2As tetrahedra. In the second O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Mg(2), one Co(1), and one As(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Co(1), and one As(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(2), one Co(1), and one As(2) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one As(2) atom. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1), one Co(1), and one As(1) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one As(2) atom. In the eighth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one As(1) atom.

[CIF] data_Mg3Co3(AsO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.160 _cell_length_b 8.676 _cell_length_c 16.050 _cell_angle_alpha 67.716 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Co3(AsO4)4 _chemical_formula_sum 'Mg6 Co6 As8 O32' _cell_volume 664.893 _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 0.546 0.312 0.212 1.0 Mg Mg1 1 0.046 0.688 0.288 1.0 Mg Mg2 1 0.454 0.688 0.788 1.0 Mg Mg3 1 0.954 0.312 0.712 1.0 Mg Mg4 1 0.500 0.000 0.500 1.0 Mg Mg5 1 0.000 0.000 0.000 1.0 Co Co6 1 0.490 0.203 0.625 1.0 Co Co7 1 0.510 0.797 0.375 1.0 Co Co8 1 0.990 0.797 0.875 1.0 Co Co9 1 0.010 0.203 0.125 1.0 Co Co10 1 0.000 0.500 0.500 1.0 Co Co11 1 0.500 0.500 0.000 1.0 As As12 1 0.992 0.037 0.352 1.0 As As13 1 0.497 0.417 0.397 1.0 As As14 1 0.997 0.583 0.103 1.0 As As15 1 0.003 0.417 0.897 1.0 As As16 1 0.008 0.963 0.648 1.0 As As17 1 0.503 0.583 0.603 1.0 As As18 1 0.508 0.037 0.852 1.0 As As19 1 0.492 0.963 0.148 1.0 O O20 1 0.404 0.810 0.253 1.0 O O21 1 0.944 0.756 0.008 1.0 O O22 1 0.409 0.400 0.300 1.0 O O23 1 0.394 0.154 0.152 1.0 O O24 1 0.591 0.600 0.700 1.0 O O25 1 0.096 0.810 0.753 1.0 O O26 1 0.909 0.600 0.200 1.0 O O27 1 0.704 0.511 0.893 1.0 O O28 1 0.676 0.088 0.927 1.0 O O29 1 0.596 0.190 0.747 1.0 O O30 1 0.106 0.154 0.652 1.0 O O31 1 0.296 0.489 0.107 1.0 O O32 1 0.286 0.571 0.408 1.0 O O33 1 0.324 0.912 0.073 1.0 O O34 1 0.676 0.978 0.632 1.0 O O35 1 0.176 0.022 0.868 1.0 O O36 1 0.786 0.429 0.092 1.0 O O37 1 0.091 0.400 0.800 1.0 O O38 1 0.176 0.912 0.573 1.0 O O39 1 0.204 0.489 0.607 1.0 O O40 1 0.824 0.978 0.132 1.0 O O41 1 0.324 0.022 0.368 1.0 O O42 1 0.056 0.244 0.992 1.0 O O43 1 0.444 0.244 0.492 1.0 O O44 1 0.714 0.429 0.592 1.0 O O45 1 0.904 0.190 0.247 1.0 O O46 1 0.606 0.846 0.848 1.0 O O47 1 0.824 0.088 0.427 1.0 O O48 1 0.556 0.756 0.508 1.0 O O49 1 0.796 0.511 0.393 1.0 O O50 1 0.214 0.571 0.908 1.0 O O51 1 0.894 0.846 0.348 1.0 [/CIF]

Ca3Au8Ge3

P2/m

monoclinic

Ca3Au8Ge3 crystallizes in the monoclinic P2/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 16-coordinate geometry to one Au(1), one Au(3), one Au(9), two equivalent Au(2), two equivalent Au(4), two equivalent Au(5), two equivalent Au(8), one Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. In the second Ca site, Ca(2) is bonded in a 14-coordinate geometry to one Au(2), two equivalent Au(1), two equivalent Au(3), two equivalent Au(6), two equivalent Au(7), two equivalent Au(9), one Ge(2), and two equivalent Ge(1) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to two equivalent Au(2), four equivalent Au(3), four equivalent Au(5), and two equivalent Ge(3) atoms. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to two equivalent Au(1), two equivalent Au(9), four equivalent Au(4), and four equivalent Au(6) atoms. There are nine inequivalent Au sites. In the first Au site, Au(1) is bonded in a 10-coordinate geometry to one Ca(1), one Ca(4), two equivalent Ca(2), one Au(3), one Au(7), two equivalent Au(6), and two equivalent Ge(2) atoms. In the second Au site, Au(2) is bonded in a 10-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), one Au(4), one Au(8), two equivalent Au(5), and two equivalent Ge(1) atoms. In the third Au site, Au(3) is bonded in a 7-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), one Au(1), one Au(5), one Ge(1), and two equivalent Ge(3) atoms. In the fourth Au site, Au(4) is bonded in a 1-coordinate geometry to two equivalent Ca(1), two equivalent Ca(4), one Au(2), one Au(6), and one Ge(2) atom. In the fifth Au site, Au(5) is bonded to two equivalent Ca(1), two equivalent Ca(3), one Au(3), two equivalent Au(2), two equivalent Au(8), one Ge(1), and two equivalent Ge(3) atoms to form a mixture of distorted edge, corner, and face-sharing AuCa4Ge3Au5 cuboctahedra. In the sixth Au site, Au(6) is bonded to two equivalent Ca(2), two equivalent Ca(4), one Au(4), two equivalent Au(1), two equivalent Au(7), two equivalent Au(9), and one Ge(2) atom to form distorted AuCa4GeAu7 cuboctahedra that share corners with four equivalent Au(6)Ca4GeAu7 cuboctahedra, an edgeedge with one Au(6)Ca4GeAu7 cuboctahedra, faces with two equivalent Au(7)Ca4Au8 cuboctahedra, and faces with three equivalent Au(6)Ca4GeAu7 cuboctahedra. In the seventh Au site, Au(7) is bonded to four equivalent Ca(2), two equivalent Au(1), two equivalent Au(9), and four equivalent Au(6) atoms to form AuCa4Au8 cuboctahedra that share faces with two equivalent Au(7)Ca4Au8 cuboctahedra and faces with four equivalent Au(6)Ca4GeAu7 cuboctahedra. In the eighth Au site, Au(8) is bonded in a distorted linear geometry to four equivalent Ca(1), two equivalent Au(2), four equivalent Au(5), and two equivalent Ge(3) atoms. In the ninth Au site, Au(9) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(4), two equivalent Ca(2), one Au(7), two equivalent Au(6), and one Ge(1) atom. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Au(3), one Au(5), one Au(9), and two equivalent Au(2) atoms. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to one Ca(2), two equivalent Ca(1), one Au(4), one Au(6), two equivalent Au(1), and one Ge(3) atom. In the third Ge site, Ge(3) is bonded in a 9-coordinate geometry to one Ca(3), two equivalent Ca(1), one Au(8), two equivalent Au(3), two equivalent Au(5), and one Ge(2) atom.

Ca3Au8Ge3 crystallizes in the monoclinic P2/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 16-coordinate geometry to one Au(1), one Au(3), one Au(9), two equivalent Au(2), two equivalent Au(4), two equivalent Au(5), two equivalent Au(8), one Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. The Ca(1)-Au(1) bond length is 3.42 Å. The Ca(1)-Au(3) bond length is 3.73 Å. The Ca(1)-Au(9) bond length is 3.66 Å. Both Ca(1)-Au(2) bond lengths are 3.31 Å. Both Ca(1)-Au(4) bond lengths are 3.26 Å. There is one shorter (3.18 Å) and one longer (3.29 Å) Ca(1)-Au(5) bond length. Both Ca(1)-Au(8) bond lengths are 3.42 Å. The Ca(1)-Ge(1) bond length is 3.37 Å. Both Ca(1)-Ge(2) bond lengths are 3.16 Å. Both Ca(1)-Ge(3) bond lengths are 3.22 Å. In the second Ca site, Ca(2) is bonded in a 14-coordinate geometry to one Au(2), two equivalent Au(1), two equivalent Au(3), two equivalent Au(6), two equivalent Au(7), two equivalent Au(9), one Ge(2), and two equivalent Ge(1) atoms. The Ca(2)-Au(2) bond length is 3.45 Å. Both Ca(2)-Au(1) bond lengths are 3.32 Å. Both Ca(2)-Au(3) bond lengths are 3.25 Å. There is one shorter (3.20 Å) and one longer (3.22 Å) Ca(2)-Au(6) bond length. Both Ca(2)-Au(7) bond lengths are 3.41 Å. Both Ca(2)-Au(9) bond lengths are 3.15 Å. The Ca(2)-Ge(2) bond length is 3.42 Å. Both Ca(2)-Ge(1) bond lengths are 3.22 Å. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to two equivalent Au(2), four equivalent Au(3), four equivalent Au(5), and two equivalent Ge(3) atoms. Both Ca(3)-Au(2) bond lengths are 3.09 Å. All Ca(3)-Au(3) bond lengths are 3.34 Å. All Ca(3)-Au(5) bond lengths are 3.63 Å. Both Ca(3)-Ge(3) bond lengths are 3.20 Å. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to two equivalent Au(1), two equivalent Au(9), four equivalent Au(4), and four equivalent Au(6) atoms. Both Ca(4)-Au(1) bond lengths are 3.17 Å. Both Ca(4)-Au(9) bond lengths are 3.20 Å. All Ca(4)-Au(4) bond lengths are 3.29 Å. All Ca(4)-Au(6) bond lengths are 3.64 Å. There are nine inequivalent Au sites. In the first Au site, Au(1) is bonded in a 10-coordinate geometry to one Ca(1), one Ca(4), two equivalent Ca(2), one Au(3), one Au(7), two equivalent Au(6), and two equivalent Ge(2) atoms. The Au(1)-Au(3) bond length is 2.99 Å. The Au(1)-Au(7) bond length is 2.91 Å. Both Au(1)-Au(6) bond lengths are 2.92 Å. Both Au(1)-Ge(2) bond lengths are 2.60 Å. In the second Au site, Au(2) is bonded in a 10-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), one Au(4), one Au(8), two equivalent Au(5), and two equivalent Ge(1) atoms. The Au(2)-Au(4) bond length is 3.01 Å. The Au(2)-Au(8) bond length is 2.97 Å. Both Au(2)-Au(5) bond lengths are 2.92 Å. Both Au(2)-Ge(1) bond lengths are 2.58 Å. In the third Au site, Au(3) is bonded in a 7-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), one Au(1), one Au(5), one Ge(1), and two equivalent Ge(3) atoms. The Au(3)-Au(5) bond length is 2.80 Å. The Au(3)-Ge(1) bond length is 2.55 Å. Both Au(3)-Ge(3) bond lengths are 2.81 Å. In the fourth Au site, Au(4) is bonded in a 1-coordinate geometry to two equivalent Ca(1), two equivalent Ca(4), one Au(2), one Au(6), and one Ge(2) atom. The Au(4)-Au(6) bond length is 2.87 Å. The Au(4)-Ge(2) bond length is 2.53 Å. In the fifth Au site, Au(5) is bonded to two equivalent Ca(1), two equivalent Ca(3), one Au(3), two equivalent Au(2), two equivalent Au(8), one Ge(1), and two equivalent Ge(3) atoms to form a mixture of distorted edge, corner, and face-sharing AuCa4Ge3Au5 cuboctahedra. Both Au(5)-Au(8) bond lengths are 3.01 Å. The Au(5)-Ge(1) bond length is 2.78 Å. Both Au(5)-Ge(3) bond lengths are 2.87 Å. In the sixth Au site, Au(6) is bonded to two equivalent Ca(2), two equivalent Ca(4), one Au(4), two equivalent Au(1), two equivalent Au(7), two equivalent Au(9), and one Ge(2) atom to form distorted AuCa4GeAu7 cuboctahedra that share corners with four equivalent Au(6)Ca4GeAu7 cuboctahedra, an edgeedge with one Au(6)Ca4GeAu7 cuboctahedra, faces with two equivalent Au(7)Ca4Au8 cuboctahedra, and faces with three equivalent Au(6)Ca4GeAu7 cuboctahedra. Both Au(6)-Au(7) bond lengths are 3.00 Å. Both Au(6)-Au(9) bond lengths are 2.93 Å. The Au(6)-Ge(2) bond length is 2.81 Å. In the seventh Au site, Au(7) is bonded to four equivalent Ca(2), two equivalent Au(1), two equivalent Au(9), and four equivalent Au(6) atoms to form AuCa4Au8 cuboctahedra that share faces with two equivalent Au(7)Ca4Au8 cuboctahedra and faces with four equivalent Au(6)Ca4GeAu7 cuboctahedra. Both Au(7)-Au(9) bond lengths are 2.79 Å. In the eighth Au site, Au(8) is bonded in a distorted linear geometry to four equivalent Ca(1), two equivalent Au(2), four equivalent Au(5), and two equivalent Ge(3) atoms. Both Au(8)-Ge(3) bond lengths are 2.70 Å. In the ninth Au site, Au(9) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(4), two equivalent Ca(2), one Au(7), two equivalent Au(6), and one Ge(1) atom. The Au(9)-Ge(1) bond length is 2.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Au(3), one Au(5), one Au(9), and two equivalent Au(2) atoms. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to one Ca(2), two equivalent Ca(1), one Au(4), one Au(6), two equivalent Au(1), and one Ge(3) atom. The Ge(2)-Ge(3) bond length is 2.66 Å. In the third Ge site, Ge(3) is bonded in a 9-coordinate geometry to one Ca(3), two equivalent Ca(1), one Au(8), two equivalent Au(3), two equivalent Au(5), and one Ge(2) atom.

[CIF] data_Ca3Ge3Au8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.540 _cell_length_b 9.610 _cell_length_c 13.539 _cell_angle_alpha 89.043 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Ge3Au8 _chemical_formula_sum 'Ca6 Ge6 Au16' _cell_volume 590.647 _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 0.999 0.189 1.0 Ca Ca1 1 0.500 0.001 0.811 1.0 Ca Ca2 1 0.000 0.495 0.312 1.0 Ca Ca3 1 0.000 0.505 0.688 1.0 Ca Ca4 1 0.000 0.500 0.000 1.0 Ca Ca5 1 0.500 0.000 0.500 1.0 Ge Ge6 1 0.500 0.349 0.180 1.0 Ge Ge7 1 0.500 0.651 0.820 1.0 Ge Ge8 1 0.000 0.850 0.315 1.0 Ge Ge9 1 0.000 0.150 0.685 1.0 Ge Ge10 1 0.000 0.779 0.126 1.0 Ge Ge11 1 0.000 0.221 0.874 1.0 Au Au12 1 0.500 0.736 0.362 1.0 Au Au13 1 0.500 0.264 0.638 1.0 Au Au14 1 0.000 0.239 0.137 1.0 Au Au15 1 0.000 0.761 0.863 1.0 Au Au16 1 0.500 0.387 0.840 1.0 Au Au17 1 0.500 0.613 0.160 1.0 Au Au18 1 0.000 0.890 0.659 1.0 Au Au19 1 0.000 0.110 0.341 1.0 Au Au20 1 0.500 0.206 0.004 1.0 Au Au21 1 0.500 0.794 0.996 1.0 Au Au22 1 0.000 0.704 0.496 1.0 Au Au23 1 0.000 0.296 0.504 1.0 Au Au24 1 0.500 0.500 0.500 1.0 Au Au25 1 0.000 0.000 0.000 1.0 Au Au26 1 0.500 0.280 0.368 1.0 Au Au27 1 0.500 0.720 0.632 1.0 [/CIF]

LaCr4Mn3O12

Im-3

cubic

LaCr4Mn3O12 crystallizes in the cubic Im-3 space group. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share faces with eight equivalent Cr(1)O6 octahedra. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. Mn(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 3-coordinate geometry to one La(1), two equivalent Cr(1), and one Mn(1) atom.

LaCr4Mn3O12 crystallizes in the cubic Im-3 space group. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share faces with eight equivalent Cr(1)O6 octahedra. All La(1)-O(1) bond lengths are 2.68 Å. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Cr(1)-O(1) bond lengths are 2.02 Å. Mn(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Mn(1)-O(1) bond lengths are 1.95 Å. O(1) is bonded in a 3-coordinate geometry to one La(1), two equivalent Cr(1), and one Mn(1) atom.

[CIF] data_LaMn3Cr4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.525 _cell_length_b 6.525 _cell_length_c 6.525 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMn3Cr4O12 _chemical_formula_sum 'La1 Mn3 Cr4 O12' _cell_volume 213.813 _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 Mn Mn1 1 0.500 0.500 0.000 1.0 Mn Mn2 1 0.500 0.000 0.500 1.0 Mn Mn3 1 0.000 0.500 0.500 1.0 Cr Cr4 1 0.500 0.500 0.500 1.0 Cr Cr5 1 0.500 0.000 0.000 1.0 Cr Cr6 1 0.000 0.500 0.000 1.0 Cr Cr7 1 0.000 0.000 0.500 1.0 O O8 1 0.825 0.691 0.515 1.0 O O9 1 0.175 0.309 0.485 1.0 O O10 1 0.175 0.691 0.866 1.0 O O11 1 0.825 0.309 0.134 1.0 O O12 1 0.691 0.515 0.825 1.0 O O13 1 0.309 0.485 0.175 1.0 O O14 1 0.691 0.866 0.175 1.0 O O15 1 0.309 0.134 0.825 1.0 O O16 1 0.515 0.825 0.691 1.0 O O17 1 0.485 0.175 0.309 1.0 O O18 1 0.134 0.825 0.309 1.0 O O19 1 0.866 0.175 0.691 1.0 [/CIF]

MgNbCrO4

Amm2

orthorhombic

MgNbCrO4 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, and an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-56°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and an edgeedge with one Mg(1)O4 tetrahedra. Cr(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Nb(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Nb(1) and one Cr(1) atom.

MgNbCrO4 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, and an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-56°. Both Mg(1)-O(1) bond lengths are 2.09 Å. Both Mg(1)-O(2) bond lengths are 1.96 Å. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and an edgeedge with one Mg(1)O4 tetrahedra. Both Nb(1)-O(1) bond lengths are 2.03 Å. Both Nb(1)-O(2) bond lengths are 2.24 Å. Both Nb(1)-O(3) bond lengths are 2.08 Å. Cr(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. The Cr(1)-O(3) bond length is 2.13 Å. All Cr(1)-O(1) bond lengths are 2.09 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Nb(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Nb(1) and one Cr(1) atom.

[CIF] data_MgNbCrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.007 _cell_length_b 5.511 _cell_length_c 5.511 _cell_angle_alpha 106.298 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNbCrO4 _chemical_formula_sum 'Mg1 Nb1 Cr1 O4' _cell_volume 87.656 _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 0.695 0.305 1.0 Nb Nb1 1 0.000 0.026 0.974 1.0 Cr Cr2 1 0.500 0.431 0.569 1.0 O O3 1 0.000 0.703 0.686 1.0 O O4 1 0.500 0.838 0.162 1.0 O O5 1 0.500 0.189 0.811 1.0 O O6 1 0.000 0.314 0.297 1.0 [/CIF]

CrAlGe

F222

orthorhombic

CrAlGe is Titanium Disilicide-derived structured and crystallizes in the orthorhombic F222 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 10-coordinate geometry to six Al(1,1,1) and four equivalent Ge(1) atoms. In the second Cr site, Cr(2) is bonded in a distorted q6 geometry to four Al(1,1) and six Ge(1,1) atoms. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2); three equivalent Cr(1); three Al(1,1); and two Ge(1,1) atoms. In the second Al site, Al(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2); three equivalent Cr(1); three Al(1,1); and two Ge(1,1) atoms. In the third Al site, Al(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2); three equivalent Cr(1); three Al(1,1); and two equivalent Ge(1) atoms. In the fourth Al site, Al(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2); three equivalent Cr(1); three Al(1,1); and two Ge(1,1) atoms. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 10-coordinate geometry to two equivalent Cr(1); three equivalent Cr(2); two Al(1,1); and three Ge(1,1) atoms. In the second Ge site, Ge(1) is bonded in a 10-coordinate geometry to two equivalent Cr(1); three equivalent Cr(2); two equivalent Al(1); and three Ge(1,1) atoms. In the third Ge site, Ge(1) is bonded in a 10-coordinate geometry to two equivalent Cr(1); three equivalent Cr(2); two Al(1,1); and three Ge(1,1) atoms. In the fourth Ge site, Ge(1) is bonded in a 10-coordinate geometry to two equivalent Cr(1); three equivalent Cr(2); two Al(1,1); and three Ge(1,1) atoms.

CrAlGe is Titanium Disilicide-derived structured and crystallizes in the orthorhombic F222 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 10-coordinate geometry to six Al(1,1,1) and four equivalent Ge(1) atoms. There are two shorter (2.69 Å) and four longer (2.77 Å) Cr(1)-Al(1,1,1) bond lengths. All Cr(1)-Ge(1) bond lengths are 2.55 Å. In the second Cr site, Cr(2) is bonded in a distorted q6 geometry to four Al(1,1) and six Ge(1,1) atoms. All Cr(2)-Al(1,1) bond lengths are 2.54 Å. There are two shorter (2.72 Å) and four longer (2.76 Å) Cr(2)-Ge(1,1) bond lengths. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2); three equivalent Cr(1); three Al(1,1); and two Ge(1,1) atoms. There are two shorter (2.70 Å) and one longer (2.83 Å) Al(1)-Al(1,1) bond length. Both Al(1)-Ge(1,1) bond lengths are 2.57 Å. In the second Al site, Al(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2); three equivalent Cr(1); three Al(1,1); and two Ge(1,1) atoms. Both Al(1)-Cr(2) bond lengths are 2.54 Å. Both Al(1)-Al(1) bond lengths are 2.70 Å. Both Al(1)-Ge(1,1) bond lengths are 2.57 Å. In the third Al site, Al(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2); three equivalent Cr(1); three Al(1,1); and two equivalent Ge(1) atoms. Both Al(1)-Cr(2) bond lengths are 2.54 Å. There are two shorter (2.70 Å) and one longer (2.83 Å) Al(1)-Al(1,1) bond length. Both Al(1)-Ge(1) bond lengths are 2.57 Å. In the fourth Al site, Al(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2); three equivalent Cr(1); three Al(1,1); and two Ge(1,1) atoms. There is one shorter (2.69 Å) and two longer (2.77 Å) Al(1)-Cr(1) bond lengths. There are two shorter (2.70 Å) and one longer (2.83 Å) Al(1)-Al(1,1) bond length. Both Al(1)-Ge(1,1) bond lengths are 2.57 Å. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 10-coordinate geometry to two equivalent Cr(1); three equivalent Cr(2); two Al(1,1); and three Ge(1,1) atoms. Both Ge(1)-Cr(1) bond lengths are 2.55 Å. There are two shorter (2.73 Å) and one longer (2.78 Å) Ge(1)-Ge(1,1) bond length. In the second Ge site, Ge(1) is bonded in a 10-coordinate geometry to two equivalent Cr(1); three equivalent Cr(2); two equivalent Al(1); and three Ge(1,1) atoms. Both Ge(1)-Al(1) bond lengths are 2.57 Å. Both Ge(1)-Ge(1) bond lengths are 2.73 Å. In the third Ge site, Ge(1) is bonded in a 10-coordinate geometry to two equivalent Cr(1); three equivalent Cr(2); two Al(1,1); and three Ge(1,1) atoms. Both Ge(1)-Cr(1) bond lengths are 2.55 Å. There is one shorter (2.72 Å) and two longer (2.76 Å) Ge(1)-Cr(2) bond lengths. The Ge(1)-Al(1) bond length is 2.57 Å. There are two shorter (2.73 Å) and one longer (2.78 Å) Ge(1)-Ge(1,1) bond length. In the fourth Ge site, Ge(1) is bonded in a 10-coordinate geometry to two equivalent Cr(1); three equivalent Cr(2); two Al(1,1); and three Ge(1,1) atoms. Both Ge(1)-Cr(1) bond lengths are 2.55 Å. There is one shorter (2.72 Å) and two longer (2.76 Å) Ge(1)-Cr(2) bond lengths. The Ge(1)-Ge(1) bond length is 2.78 Å.

[CIF] data_AlCrGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.951 _cell_length_b 4.922 _cell_length_c 4.748 _cell_angle_alpha 75.942 _cell_angle_beta 53.349 _cell_angle_gamma 50.709 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCrGe _chemical_formula_sum 'Al2 Cr2 Ge2' _cell_volume 84.266 _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 0.078 0.422 0.078 1.0 Al Al1 1 0.422 0.078 0.422 1.0 Cr Cr2 1 0.750 0.750 0.750 1.0 Cr Cr3 1 0.000 0.000 0.000 1.0 Ge Ge4 1 0.669 0.331 0.669 1.0 Ge Ge5 1 0.331 0.669 0.331 1.0 [/CIF]

H2S

Fm-3m

cubic

H2S is Fluorite structured and crystallizes in the cubic Fm-3m space group. H(1) is bonded to four equivalent S(1) atoms to form a mixture of edge and corner-sharing HS4 tetrahedra. S(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms.

H2S is Fluorite structured and crystallizes in the cubic Fm-3m space group. H(1) is bonded to four equivalent S(1) atoms to form a mixture of edge and corner-sharing HS4 tetrahedra. All H(1)-S(1) bond lengths are 1.99 Å. S(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms.

[CIF] data_H2S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.246 _cell_length_b 3.246 _cell_length_c 3.246 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2S _chemical_formula_sum 'H2 S1' _cell_volume 24.185 _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 H H0 1 0.750 0.750 0.750 1.0 H H1 1 0.250 0.250 0.250 1.0 S S2 1 0.000 0.000 0.000 1.0 [/CIF]

Pr2LiRuO6

P2_1/c

monoclinic

Pr2LiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Pr(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Pr(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Pr(1), and one Ru(1) atom.

Pr2LiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Both Li(1)-O(1) bond lengths are 2.08 Å. Both Li(1)-O(2) bond lengths are 2.17 Å. Both Li(1)-O(3) bond lengths are 2.16 Å. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There is one shorter (2.39 Å) and one longer (2.44 Å) Pr(1)-O(1) bond length. There are a spread of Pr(1)-O(2) bond distances ranging from 2.42-2.71 Å. There are a spread of Pr(1)-O(3) bond distances ranging from 2.44-2.75 Å. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Both Ru(1)-O(1) bond lengths are 1.98 Å. Both Ru(1)-O(2) bond lengths are 1.98 Å. Both Ru(1)-O(3) bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Pr(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Pr(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Pr(1), and one Ru(1) atom.

[CIF] data_LiPr2RuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.802 _cell_length_b 5.511 _cell_length_c 9.539 _cell_angle_alpha 55.182 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPr2RuO6 _chemical_formula_sum 'Li2 Pr4 Ru2 O12' _cell_volume 250.435 _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 0.500 0.500 0.000 1.0 Li Li1 1 0.000 0.500 0.500 1.0 Pr Pr2 1 0.067 0.734 0.751 1.0 Pr Pr3 1 0.933 0.266 0.249 1.0 Pr Pr4 1 0.567 0.266 0.749 1.0 Pr Pr5 1 0.433 0.734 0.251 1.0 Ru Ru6 1 0.500 0.000 0.500 1.0 Ru Ru7 1 0.000 0.000 0.000 1.0 O O8 1 0.474 0.850 0.744 1.0 O O9 1 0.526 0.150 0.256 1.0 O O10 1 0.974 0.150 0.756 1.0 O O11 1 0.026 0.850 0.244 1.0 O O12 1 0.311 0.661 0.547 1.0 O O13 1 0.689 0.339 0.453 1.0 O O14 1 0.811 0.339 0.953 1.0 O O15 1 0.189 0.661 0.047 1.0 O O16 1 0.787 0.764 0.550 1.0 O O17 1 0.213 0.236 0.450 1.0 O O18 1 0.287 0.236 0.950 1.0 O O19 1 0.713 0.764 0.050 1.0 [/CIF]

V3Co(PO4)4

Pm

monoclinic

V3Co(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(3)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the second V site, V(2) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form VO6 pentagonal pyramids that share corners with four equivalent Co(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the third V site, V(3) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. Co(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form distorted CoO6 octahedra that share corners with four equivalent V(2)O6 pentagonal pyramids, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share a cornercorner with one V(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, a cornercorner with one V(2)O6 pentagonal pyramid, and an edgeedge with one V(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 32-62°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, a cornercorner with one V(2)O6 pentagonal pyramid, and an edgeedge with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent V(2)O6 pentagonal pyramids, and an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. There are twelve 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(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(2), one Co(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Co(1) and one P(4) atom.

V3Co(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(3)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. The V(1)-O(3) bond length is 1.95 Å. The V(1)-O(7) bond length is 1.99 Å. Both V(1)-O(11) bond lengths are 2.08 Å. Both V(1)-O(5) bond lengths are 2.13 Å. In the second V site, V(2) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form VO6 pentagonal pyramids that share corners with four equivalent Co(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. The V(2)-O(10) bond length is 1.95 Å. The V(2)-O(6) bond length is 1.96 Å. Both V(2)-O(2) bond lengths are 2.08 Å. Both V(2)-O(8) bond lengths are 1.95 Å. In the third V site, V(3) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. The V(3)-O(1) bond length is 1.98 Å. The V(3)-O(9) bond length is 1.98 Å. Both V(3)-O(11) bond lengths are 2.11 Å. Both V(3)-O(5) bond lengths are 2.11 Å. Co(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form distorted CoO6 octahedra that share corners with four equivalent V(2)O6 pentagonal pyramids, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one P(3)O4 tetrahedra. The Co(1)-O(12) bond length is 1.96 Å. The Co(1)-O(4) bond length is 1.97 Å. Both Co(1)-O(2) bond lengths are 2.16 Å. Both Co(1)-O(8) bond lengths are 2.32 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share a cornercorner with one V(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, a cornercorner with one V(2)O6 pentagonal pyramid, and an edgeedge with one V(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 32-62°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(10) bond length is 1.54 Å. Both P(1)-O(2) bond lengths are 1.58 Å. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, a cornercorner with one V(2)O6 pentagonal pyramid, and an edgeedge with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.52 Å. Both P(2)-O(5) bond lengths are 1.58 Å. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent V(2)O6 pentagonal pyramids, and an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. The P(3)-O(4) bond length is 1.50 Å. The P(3)-O(7) bond length is 1.52 Å. Both P(3)-O(8) bond lengths are 1.61 Å. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. The P(4)-O(12) bond length is 1.50 Å. The P(4)-O(3) bond length is 1.52 Å. Both P(4)-O(11) bond lengths are 1.60 Å. There are twelve 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(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(2), one Co(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Co(1) and one P(4) atom.

[CIF] data_V3Co(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.892 _cell_length_b 4.894 _cell_length_c 10.022 _cell_angle_alpha 89.502 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Co(PO4)4 _chemical_formula_sum 'V3 Co1 P4 O16' _cell_volume 288.956 _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 V V0 1 0.000 0.480 0.770 1.0 V V1 1 0.500 0.544 0.223 1.0 V V2 1 0.500 0.977 0.731 1.0 Co Co3 1 0.000 0.037 0.276 1.0 P P4 1 0.500 0.107 0.401 1.0 P P5 1 0.500 0.409 0.906 1.0 P P6 1 0.000 0.560 0.095 1.0 P P7 1 0.000 0.914 0.596 1.0 O O8 1 0.500 0.148 0.551 1.0 O O9 1 0.301 0.265 0.328 1.0 O O10 1 0.699 0.265 0.328 1.0 O O11 1 0.000 0.220 0.623 1.0 O O12 1 0.000 0.255 0.111 1.0 O O13 1 0.297 0.263 0.832 1.0 O O14 1 0.703 0.263 0.832 1.0 O O15 1 0.500 0.338 0.056 1.0 O O16 1 0.000 0.652 0.949 1.0 O O17 1 0.791 0.702 0.170 1.0 O O18 1 0.209 0.702 0.170 1.0 O O19 1 0.500 0.716 0.883 1.0 O O20 1 0.500 0.800 0.371 1.0 O O21 1 0.796 0.767 0.673 1.0 O O22 1 0.204 0.767 0.673 1.0 O O23 1 0.000 0.847 0.450 1.0 [/CIF]

Rb2PrAgF6

Fm-3m

cubic

Rb2PrAgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Pr(1)F6 octahedra, and faces with four equivalent Ag(1)F6 octahedra. Pr(1) is bonded to six equivalent F(1) atoms to form PrF6 octahedra that share corners with six equivalent Ag(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded to six equivalent F(1) atoms to form AgF6 octahedra that share corners with six equivalent Pr(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Pr(1), and one Ag(1) atom.

Rb2PrAgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Pr(1)F6 octahedra, and faces with four equivalent Ag(1)F6 octahedra. All Rb(1)-F(1) bond lengths are 3.36 Å. Pr(1) is bonded to six equivalent F(1) atoms to form PrF6 octahedra that share corners with six equivalent Ag(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Pr(1)-F(1) bond lengths are 2.29 Å. Ag(1) is bonded to six equivalent F(1) atoms to form AgF6 octahedra that share corners with six equivalent Pr(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ag(1)-F(1) bond lengths are 2.46 Å. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Pr(1), and one Ag(1) atom.

[CIF] data_Rb2PrAgF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.726 _cell_length_b 6.726 _cell_length_c 6.726 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2PrAgF6 _chemical_formula_sum 'Rb2 Pr1 Ag1 F6' _cell_volume 215.181 _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 Rb Rb0 1 0.750 0.750 0.750 1.0 Rb Rb1 1 0.250 0.250 0.250 1.0 Pr Pr2 1 0.000 0.000 0.000 1.0 Ag Ag3 1 0.500 0.500 0.500 1.0 F F4 1 0.759 0.759 0.241 1.0 F F5 1 0.759 0.241 0.241 1.0 F F6 1 0.241 0.241 0.759 1.0 F F7 1 0.759 0.241 0.759 1.0 F F8 1 0.241 0.759 0.241 1.0 F F9 1 0.241 0.759 0.759 1.0 [/CIF]

EuLa2S4

I-42d

tetragonal

EuLa2S4 crystallizes in the tetragonal I-42d space group. Eu(1) is bonded to eight equivalent S(1) atoms to form distorted EuS8 hexagonal bipyramids that share corners with eight equivalent La(1)S8 hexagonal bipyramids, edges with four equivalent Eu(1)S8 hexagonal bipyramids, and faces with eight equivalent La(1)S8 hexagonal bipyramids. La(1) is bonded to eight equivalent S(1) atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent Eu(1)S8 hexagonal bipyramids, corners with four equivalent La(1)S8 hexagonal bipyramids, edges with four equivalent La(1)S8 hexagonal bipyramids, faces with four equivalent Eu(1)S8 hexagonal bipyramids, and faces with four equivalent La(1)S8 hexagonal bipyramids. S(1) is bonded to two equivalent Eu(1) and four equivalent La(1) atoms to form a mixture of distorted corner, face, and edge-sharing SLa4Eu2 octahedra. The corner-sharing octahedral tilt angles range from 16-50°.

EuLa2S4 crystallizes in the tetragonal I-42d space group. Eu(1) is bonded to eight equivalent S(1) atoms to form distorted EuS8 hexagonal bipyramids that share corners with eight equivalent La(1)S8 hexagonal bipyramids, edges with four equivalent Eu(1)S8 hexagonal bipyramids, and faces with eight equivalent La(1)S8 hexagonal bipyramids. There are four shorter (2.94 Å) and four longer (3.12 Å) Eu(1)-S(1) bond lengths. La(1) is bonded to eight equivalent S(1) atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent Eu(1)S8 hexagonal bipyramids, corners with four equivalent La(1)S8 hexagonal bipyramids, edges with four equivalent La(1)S8 hexagonal bipyramids, faces with four equivalent Eu(1)S8 hexagonal bipyramids, and faces with four equivalent La(1)S8 hexagonal bipyramids. There are a spread of La(1)-S(1) bond distances ranging from 2.92-3.15 Å. S(1) is bonded to two equivalent Eu(1) and four equivalent La(1) atoms to form a mixture of distorted corner, face, and edge-sharing SLa4Eu2 octahedra. The corner-sharing octahedral tilt angles range from 16-50°.

[CIF] data_La2EuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.561 _cell_length_b 7.561 _cell_length_c 7.561 _cell_angle_alpha 109.356 _cell_angle_beta 109.356 _cell_angle_gamma 109.702 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2EuS4 _chemical_formula_sum 'La4 Eu2 S8' _cell_volume 332.694 _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 0.625 0.246 0.121 1.0 La La1 1 0.496 0.375 0.621 1.0 La La2 1 0.125 0.504 0.879 1.0 La La3 1 0.754 0.875 0.379 1.0 Eu Eu4 1 0.250 0.750 0.500 1.0 Eu Eu5 1 0.000 0.000 0.000 1.0 S S6 1 0.729 0.126 0.750 1.0 S S7 1 0.229 0.126 0.750 1.0 S S8 1 0.021 0.271 0.397 1.0 S S9 1 0.376 0.479 0.250 1.0 S S10 1 0.874 0.624 0.103 1.0 S S11 1 0.521 0.771 0.897 1.0 S S12 1 0.874 0.624 0.603 1.0 S S13 1 0.376 0.979 0.250 1.0 [/CIF]

Ba2MgNb6(NO7)2

Cm

monoclinic

Ba2MgNb6(NO7)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(8) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(12), two equivalent O(14), and two equivalent O(9) atoms. Mg(1) is bonded to one O(10), one O(11), one O(4), and two equivalent O(6) atoms to form MgO5 trigonal bipyramids that share a cornercorner with one Nb(1)NO5 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent Nb(4)NO5 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(2), one O(14), one O(4), one O(5), and two equivalent O(2) atoms to form distorted NbNO5 octahedra that share corners with two equivalent Nb(1)NO5 octahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Nb site, Nb(2) is bonded to one O(2), one O(3), one O(6), one O(7), and two equivalent O(4) atoms to form distorted NbO6 octahedra that share a cornercorner with one Nb(4)NO5 octahedra, a cornercorner with one Nb(6)NO5 octahedra, corners with two equivalent Nb(2)O6 octahedra, edges with two equivalent Nb(1)NO5 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-25°. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to one O(11), one O(4), one O(5), one O(9), and two equivalent O(7) atoms. In the fourth Nb site, Nb(4) is bonded to one N(1), one O(12), one O(6), one O(8), and two equivalent O(10) atoms to form distorted NbNO5 octahedra that share a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Nb(4)NO5 octahedra, an edgeedge with one Nb(6)NO5 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-18°. In the fifth Nb site, Nb(5) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), one O(11), and one O(13) atom. In the sixth Nb site, Nb(6) is bonded to one N(1), one O(1), one O(12), one O(3), and two equivalent O(13) atoms to form NbNO5 octahedra that share a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Nb(6)NO5 octahedra, and an edgeedge with one Nb(4)NO5 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Nb(4), one Nb(6), and two equivalent Nb(5) atoms to form NNb4 trigonal pyramids that share corners with two equivalent N(1)Nb4 trigonal pyramids and an edgeedge with one O(12)Ba2Nb2 tetrahedra. In the second N site, N(2) is bonded in a linear geometry to one Nb(1) and one Nb(5) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Nb(6) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(2) and one Nb(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Nb(1), one Nb(3), and two equivalent Nb(2) atoms to form distorted OMgNb4 trigonal bipyramids that share corners with two equivalent O(4)MgNb4 trigonal bipyramids and an edgeedge with one O(5)Ba2Nb2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Ba(1), one Nb(1), and one Nb(3) atom to form distorted OBa2Nb2 tetrahedra that share corners with two equivalent O(5)Ba2Nb2 tetrahedra and an edgeedge with one O(4)MgNb4 trigonal bipyramid. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Nb(2), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(3) atoms. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Nb(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Nb(3) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Nb(4) atoms. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(3), and one Nb(5) atom. In the twelfth O site, O(12) is bonded to two equivalent Ba(2), one Nb(4), and one Nb(6) atom to form distorted OBa2Nb2 tetrahedra that share corners with two equivalent O(12)Ba2Nb2 tetrahedra and an edgeedge with one N(1)Nb4 trigonal pyramid. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Nb(5) and two equivalent Nb(6) atoms. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one Nb(1) atom.

Ba2MgNb6(NO7)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(8) atoms. Both Ba(1)-O(1) bond lengths are 2.75 Å. Both Ba(1)-O(5) bond lengths are 2.82 Å. Both Ba(1)-O(8) bond lengths are 2.82 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(12), two equivalent O(14), and two equivalent O(9) atoms. Both Ba(2)-O(12) bond lengths are 2.79 Å. Both Ba(2)-O(14) bond lengths are 2.68 Å. Both Ba(2)-O(9) bond lengths are 2.76 Å. Mg(1) is bonded to one O(10), one O(11), one O(4), and two equivalent O(6) atoms to form MgO5 trigonal bipyramids that share a cornercorner with one Nb(1)NO5 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent Nb(4)NO5 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. The Mg(1)-O(10) bond length is 2.01 Å. The Mg(1)-O(11) bond length is 1.98 Å. The Mg(1)-O(4) bond length is 2.05 Å. Both Mg(1)-O(6) bond lengths are 2.05 Å. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(2), one O(14), one O(4), one O(5), and two equivalent O(2) atoms to form distorted NbNO5 octahedra that share corners with two equivalent Nb(1)NO5 octahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. The Nb(1)-N(2) bond length is 1.96 Å. The Nb(1)-O(14) bond length is 1.85 Å. The Nb(1)-O(4) bond length is 2.46 Å. The Nb(1)-O(5) bond length is 2.19 Å. Both Nb(1)-O(2) bond lengths are 2.04 Å. In the second Nb site, Nb(2) is bonded to one O(2), one O(3), one O(6), one O(7), and two equivalent O(4) atoms to form distorted NbO6 octahedra that share a cornercorner with one Nb(4)NO5 octahedra, a cornercorner with one Nb(6)NO5 octahedra, corners with two equivalent Nb(2)O6 octahedra, edges with two equivalent Nb(1)NO5 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-25°. The Nb(2)-O(2) bond length is 2.19 Å. The Nb(2)-O(3) bond length is 1.82 Å. The Nb(2)-O(6) bond length is 2.15 Å. The Nb(2)-O(7) bond length is 2.43 Å. Both Nb(2)-O(4) bond lengths are 2.06 Å. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to one O(11), one O(4), one O(5), one O(9), and two equivalent O(7) atoms. The Nb(3)-O(11) bond length is 2.04 Å. The Nb(3)-O(4) bond length is 2.49 Å. The Nb(3)-O(5) bond length is 1.98 Å. The Nb(3)-O(9) bond length is 1.81 Å. Both Nb(3)-O(7) bond lengths are 2.07 Å. In the fourth Nb site, Nb(4) is bonded to one N(1), one O(12), one O(6), one O(8), and two equivalent O(10) atoms to form distorted NbNO5 octahedra that share a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Nb(4)NO5 octahedra, an edgeedge with one Nb(6)NO5 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-18°. The Nb(4)-N(1) bond length is 2.36 Å. The Nb(4)-O(12) bond length is 1.97 Å. The Nb(4)-O(6) bond length is 2.21 Å. The Nb(4)-O(8) bond length is 1.85 Å. Both Nb(4)-O(10) bond lengths are 2.03 Å. In the fifth Nb site, Nb(5) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), one O(11), and one O(13) atom. The Nb(5)-N(2) bond length is 1.84 Å. Both Nb(5)-N(1) bond lengths are 2.12 Å. The Nb(5)-O(11) bond length is 2.02 Å. The Nb(5)-O(13) bond length is 2.23 Å. In the sixth Nb site, Nb(6) is bonded to one N(1), one O(1), one O(12), one O(3), and two equivalent O(13) atoms to form NbNO5 octahedra that share a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Nb(6)NO5 octahedra, and an edgeedge with one Nb(4)NO5 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. The Nb(6)-N(1) bond length is 2.20 Å. The Nb(6)-O(1) bond length is 1.87 Å. The Nb(6)-O(12) bond length is 2.14 Å. The Nb(6)-O(3) bond length is 2.08 Å. Both Nb(6)-O(13) bond lengths are 2.03 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Nb(4), one Nb(6), and two equivalent Nb(5) atoms to form NNb4 trigonal pyramids that share corners with two equivalent N(1)Nb4 trigonal pyramids and an edgeedge with one O(12)Ba2Nb2 tetrahedra. In the second N site, N(2) is bonded in a linear geometry to one Nb(1) and one Nb(5) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Nb(6) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(2) and one Nb(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Nb(1), one Nb(3), and two equivalent Nb(2) atoms to form distorted OMgNb4 trigonal bipyramids that share corners with two equivalent O(4)MgNb4 trigonal bipyramids and an edgeedge with one O(5)Ba2Nb2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Ba(1), one Nb(1), and one Nb(3) atom to form distorted OBa2Nb2 tetrahedra that share corners with two equivalent O(5)Ba2Nb2 tetrahedra and an edgeedge with one O(4)MgNb4 trigonal bipyramid. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Nb(2), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(3) atoms. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Nb(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Nb(3) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Nb(4) atoms. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(3), and one Nb(5) atom. In the twelfth O site, O(12) is bonded to two equivalent Ba(2), one Nb(4), and one Nb(6) atom to form distorted OBa2Nb2 tetrahedra that share corners with two equivalent O(12)Ba2Nb2 tetrahedra and an edgeedge with one N(1)Nb4 trigonal pyramid. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Nb(5) and two equivalent Nb(6) atoms. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one Nb(1) atom.

[CIF] data_Ba2MgNb6(NO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.080 _cell_length_b 10.594 _cell_length_c 4.017 _cell_angle_alpha 79.063 _cell_angle_beta 89.999 _cell_angle_gamma 91.225 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2MgNb6(NO7)2 _chemical_formula_sum 'Ba2 Mg1 Nb6 N2 O14' _cell_volume 379.316 _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 0.241 0.970 0.012 1.0 Ba Ba1 1 0.759 0.038 0.979 1.0 Mg Mg2 1 0.430 0.559 0.218 1.0 Nb Nb3 1 0.057 0.266 0.365 1.0 Nb Nb4 1 0.217 0.452 0.772 1.0 Nb Nb5 1 0.449 0.260 0.368 1.0 Nb Nb6 1 0.564 0.746 0.625 1.0 Nb Nb7 1 0.769 0.526 0.235 1.0 Nb Nb8 1 0.931 0.728 0.634 1.0 N N9 1 0.746 0.587 0.704 1.0 N N10 1 0.915 0.406 0.295 1.0 O O11 1 0.073 0.862 0.566 1.0 O O12 1 0.093 0.269 0.863 1.0 O O13 1 0.084 0.582 0.707 1.0 O O14 1 0.258 0.429 0.283 1.0 O O15 1 0.262 0.159 0.418 1.0 O O16 1 0.399 0.587 0.704 1.0 O O17 1 0.411 0.295 0.850 1.0 O O18 1 0.428 0.875 0.560 1.0 O O19 1 0.584 0.135 0.431 1.0 O O20 1 0.566 0.714 0.141 1.0 O O21 1 0.579 0.422 0.287 1.0 O O22 1 0.747 0.853 0.572 1.0 O O23 1 0.903 0.708 0.144 1.0 O O24 1 0.930 0.124 0.436 1.0 [/CIF]

K2MgFe4P6(O4F3)4

P1

triclinic

K2MgFe4P6(O4F3)4 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one O(16), one O(3), one O(7), one F(7), and one F(9) atom. In the second K site, K(2) is bonded in a 9-coordinate geometry to one O(15), one O(4), one O(5), one O(8), one O(9), one F(10), one F(12), one F(6), and one F(8) atom. Mg(1) is bonded in a 6-coordinate geometry to one O(14), one O(15), one F(11), one F(3), one F(6), and one F(8) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(5), one F(1), and one F(3) atom to form distorted FeO3F2 trigonal bipyramids that share a cornercorner with one Fe(3)O4F2 octahedra, a cornercorner with one Fe(4)O4F2 octahedra, a cornercorner with one P(6)O2F2 tetrahedra, a cornercorner with one P(1)O3F tetrahedra, and a cornercorner with one P(4)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the second Fe site, Fe(2) is bonded to one O(12), one O(16), one O(2), one O(6), one F(2), and one F(4) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(3)O4F2 octahedra, a cornercorner with one Fe(4)O4F2 octahedra, a cornercorner with one P(5)O2F2 tetrahedra, a cornercorner with one P(1)O3F tetrahedra, a cornercorner with one P(2)O3F tetrahedra, and a cornercorner with one P(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 34-44°. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(7), one O(8), one F(3), and one F(4) atom to form distorted FeO4F2 octahedra that share a cornercorner with one Fe(2)O4F2 octahedra, a cornercorner with one P(5)O2F2 tetrahedra, a cornercorner with one P(6)O2F2 tetrahedra, a cornercorner with one P(3)O3F tetrahedra, a cornercorner with one P(4)O3F tetrahedra, and a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(3), one O(4), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(2)O4F2 octahedra, a cornercorner with one P(1)O3F tetrahedra, a cornercorner with one P(2)O3F tetrahedra, a cornercorner with one P(3)O3F tetrahedra, a cornercorner with one P(4)O3F tetrahedra, and a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(16), one O(3), and one F(10) atom to form PO3F tetrahedra that share a cornercorner with one Fe(2)O4F2 octahedra, a cornercorner with one Fe(4)O4F2 octahedra, and a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-36°. In the second P site, P(2) is bonded to one O(15), one O(2), one O(4), and one F(9) atom to form PO3F tetrahedra that share a cornercorner with one Fe(2)O4F2 octahedra and a cornercorner with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. In the third P site, P(3) is bonded to one O(10), one O(6), one O(7), and one F(6) atom to form PO3F tetrahedra that share a cornercorner with one Fe(2)O4F2 octahedra, a cornercorner with one Fe(3)O4F2 octahedra, and a cornercorner with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-46°. In the fourth P site, P(4) is bonded to one O(5), one O(8), one O(9), and one F(5) atom to form PO3F tetrahedra that share a cornercorner with one Fe(3)O4F2 octahedra, a cornercorner with one Fe(4)O4F2 octahedra, and a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-45°. In the fifth P site, P(5) is bonded to one O(12), one O(14), one F(12), and one F(7) atom to form PO2F2 tetrahedra that share a cornercorner with one Fe(2)O4F2 octahedra and a cornercorner with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 24-67°. In the sixth P site, P(6) is bonded to one O(11), one O(13), one F(11), and one F(8) atom to form PO2F2 tetrahedra that share a cornercorner with one Fe(3)O4F2 octahedra and a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Fe(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(2), one Fe(4), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one K(2), one Fe(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Fe(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one K(2), one Fe(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one K(2), one Fe(4), and one P(4) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Fe(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one P(6) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(3), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one K(2), one Mg(1), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one K(1), one Fe(2), and one P(1) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Fe(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one Fe(3) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one P(4) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one K(2), one Mg(1), and one P(3) atom. In the seventh F site, F(7) is bonded in a distorted single-bond geometry to one K(1) and one P(5) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one K(2), one Mg(1), and one P(6) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one K(1) and one P(2) atom. In the tenth F site, F(10) is bonded in a distorted bent 150 degrees geometry to one K(2) and one P(1) atom. In the eleventh F site, F(11) is bonded in a distorted water-like geometry to one Mg(1) and one P(6) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one K(2) and one P(5) atom.

K2MgFe4P6(O4F3)4 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one O(16), one O(3), one O(7), one F(7), and one F(9) atom. The K(1)-O(16) bond length is 2.79 Å. The K(1)-O(3) bond length is 2.83 Å. The K(1)-O(7) bond length is 2.93 Å. The K(1)-F(7) bond length is 2.89 Å. The K(1)-F(9) bond length is 2.79 Å. In the second K site, K(2) is bonded in a 9-coordinate geometry to one O(15), one O(4), one O(5), one O(8), one O(9), one F(10), one F(12), one F(6), and one F(8) atom. The K(2)-O(15) bond length is 2.82 Å. The K(2)-O(4) bond length is 2.86 Å. The K(2)-O(5) bond length is 3.05 Å. The K(2)-O(8) bond length is 3.33 Å. The K(2)-O(9) bond length is 3.41 Å. The K(2)-F(10) bond length is 2.65 Å. The K(2)-F(12) bond length is 2.88 Å. The K(2)-F(6) bond length is 3.25 Å. The K(2)-F(8) bond length is 2.89 Å. Mg(1) is bonded in a 6-coordinate geometry to one O(14), one O(15), one F(11), one F(3), one F(6), and one F(8) atom. The Mg(1)-O(14) bond length is 2.08 Å. The Mg(1)-O(15) bond length is 1.98 Å. The Mg(1)-F(11) bond length is 2.13 Å. The Mg(1)-F(3) bond length is 1.87 Å. The Mg(1)-F(6) bond length is 2.08 Å. The Mg(1)-F(8) bond length is 2.45 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(5), one F(1), and one F(3) atom to form distorted FeO3F2 trigonal bipyramids that share a cornercorner with one Fe(3)O4F2 octahedra, a cornercorner with one Fe(4)O4F2 octahedra, a cornercorner with one P(6)O2F2 tetrahedra, a cornercorner with one P(1)O3F tetrahedra, and a cornercorner with one P(4)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 33-44°. The Fe(1)-O(1) bond length is 1.99 Å. The Fe(1)-O(11) bond length is 2.11 Å. The Fe(1)-O(5) bond length is 2.03 Å. The Fe(1)-F(1) bond length is 2.10 Å. The Fe(1)-F(3) bond length is 2.22 Å. In the second Fe site, Fe(2) is bonded to one O(12), one O(16), one O(2), one O(6), one F(2), and one F(4) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(3)O4F2 octahedra, a cornercorner with one Fe(4)O4F2 octahedra, a cornercorner with one P(5)O2F2 tetrahedra, a cornercorner with one P(1)O3F tetrahedra, a cornercorner with one P(2)O3F tetrahedra, and a cornercorner with one P(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 34-44°. The Fe(2)-O(12) bond length is 2.09 Å. The Fe(2)-O(16) bond length is 2.00 Å. The Fe(2)-O(2) bond length is 1.97 Å. The Fe(2)-O(6) bond length is 2.03 Å. The Fe(2)-F(2) bond length is 2.03 Å. The Fe(2)-F(4) bond length is 1.92 Å. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(7), one O(8), one F(3), and one F(4) atom to form distorted FeO4F2 octahedra that share a cornercorner with one Fe(2)O4F2 octahedra, a cornercorner with one P(5)O2F2 tetrahedra, a cornercorner with one P(6)O2F2 tetrahedra, a cornercorner with one P(3)O3F tetrahedra, a cornercorner with one P(4)O3F tetrahedra, and a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. The Fe(3)-O(13) bond length is 2.13 Å. The Fe(3)-O(14) bond length is 2.50 Å. The Fe(3)-O(7) bond length is 2.07 Å. The Fe(3)-O(8) bond length is 2.00 Å. The Fe(3)-F(3) bond length is 2.17 Å. The Fe(3)-F(4) bond length is 2.05 Å. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(3), one O(4), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(2)O4F2 octahedra, a cornercorner with one P(1)O3F tetrahedra, a cornercorner with one P(2)O3F tetrahedra, a cornercorner with one P(3)O3F tetrahedra, a cornercorner with one P(4)O3F tetrahedra, and a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. The Fe(4)-O(10) bond length is 2.06 Å. The Fe(4)-O(3) bond length is 2.03 Å. The Fe(4)-O(4) bond length is 2.05 Å. The Fe(4)-O(9) bond length is 2.01 Å. The Fe(4)-F(1) bond length is 1.93 Å. The Fe(4)-F(2) bond length is 2.03 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(16), one O(3), and one F(10) atom to form PO3F tetrahedra that share a cornercorner with one Fe(2)O4F2 octahedra, a cornercorner with one Fe(4)O4F2 octahedra, and a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-36°. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(16) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-F(10) bond length is 1.61 Å. In the second P site, P(2) is bonded to one O(15), one O(2), one O(4), and one F(9) atom to form PO3F tetrahedra that share a cornercorner with one Fe(2)O4F2 octahedra and a cornercorner with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. The P(2)-O(15) bond length is 1.54 Å. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-F(9) bond length is 1.61 Å. In the third P site, P(3) is bonded to one O(10), one O(6), one O(7), and one F(6) atom to form PO3F tetrahedra that share a cornercorner with one Fe(2)O4F2 octahedra, a cornercorner with one Fe(3)O4F2 octahedra, and a cornercorner with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-46°. The P(3)-O(10) bond length is 1.51 Å. The P(3)-O(6) bond length is 1.51 Å. The P(3)-O(7) bond length is 1.51 Å. The P(3)-F(6) bond length is 1.70 Å. In the fourth P site, P(4) is bonded to one O(5), one O(8), one O(9), and one F(5) atom to form PO3F tetrahedra that share a cornercorner with one Fe(3)O4F2 octahedra, a cornercorner with one Fe(4)O4F2 octahedra, and a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-45°. The P(4)-O(5) bond length is 1.52 Å. The P(4)-O(8) bond length is 1.51 Å. The P(4)-O(9) bond length is 1.54 Å. The P(4)-F(5) bond length is 1.62 Å. In the fifth P site, P(5) is bonded to one O(12), one O(14), one F(12), and one F(7) atom to form PO2F2 tetrahedra that share a cornercorner with one Fe(2)O4F2 octahedra and a cornercorner with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 24-67°. The P(5)-O(12) bond length is 1.47 Å. The P(5)-O(14) bond length is 1.51 Å. The P(5)-F(12) bond length is 1.58 Å. The P(5)-F(7) bond length is 1.56 Å. In the sixth P site, P(6) is bonded to one O(11), one O(13), one F(11), and one F(8) atom to form PO2F2 tetrahedra that share a cornercorner with one Fe(3)O4F2 octahedra and a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. The P(6)-O(11) bond length is 1.47 Å. The P(6)-O(13) bond length is 1.48 Å. The P(6)-F(11) bond length is 1.65 Å. The P(6)-F(8) bond length is 1.61 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Fe(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(2), one Fe(4), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one K(2), one Fe(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Fe(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one K(2), one Fe(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one K(2), one Fe(4), and one P(4) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Fe(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one P(6) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(3), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one K(2), one Mg(1), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one K(1), one Fe(2), and one P(1) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Fe(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one Fe(3) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one P(4) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one K(2), one Mg(1), and one P(3) atom. In the seventh F site, F(7) is bonded in a distorted single-bond geometry to one K(1) and one P(5) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one K(2), one Mg(1), and one P(6) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one K(1) and one P(2) atom. In the tenth F site, F(10) is bonded in a distorted bent 150 degrees geometry to one K(2) and one P(1) atom. In the eleventh F site, F(11) is bonded in a distorted water-like geometry to one Mg(1) and one P(6) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one K(2) and one P(5) atom.

[CIF] data_K2MgFe4P6(O4F3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.022 _cell_length_b 7.808 _cell_length_c 10.200 _cell_angle_alpha 101.548 _cell_angle_beta 109.474 _cell_angle_gamma 92.572 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2MgFe4P6(O4F3)4 _chemical_formula_sum 'K2 Mg1 Fe4 P6 O16 F12' _cell_volume 585.870 _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 0.722 0.103 0.770 1.0 K K1 1 0.244 0.902 0.218 1.0 Mg Mg2 1 0.290 0.343 0.132 1.0 Fe Fe3 1 0.691 0.316 0.356 1.0 Fe Fe4 1 0.336 0.691 0.663 1.0 Fe Fe5 1 0.528 0.511 0.983 1.0 Fe Fe6 1 0.991 0.995 0.505 1.0 P P7 1 0.645 0.727 0.512 1.0 P P8 1 0.301 0.281 0.458 1.0 P P9 1 0.305 0.097 0.824 1.0 P P10 1 0.694 0.919 0.180 1.0 P P11 1 0.090 0.563 0.860 1.0 P P12 1 0.929 0.421 0.162 1.0 O O13 1 0.682 0.538 0.489 1.0 O O14 1 0.268 0.461 0.525 1.0 O O15 1 0.806 0.865 0.558 1.0 O O16 1 0.179 0.123 0.451 1.0 O O17 1 0.599 0.072 0.229 1.0 O O18 1 0.384 0.925 0.807 1.0 O O19 1 0.441 0.256 0.862 1.0 O O20 1 0.562 0.758 0.098 1.0 O O21 1 0.863 0.888 0.296 1.0 O O22 1 0.121 0.103 0.719 1.0 O O23 1 0.901 0.370 0.284 1.0 O O24 1 0.150 0.613 0.749 1.0 O O25 1 0.802 0.478 0.040 1.0 O O26 1 0.214 0.493 0.978 1.0 O O27 1 0.326 0.271 0.313 1.0 O O28 1 0.533 0.779 0.606 1.0 F F29 1 0.854 0.192 0.508 1.0 F F30 1 0.149 0.799 0.527 1.0 F F31 1 0.530 0.414 0.169 1.0 F F32 1 0.512 0.596 0.801 1.0 F F33 1 0.772 0.979 0.067 1.0 F F34 1 0.260 0.113 0.977 1.0 F F35 1 0.913 0.436 0.789 1.0 F F36 1 0.112 0.552 0.220 1.0 F F37 1 0.493 0.247 0.558 1.0 F F38 1 0.515 0.749 0.358 1.0 F F39 1 0.015 0.260 0.085 1.0 F F40 1 0.018 0.727 0.933 1.0 [/CIF]

BaSrNbBiO6

P222

orthorhombic

BaSrNbBiO6 crystallizes in the orthorhombic P222 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Nb(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share faces with four equivalent Nb(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to four equivalent O(2) and four equivalent O(6) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(4) atoms. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a distorted square co-planar geometry to four equivalent O(2) and four equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a distorted square co-planar geometry to four equivalent O(3) and four equivalent O(5) atoms. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(6) atoms. Nb(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 NbO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 18-27°. Bi(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 BiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 18-27°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Ba(2), one Sr(1), one Sr(3), one Nb(1), and one Bi(1) atom. In the second O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Sr(4), one Nb(1), and one Bi(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Sr(4), one Nb(1), and one Bi(1) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Sr(2), one Nb(1), and one Bi(1) atom. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(4), one Sr(3), one Nb(1), and one Bi(1) atom. In the sixth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(2), one Ba(4), one Sr(2), one Nb(1), and one Bi(1) atom.

BaSrNbBiO6 crystallizes in the orthorhombic P222 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Nb(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.03 Å. All Ba(1)-O(2) bond lengths are 3.02 Å. All Ba(1)-O(3) bond lengths are 3.06 Å. In the second Ba site, Ba(2) is bonded to four equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share faces with four equivalent Nb(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. All Ba(2)-O(4) bond lengths are 3.02 Å. All Ba(2)-O(5) bond lengths are 3.09 Å. All Ba(2)-O(6) bond lengths are 3.08 Å. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to four equivalent O(2) and four equivalent O(6) atoms. All Ba(3)-O(2) bond lengths are 3.15 Å. All Ba(3)-O(6) bond lengths are 2.72 Å. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(4) atoms. All Ba(4)-O(3) bond lengths are 3.13 Å. All Ba(4)-O(4) bond lengths are 2.72 Å. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(5) atoms. All Sr(1)-O(5) bond lengths are 2.57 Å. In the second Sr site, Sr(2) is bonded in a distorted square co-planar geometry to four equivalent O(2) and four equivalent O(4) atoms. All Sr(2)-O(2) bond lengths are 2.58 Å. All Sr(2)-O(4) bond lengths are 3.11 Å. In the third Sr site, Sr(3) is bonded in a distorted square co-planar geometry to four equivalent O(3) and four equivalent O(5) atoms. All Sr(3)-O(3) bond lengths are 2.53 Å. All Sr(3)-O(5) bond lengths are 3.07 Å. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(6) atoms. All Sr(4)-O(1) bond lengths are 2.54 Å. All Sr(4)-O(6) bond lengths are 3.05 Å. Nb(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 NbO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 18-27°. The Nb(1)-O(1) bond length is 2.05 Å. The Nb(1)-O(2) bond length is 2.03 Å. The Nb(1)-O(3) bond length is 2.01 Å. The Nb(1)-O(4) bond length is 2.01 Å. The Nb(1)-O(5) bond length is 2.06 Å. The Nb(1)-O(6) bond length is 2.05 Å. Bi(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 BiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 18-27°. The Bi(1)-O(1) bond length is 2.29 Å. The Bi(1)-O(2) bond length is 2.39 Å. The Bi(1)-O(3) bond length is 2.41 Å. The Bi(1)-O(4) bond length is 2.43 Å. The Bi(1)-O(5) bond length is 2.34 Å. The Bi(1)-O(6) bond length is 2.31 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Ba(2), one Sr(1), one Sr(3), one Nb(1), and one Bi(1) atom. In the second O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Sr(4), one Nb(1), and one Bi(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Sr(4), one Nb(1), and one Bi(1) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Sr(2), one Nb(1), and one Bi(1) atom. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(4), one Sr(3), one Nb(1), and one Bi(1) atom. In the sixth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(2), one Ba(4), one Sr(2), one Nb(1), and one Bi(1) atom.

[CIF] data_BaSrNbBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.609 _cell_length_b 8.610 _cell_length_c 8.601 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrNbBiO6 _chemical_formula_sum 'Ba4 Sr4 Nb4 Bi4 O24' _cell_volume 637.508 _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 0.000 0.000 0.000 1.0 Ba Ba1 1 0.500 0.500 0.500 1.0 Ba Ba2 1 0.500 0.000 0.500 1.0 Ba Ba3 1 0.500 0.500 0.000 1.0 Sr Sr4 1 0.000 0.500 0.500 1.0 Sr Sr5 1 0.500 0.000 0.000 1.0 Sr Sr6 1 0.000 0.500 0.000 1.0 Sr Sr7 1 0.000 0.000 0.500 1.0 Nb Nb8 1 0.247 0.249 0.249 1.0 Nb Nb9 1 0.753 0.751 0.249 1.0 Nb Nb10 1 0.753 0.249 0.751 1.0 Nb Nb11 1 0.247 0.751 0.751 1.0 Bi Bi12 1 0.756 0.750 0.749 1.0 Bi Bi13 1 0.244 0.250 0.749 1.0 Bi Bi14 1 0.244 0.750 0.251 1.0 Bi Bi15 1 0.756 0.250 0.251 1.0 O O16 1 0.016 0.203 0.287 1.0 O O17 1 0.984 0.797 0.287 1.0 O O18 1 0.984 0.203 0.713 1.0 O O19 1 0.016 0.797 0.713 1.0 O O20 1 0.283 0.021 0.206 1.0 O O21 1 0.283 0.979 0.794 1.0 O O22 1 0.717 0.979 0.206 1.0 O O23 1 0.717 0.021 0.794 1.0 O O24 1 0.204 0.290 0.023 1.0 O O25 1 0.796 0.290 0.977 1.0 O O26 1 0.204 0.710 0.977 1.0 O O27 1 0.796 0.710 0.023 1.0 O O28 1 0.477 0.281 0.226 1.0 O O29 1 0.523 0.719 0.226 1.0 O O30 1 0.523 0.281 0.774 1.0 O O31 1 0.477 0.719 0.774 1.0 O O32 1 0.210 0.482 0.288 1.0 O O33 1 0.210 0.518 0.712 1.0 O O34 1 0.790 0.518 0.288 1.0 O O35 1 0.790 0.482 0.712 1.0 O O36 1 0.275 0.222 0.484 1.0 O O37 1 0.725 0.222 0.516 1.0 O O38 1 0.275 0.778 0.516 1.0 O O39 1 0.725 0.778 0.484 1.0 [/CIF]

FeTl3

Pm-3m

cubic

FeTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Fe(1) is bonded to twelve equivalent Tl(1) atoms to form FeTl12 cuboctahedra that share corners with twelve equivalent Fe(1)Tl12 cuboctahedra, edges with twenty-four equivalent Tl(1)Tl8Fe4 cuboctahedra, faces with six equivalent Fe(1)Tl12 cuboctahedra, and faces with twelve equivalent Tl(1)Tl8Fe4 cuboctahedra. Tl(1) is bonded to four equivalent Fe(1) and eight equivalent Tl(1) atoms to form TlTl8Fe4 cuboctahedra that share corners with twelve equivalent Tl(1)Tl8Fe4 cuboctahedra, edges with eight equivalent Fe(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Tl8Fe4 cuboctahedra, faces with four equivalent Fe(1)Tl12 cuboctahedra, and faces with fourteen equivalent Tl(1)Tl8Fe4 cuboctahedra.

FeTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Fe(1) is bonded to twelve equivalent Tl(1) atoms to form FeTl12 cuboctahedra that share corners with twelve equivalent Fe(1)Tl12 cuboctahedra, edges with twenty-four equivalent Tl(1)Tl8Fe4 cuboctahedra, faces with six equivalent Fe(1)Tl12 cuboctahedra, and faces with twelve equivalent Tl(1)Tl8Fe4 cuboctahedra. All Fe(1)-Tl(1) bond lengths are 3.23 Å. Tl(1) is bonded to four equivalent Fe(1) and eight equivalent Tl(1) atoms to form TlTl8Fe4 cuboctahedra that share corners with twelve equivalent Tl(1)Tl8Fe4 cuboctahedra, edges with eight equivalent Fe(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Tl8Fe4 cuboctahedra, faces with four equivalent Fe(1)Tl12 cuboctahedra, and faces with fourteen equivalent Tl(1)Tl8Fe4 cuboctahedra. All Tl(1)-Tl(1) bond lengths are 3.23 Å.

[CIF] data_Tl3Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.561 _cell_length_b 4.561 _cell_length_c 4.561 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl3Fe _chemical_formula_sum 'Tl3 Fe1' _cell_volume 94.909 _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 Tl Tl0 1 0.000 0.500 0.500 1.0 Tl Tl1 1 0.500 0.500 0.000 1.0 Tl Tl2 1 0.500 0.000 0.500 1.0 Fe Fe3 1 0.000 0.000 0.000 1.0 [/CIF]

Sr2HfNbO6

Fm-3m

cubic

Sr2HfNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Hf(1), and one Nb(1) atom.

Sr2HfNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.91 Å. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Hf(1)-O(1) bond lengths are 2.07 Å. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Nb(1)-O(1) bond lengths are 2.05 Å. O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Hf(1), and one Nb(1) atom.

[CIF] data_Sr2HfNbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.822 _cell_length_b 5.822 _cell_length_c 5.822 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2HfNbO6 _chemical_formula_sum 'Sr2 Hf1 Nb1 O6' _cell_volume 139.507 _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 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 Hf Hf2 1 0.000 0.000 0.000 1.0 Nb Nb3 1 0.500 0.500 0.500 1.0 O O4 1 0.748 0.252 0.252 1.0 O O5 1 0.252 0.748 0.748 1.0 O O6 1 0.748 0.252 0.748 1.0 O O7 1 0.252 0.748 0.252 1.0 O O8 1 0.748 0.748 0.252 1.0 O O9 1 0.252 0.252 0.748 1.0 [/CIF]

Li3Fe2(SiO4)2

P1

triclinic

Li3Fe2(SiO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(1), and one Si(1) atom to form corner-sharing OLi2FeSi tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one Si(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Fe(2), and one Si(1) atom to form corner-sharing OLi2FeSi tetrahedra. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(2), and one Si(2) atom. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(1), and one Si(2) atom to form corner-sharing OLi2FeSi tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(2), and one Si(2) atom to form corner-sharing OLi2FeSi tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom.

Li3Fe2(SiO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(7) bond length is 2.22 Å. The Li(1)-O(8) bond length is 1.98 Å. In the second Li site, Li(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The Li(2)-O(3) bond length is 1.90 Å. The Li(2)-O(4) bond length is 2.10 Å. The Li(2)-O(5) bond length is 2.01 Å. The Li(2)-O(6) bond length is 1.96 Å. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The Li(3)-O(1) bond length is 2.11 Å. The Li(3)-O(4) bond length is 2.25 Å. The Li(3)-O(6) bond length is 1.99 Å. The Li(3)-O(7) bond length is 2.08 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.10 Å. The Fe(1)-O(3) bond length is 1.98 Å. The Fe(1)-O(6) bond length is 2.08 Å. The Fe(1)-O(8) bond length is 2.04 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The Fe(2)-O(2) bond length is 1.87 Å. The Fe(2)-O(4) bond length is 1.92 Å. The Fe(2)-O(5) bond length is 1.87 Å. The Fe(2)-O(7) bond length is 1.95 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The Si(1)-O(1) bond length is 1.66 Å. The Si(1)-O(2) bond length is 1.66 Å. The Si(1)-O(3) bond length is 1.62 Å. The Si(1)-O(4) bond length is 1.70 Å. In the second Si site, Si(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The Si(2)-O(5) bond length is 1.66 Å. The Si(2)-O(6) bond length is 1.65 Å. The Si(2)-O(7) bond length is 1.69 Å. The Si(2)-O(8) bond length is 1.62 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(1), and one Si(1) atom to form corner-sharing OLi2FeSi tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one Si(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Fe(2), and one Si(1) atom to form corner-sharing OLi2FeSi tetrahedra. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(2), and one Si(2) atom. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(1), and one Si(2) atom to form corner-sharing OLi2FeSi tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(2), and one Si(2) atom to form corner-sharing OLi2FeSi tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom.

[CIF] data_Li3Fe2(SiO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.032 _cell_length_b 5.334 _cell_length_c 6.640 _cell_angle_alpha 90.517 _cell_angle_beta 90.095 _cell_angle_gamma 90.660 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Fe2(SiO4)2 _chemical_formula_sum 'Li3 Fe2 Si2 O8' _cell_volume 178.210 _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 0.501 0.174 0.007 1.0 Li Li1 1 0.005 0.814 0.503 1.0 Li Li2 1 0.997 0.346 0.760 1.0 Fe Fe3 1 0.004 0.818 0.019 1.0 Fe Fe4 1 0.500 0.175 0.500 1.0 Si Si5 1 0.002 0.325 0.253 1.0 Si Si6 1 0.513 0.686 0.752 1.0 O O7 1 0.890 0.194 0.041 1.0 O O8 1 0.325 0.267 0.263 1.0 O O9 1 0.941 0.621 0.266 1.0 O O10 1 0.877 0.183 0.460 1.0 O O11 1 0.398 0.844 0.556 1.0 O O12 1 0.841 0.687 0.749 1.0 O O13 1 0.406 0.386 0.730 1.0 O O14 1 0.399 0.820 0.953 1.0 [/CIF]

FeCuPbAs2O10

P-1

triclinic

FeCuPbAs2O10 crystallizes in the triclinic P-1 space group. Fe(1) is bonded in a distorted linear geometry to two equivalent O(1) and two equivalent O(4) atoms. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Pb(1) is bonded in a distorted linear geometry to two equivalent O(4) and two equivalent O(5) atoms. As(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one As(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one As(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(1), one Cu(1), one Pb(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Pb(1) and two equivalent As(1) atoms.

FeCuPbAs2O10 crystallizes in the triclinic P-1 space group. Fe(1) is bonded in a distorted linear geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Fe(1)-O(1) bond lengths are 1.59 Å. Both Fe(1)-O(4) bond lengths are 2.52 Å. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Both Cu(1)-O(1) bond lengths are 2.15 Å. Both Cu(1)-O(2) bond lengths are 1.84 Å. Both Cu(1)-O(4) bond lengths are 2.41 Å. Pb(1) is bonded in a distorted linear geometry to two equivalent O(4) and two equivalent O(5) atoms. Both Pb(1)-O(4) bond lengths are 2.02 Å. Both Pb(1)-O(5) bond lengths are 2.69 Å. As(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(5) atoms. The As(1)-O(2) bond length is 1.90 Å. The As(1)-O(3) bond length is 1.45 Å. The As(1)-O(4) bond length is 2.05 Å. There is one shorter (2.22 Å) and one longer (2.53 Å) As(1)-O(5) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one As(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one As(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(1), one Cu(1), one Pb(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Pb(1) and two equivalent As(1) atoms.

[CIF] data_FeCuAs2PbO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.475 _cell_length_b 5.677 _cell_length_c 7.712 _cell_angle_alpha 107.501 _cell_angle_beta 95.850 _cell_angle_gamma 111.875 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCuAs2PbO10 _chemical_formula_sum 'Fe1 Cu1 As2 Pb1 O10' _cell_volume 205.834 _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 0.500 1.0 Cu Cu1 1 0.000 0.000 0.500 1.0 As As2 1 0.813 0.436 0.785 1.0 As As3 1 0.187 0.564 0.215 1.0 Pb Pb4 1 0.000 0.000 0.000 1.0 O O5 1 0.384 0.176 0.436 1.0 O O6 1 0.616 0.824 0.564 1.0 O O7 1 0.067 0.342 0.663 1.0 O O8 1 0.933 0.658 0.337 1.0 O O9 1 0.480 0.685 0.274 1.0 O O10 1 0.520 0.315 0.726 1.0 O O11 1 0.042 0.214 0.272 1.0 O O12 1 0.958 0.786 0.728 1.0 O O13 1 0.705 0.291 0.016 1.0 O O14 1 0.295 0.709 0.984 1.0 [/CIF]

SbNSr3

Pm-3m

cubic

SbNSr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one ammonia atom inside a Sr3Sb framework. In the Sr3Sb framework, Sr(1) is bonded in a linear geometry to two equivalent Sb(1) atoms. Sb(1) is bonded to six equivalent Sr(1) atoms to form corner-sharing SbSr6 octahedra. The corner-sharing octahedra are not tilted.

SbNSr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one ammonia atom inside a Sr3Sb framework. In the Sr3Sb framework, Sr(1) is bonded in a linear geometry to two equivalent Sb(1) atoms. Both Sr(1)-Sb(1) bond lengths are 3.11 Å. Sb(1) is bonded to six equivalent Sr(1) atoms to form corner-sharing SbSr6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Sr3SbN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.222 _cell_length_b 6.222 _cell_length_c 6.222 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3SbN _chemical_formula_sum 'Sr3 Sb1 N1' _cell_volume 240.822 _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 0.000 0.500 0.500 1.0 Sr Sr1 1 0.500 0.000 0.500 1.0 Sr Sr2 1 0.500 0.500 0.000 1.0 Sb Sb3 1 0.500 0.500 0.500 1.0 N N4 1 0.000 0.000 0.000 1.0 [/CIF]

Mg6ZrC

Amm2

orthorhombic

Mg6ZrC crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to two equivalent Mg(3), two equivalent Mg(4), and one C(1) atom. In the second Mg site, Mg(2) is bonded in a distorted bent 120 degrees geometry to one Mg(3), one Mg(4), and two equivalent C(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and two equivalent Zr(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms. Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mg(3) and two equivalent C(1) atoms. C(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms.

Mg6ZrC crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to two equivalent Mg(3), two equivalent Mg(4), and one C(1) atom. Both Mg(1)-Mg(3) bond lengths are 2.99 Å. Both Mg(1)-Mg(4) bond lengths are 3.36 Å. The Mg(1)-C(1) bond length is 2.44 Å. In the second Mg site, Mg(2) is bonded in a distorted bent 120 degrees geometry to one Mg(3), one Mg(4), and two equivalent C(1) atoms. The Mg(2)-Mg(3) bond length is 3.21 Å. The Mg(2)-Mg(4) bond length is 2.95 Å. Both Mg(2)-C(1) bond lengths are 2.71 Å. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and two equivalent Zr(1) atoms. Both Mg(3)-Mg(4) bond lengths are 2.80 Å. Both Mg(3)-Zr(1) bond lengths are 3.03 Å. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms. Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mg(3) and two equivalent C(1) atoms. Both Zr(1)-C(1) bond lengths are 2.87 Å. C(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms.

[CIF] data_Mg6ZrC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.799 _cell_length_b 6.799 _cell_length_c 4.642 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 132.891 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6ZrC _chemical_formula_sum 'Mg6 Zr1 C1' _cell_volume 157.205 _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 0.302 0.203 0.500 1.0 Mg Mg1 1 0.797 0.698 0.500 1.0 Mg Mg2 1 0.174 0.333 0.000 1.0 Mg Mg3 1 0.667 0.826 0.000 1.0 Mg Mg4 1 0.655 0.345 0.000 1.0 Mg Mg5 1 0.210 0.790 0.000 1.0 Zr Zr6 1 0.811 0.189 0.500 1.0 C C7 1 0.386 0.614 0.500 1.0 [/CIF]

Ta3(BiS3)2

P6_3/mcm

hexagonal

Ta3(BiS3)2 crystallizes in the hexagonal P6_3/mcm space group. Ta(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted edge-sharing TaS6 pentagonal pyramids. Bi(1) is bonded in a linear geometry to two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Ta(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ta(1) and one Bi(1) atom.

Ta3(BiS3)2 crystallizes in the hexagonal P6_3/mcm space group. Ta(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted edge-sharing TaS6 pentagonal pyramids. Both Ta(1)-S(1) bond lengths are 2.46 Å. All Ta(1)-S(2) bond lengths are 2.47 Å. Bi(1) is bonded in a linear geometry to two equivalent S(2) atoms. Both Bi(1)-S(2) bond lengths are 2.82 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Ta(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ta(1) and one Bi(1) atom.

[CIF] data_Ta3(BiS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.750 _cell_length_b 5.750 _cell_length_c 17.438 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3(BiS3)2 _chemical_formula_sum 'Ta6 Bi4 S12' _cell_volume 499.348 _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 0.674 0.674 0.750 1.0 Ta Ta1 1 0.326 0.000 0.750 1.0 Ta Ta2 1 0.000 0.326 0.750 1.0 Ta Ta3 1 0.326 0.326 0.250 1.0 Ta Ta4 1 0.674 1.000 0.250 1.0 Ta Ta5 1 1.000 0.674 0.250 1.0 Bi Bi6 1 0.667 0.333 0.000 1.0 Bi Bi7 1 0.333 0.667 0.000 1.0 Bi Bi8 1 0.333 0.667 0.500 1.0 Bi Bi9 1 0.667 0.333 0.500 1.0 S S10 1 0.000 0.000 0.841 1.0 S S11 1 0.000 0.000 0.159 1.0 S S12 1 0.000 0.000 0.341 1.0 S S13 1 0.000 0.000 0.659 1.0 S S14 1 0.667 0.333 0.838 1.0 S S15 1 0.333 0.667 0.838 1.0 S S16 1 0.333 0.667 0.162 1.0 S S17 1 0.667 0.333 0.162 1.0 S S18 1 0.333 0.667 0.338 1.0 S S19 1 0.667 0.333 0.338 1.0 S S20 1 0.667 0.333 0.662 1.0 S S21 1 0.333 0.667 0.662 1.0 [/CIF]

Sr3La3Mn3RuO14

Amm2

orthorhombic

Sr3La3Mn3RuO14 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(7), two equivalent O(8), four equivalent O(5), and four equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Ru(1)O6 octahedra. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded to two equivalent O(7), two equivalent O(8), four equivalent O(5), and four equivalent O(6) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Ru(1)O6 octahedra. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(7), and four equivalent O(5) atoms to form MnO6 octahedra that share a cornercorner with one Ru(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Mn site, Mn(2) is bonded to one O(1), one O(8), and four equivalent O(5) atoms to form MnO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third Mn site, Mn(3) is bonded to one O(4), one O(8), and four equivalent O(6) atoms to form MnO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. Ru(1) is bonded to one O(3), one O(7), and four equivalent O(6) atoms to form RuO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are eight inequivalent O sites. In the first O site, O(7) is bonded to two equivalent Sr(1), two equivalent La(1), one Mn(1), and one Ru(1) atom to form distorted OSr2La2MnRu octahedra that share a cornercorner with one O(3)Sr4LaRu octahedra, a cornercorner with one O(2)SrLa4Mn octahedra, corners with four equivalent O(7)Sr2La2MnRu octahedra, corners with eight equivalent O(6)Sr3LaMnRu octahedra, corners with eight equivalent O(5)SrLa3Mn2 octahedra, edges with four equivalent O(8)Sr2La2Mn2 octahedra, faces with four equivalent O(6)Sr3LaMnRu octahedra, and faces with four equivalent O(5)SrLa3Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(8) is bonded to two equivalent Sr(1), two equivalent La(1), one Mn(2), and one Mn(3) atom to form distorted OSr2La2Mn2 octahedra that share a cornercorner with one O(4)Sr4LaMn octahedra, a cornercorner with one O(1)SrLa4Mn octahedra, corners with four equivalent O(8)Sr2La2Mn2 octahedra, corners with eight equivalent O(6)Sr3LaMnRu octahedra, corners with eight equivalent O(5)SrLa3Mn2 octahedra, edges with four equivalent O(7)Sr2La2MnRu octahedra, faces with four equivalent O(6)Sr3LaMnRu octahedra, and faces with four equivalent O(5)SrLa3Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(1) is bonded to one Sr(3), two equivalent La(2), two equivalent La(3), and one Mn(2) atom to form distorted OSrLa4Mn octahedra that share a cornercorner with one O(8)Sr2La2Mn2 octahedra, corners with four equivalent O(6)Sr3LaMnRu octahedra, corners with four equivalent O(1)SrLa4Mn octahedra, corners with eight equivalent O(5)SrLa3Mn2 octahedra, edges with two equivalent O(4)Sr4LaMn octahedra, edges with two equivalent O(3)Sr4LaRu octahedra, edges with four equivalent O(2)SrLa4Mn octahedra, and faces with four equivalent O(5)SrLa3Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fourth O site, O(2) is bonded to one Sr(2), two equivalent La(2), two equivalent La(3), and one Mn(1) atom to form distorted OSrLa4Mn octahedra that share a cornercorner with one O(7)Sr2La2MnRu octahedra, corners with four equivalent O(6)Sr3LaMnRu octahedra, corners with four equivalent O(2)SrLa4Mn octahedra, corners with eight equivalent O(5)SrLa3Mn2 octahedra, edges with two equivalent O(4)Sr4LaMn octahedra, edges with two equivalent O(3)Sr4LaRu octahedra, edges with four equivalent O(1)SrLa4Mn octahedra, and faces with four equivalent O(5)SrLa3Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the fifth O site, O(3) is bonded to two equivalent Sr(2), two equivalent Sr(3), one La(3), and one Ru(1) atom to form distorted OSr4LaRu octahedra that share a cornercorner with one O(7)Sr2La2MnRu octahedra, corners with four equivalent O(3)Sr4LaRu octahedra, corners with four equivalent O(5)SrLa3Mn2 octahedra, corners with eight equivalent O(6)Sr3LaMnRu octahedra, edges with two equivalent O(1)SrLa4Mn octahedra, edges with two equivalent O(2)SrLa4Mn octahedra, edges with four equivalent O(4)Sr4LaMn octahedra, and faces with four equivalent O(6)Sr3LaMnRu octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the sixth O site, O(4) is bonded to two equivalent Sr(2), two equivalent Sr(3), one La(2), and one Mn(3) atom to form distorted OSr4LaMn octahedra that share a cornercorner with one O(8)Sr2La2Mn2 octahedra, corners with four equivalent O(4)Sr4LaMn octahedra, corners with four equivalent O(5)SrLa3Mn2 octahedra, corners with eight equivalent O(6)Sr3LaMnRu octahedra, edges with two equivalent O(1)SrLa4Mn octahedra, edges with two equivalent O(2)SrLa4Mn octahedra, edges with four equivalent O(3)Sr4LaRu octahedra, and faces with four equivalent O(6)Sr3LaMnRu octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the seventh O site, O(5) is bonded to one Sr(1), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom to form distorted OSrLa3Mn2 octahedra that share a cornercorner with one O(4)Sr4LaMn octahedra, a cornercorner with one O(3)Sr4LaRu octahedra, corners with two equivalent O(8)Sr2La2Mn2 octahedra, corners with two equivalent O(7)Sr2La2MnRu octahedra, corners with two equivalent O(5)SrLa3Mn2 octahedra, corners with two equivalent O(1)SrLa4Mn octahedra, corners with two equivalent O(2)SrLa4Mn octahedra, corners with six equivalent O(6)Sr3LaMnRu octahedra, an edgeedge with one O(6)Sr3LaMnRu octahedra, edges with two equivalent O(5)SrLa3Mn2 octahedra, a faceface with one O(8)Sr2La2Mn2 octahedra, a faceface with one O(7)Sr2La2MnRu octahedra, a faceface with one O(1)SrLa4Mn octahedra, a faceface with one O(2)SrLa4Mn octahedra, and faces with four equivalent O(5)SrLa3Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-63°. In the eighth O site, O(6) is bonded to one Sr(1), one Sr(2), one Sr(3), one La(1), one Mn(3), and one Ru(1) atom to form distorted OSr3LaMnRu octahedra that share a cornercorner with one O(1)SrLa4Mn octahedra, a cornercorner with one O(2)SrLa4Mn octahedra, corners with two equivalent O(8)Sr2La2Mn2 octahedra, corners with two equivalent O(7)Sr2La2MnRu octahedra, corners with two equivalent O(6)Sr3LaMnRu octahedra, corners with two equivalent O(4)Sr4LaMn octahedra, corners with two equivalent O(3)Sr4LaRu octahedra, corners with six equivalent O(5)SrLa3Mn2 octahedra, an edgeedge with one O(5)SrLa3Mn2 octahedra, edges with two equivalent O(6)Sr3LaMnRu octahedra, a faceface with one O(8)Sr2La2Mn2 octahedra, a faceface with one O(7)Sr2La2MnRu octahedra, a faceface with one O(4)Sr4LaMn octahedra, a faceface with one O(3)Sr4LaRu octahedra, and faces with four equivalent O(6)Sr3LaMnRu octahedra. The corner-sharing octahedral tilt angles range from 3-61°.

Sr3La3Mn3RuO14 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(7), two equivalent O(8), four equivalent O(5), and four equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Ru(1)O6 octahedra. Both Sr(1)-O(7) bond lengths are 2.80 Å. Both Sr(1)-O(8) bond lengths are 2.80 Å. All Sr(1)-O(5) bond lengths are 2.88 Å. All Sr(1)-O(6) bond lengths are 2.79 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. The Sr(2)-O(2) bond length is 2.39 Å. Both Sr(2)-O(3) bond lengths are 2.83 Å. Both Sr(2)-O(4) bond lengths are 2.84 Å. All Sr(2)-O(6) bond lengths are 2.72 Å. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. The Sr(3)-O(1) bond length is 2.43 Å. Both Sr(3)-O(3) bond lengths are 2.83 Å. Both Sr(3)-O(4) bond lengths are 2.84 Å. All Sr(3)-O(6) bond lengths are 2.67 Å. There are three inequivalent La sites. In the first La site, La(1) is bonded to two equivalent O(7), two equivalent O(8), four equivalent O(5), and four equivalent O(6) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Ru(1)O6 octahedra. Both La(1)-O(7) bond lengths are 2.80 Å. Both La(1)-O(8) bond lengths are 2.80 Å. All La(1)-O(5) bond lengths are 2.87 Å. All La(1)-O(6) bond lengths are 2.71 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. The La(2)-O(4) bond length is 2.30 Å. Both La(2)-O(1) bond lengths are 2.82 Å. Both La(2)-O(2) bond lengths are 2.82 Å. All La(2)-O(5) bond lengths are 2.60 Å. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. The La(3)-O(3) bond length is 2.40 Å. Both La(3)-O(1) bond lengths are 2.82 Å. Both La(3)-O(2) bond lengths are 2.83 Å. All La(3)-O(5) bond lengths are 2.60 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(7), and four equivalent O(5) atoms to form MnO6 octahedra that share a cornercorner with one Ru(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. The Mn(1)-O(2) bond length is 2.13 Å. The Mn(1)-O(7) bond length is 2.07 Å. All Mn(1)-O(5) bond lengths are 2.00 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(8), and four equivalent O(5) atoms to form MnO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. The Mn(2)-O(1) bond length is 2.08 Å. The Mn(2)-O(8) bond length is 1.93 Å. All Mn(2)-O(5) bond lengths are 1.96 Å. In the third Mn site, Mn(3) is bonded to one O(4), one O(8), and four equivalent O(6) atoms to form MnO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Mn(3)-O(4) bond length is 2.14 Å. The Mn(3)-O(8) bond length is 2.14 Å. All Mn(3)-O(6) bond lengths are 2.02 Å. Ru(1) is bonded to one O(3), one O(7), and four equivalent O(6) atoms to form RuO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Ru(1)-O(3) bond length is 2.09 Å. The Ru(1)-O(7) bond length is 2.02 Å. All Ru(1)-O(6) bond lengths are 1.95 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded to two equivalent Sr(1), two equivalent La(1), one Mn(1), and one Ru(1) atom to form distorted OSr2La2MnRu octahedra that share a cornercorner with one O(3)Sr4LaRu octahedra, a cornercorner with one O(2)SrLa4Mn octahedra, corners with four equivalent O(7)Sr2La2MnRu octahedra, corners with eight equivalent O(6)Sr3LaMnRu octahedra, corners with eight equivalent O(5)SrLa3Mn2 octahedra, edges with four equivalent O(8)Sr2La2Mn2 octahedra, faces with four equivalent O(6)Sr3LaMnRu octahedra, and faces with four equivalent O(5)SrLa3Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(8) is bonded to two equivalent Sr(1), two equivalent La(1), one Mn(2), and one Mn(3) atom to form distorted OSr2La2Mn2 octahedra that share a cornercorner with one O(4)Sr4LaMn octahedra, a cornercorner with one O(1)SrLa4Mn octahedra, corners with four equivalent O(8)Sr2La2Mn2 octahedra, corners with eight equivalent O(6)Sr3LaMnRu octahedra, corners with eight equivalent O(5)SrLa3Mn2 octahedra, edges with four equivalent O(7)Sr2La2MnRu octahedra, faces with four equivalent O(6)Sr3LaMnRu octahedra, and faces with four equivalent O(5)SrLa3Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(1) is bonded to one Sr(3), two equivalent La(2), two equivalent La(3), and one Mn(2) atom to form distorted OSrLa4Mn octahedra that share a cornercorner with one O(8)Sr2La2Mn2 octahedra, corners with four equivalent O(6)Sr3LaMnRu octahedra, corners with four equivalent O(1)SrLa4Mn octahedra, corners with eight equivalent O(5)SrLa3Mn2 octahedra, edges with two equivalent O(4)Sr4LaMn octahedra, edges with two equivalent O(3)Sr4LaRu octahedra, edges with four equivalent O(2)SrLa4Mn octahedra, and faces with four equivalent O(5)SrLa3Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fourth O site, O(2) is bonded to one Sr(2), two equivalent La(2), two equivalent La(3), and one Mn(1) atom to form distorted OSrLa4Mn octahedra that share a cornercorner with one O(7)Sr2La2MnRu octahedra, corners with four equivalent O(6)Sr3LaMnRu octahedra, corners with four equivalent O(2)SrLa4Mn octahedra, corners with eight equivalent O(5)SrLa3Mn2 octahedra, edges with two equivalent O(4)Sr4LaMn octahedra, edges with two equivalent O(3)Sr4LaRu octahedra, edges with four equivalent O(1)SrLa4Mn octahedra, and faces with four equivalent O(5)SrLa3Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the fifth O site, O(3) is bonded to two equivalent Sr(2), two equivalent Sr(3), one La(3), and one Ru(1) atom to form distorted OSr4LaRu octahedra that share a cornercorner with one O(7)Sr2La2MnRu octahedra, corners with four equivalent O(3)Sr4LaRu octahedra, corners with four equivalent O(5)SrLa3Mn2 octahedra, corners with eight equivalent O(6)Sr3LaMnRu octahedra, edges with two equivalent O(1)SrLa4Mn octahedra, edges with two equivalent O(2)SrLa4Mn octahedra, edges with four equivalent O(4)Sr4LaMn octahedra, and faces with four equivalent O(6)Sr3LaMnRu octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the sixth O site, O(4) is bonded to two equivalent Sr(2), two equivalent Sr(3), one La(2), and one Mn(3) atom to form distorted OSr4LaMn octahedra that share a cornercorner with one O(8)Sr2La2Mn2 octahedra, corners with four equivalent O(4)Sr4LaMn octahedra, corners with four equivalent O(5)SrLa3Mn2 octahedra, corners with eight equivalent O(6)Sr3LaMnRu octahedra, edges with two equivalent O(1)SrLa4Mn octahedra, edges with two equivalent O(2)SrLa4Mn octahedra, edges with four equivalent O(3)Sr4LaRu octahedra, and faces with four equivalent O(6)Sr3LaMnRu octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the seventh O site, O(5) is bonded to one Sr(1), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom to form distorted OSrLa3Mn2 octahedra that share a cornercorner with one O(4)Sr4LaMn octahedra, a cornercorner with one O(3)Sr4LaRu octahedra, corners with two equivalent O(8)Sr2La2Mn2 octahedra, corners with two equivalent O(7)Sr2La2MnRu octahedra, corners with two equivalent O(5)SrLa3Mn2 octahedra, corners with two equivalent O(1)SrLa4Mn octahedra, corners with two equivalent O(2)SrLa4Mn octahedra, corners with six equivalent O(6)Sr3LaMnRu octahedra, an edgeedge with one O(6)Sr3LaMnRu octahedra, edges with two equivalent O(5)SrLa3Mn2 octahedra, a faceface with one O(8)Sr2La2Mn2 octahedra, a faceface with one O(7)Sr2La2MnRu octahedra, a faceface with one O(1)SrLa4Mn octahedra, a faceface with one O(2)SrLa4Mn octahedra, and faces with four equivalent O(5)SrLa3Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-63°. In the eighth O site, O(6) is bonded to one Sr(1), one Sr(2), one Sr(3), one La(1), one Mn(3), and one Ru(1) atom to form distorted OSr3LaMnRu octahedra that share a cornercorner with one O(1)SrLa4Mn octahedra, a cornercorner with one O(2)SrLa4Mn octahedra, corners with two equivalent O(8)Sr2La2Mn2 octahedra, corners with two equivalent O(7)Sr2La2MnRu octahedra, corners with two equivalent O(6)Sr3LaMnRu octahedra, corners with two equivalent O(4)Sr4LaMn octahedra, corners with two equivalent O(3)Sr4LaRu octahedra, corners with six equivalent O(5)SrLa3Mn2 octahedra, an edgeedge with one O(5)SrLa3Mn2 octahedra, edges with two equivalent O(6)Sr3LaMnRu octahedra, a faceface with one O(8)Sr2La2Mn2 octahedra, a faceface with one O(7)Sr2La2MnRu octahedra, a faceface with one O(4)Sr4LaMn octahedra, a faceface with one O(3)Sr4LaRu octahedra, and faces with four equivalent O(6)Sr3LaMnRu octahedra. The corner-sharing octahedral tilt angles range from 3-61°.

[CIF] data_Sr3La3Mn3RuO14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.605 _cell_length_b 5.597 _cell_length_c 10.658 _cell_angle_alpha 90.000 _cell_angle_beta 74.757 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3La3Mn3RuO14 _chemical_formula_sum 'Sr3 La3 Mn3 Ru1 O14' _cell_volume 322.571 _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 0.999 0.500 0.002 1.0 Sr Sr1 1 0.818 0.500 0.365 1.0 Sr Sr2 1 0.316 0.000 0.368 1.0 La La3 1 0.498 0.000 0.005 1.0 La La4 1 0.683 0.000 0.634 1.0 La La5 1 0.181 0.500 0.639 1.0 Mn Mn6 1 0.598 0.500 0.805 1.0 Mn Mn7 1 0.097 0.000 0.806 1.0 Mn Mn8 1 0.899 0.000 0.203 1.0 Ru Ru9 1 0.399 0.500 0.202 1.0 O O10 1 0.198 0.000 0.604 1.0 O O11 1 0.701 0.500 0.597 1.0 O O12 1 0.297 0.500 0.406 1.0 O O13 1 0.795 0.000 0.411 1.0 O O14 1 0.350 0.245 0.800 1.0 O O15 1 0.850 0.755 0.800 1.0 O O16 1 0.850 0.245 0.800 1.0 O O17 1 0.350 0.755 0.800 1.0 O O18 1 0.165 0.248 0.188 1.0 O O19 1 0.646 0.752 0.188 1.0 O O20 1 0.646 0.248 0.188 1.0 O O21 1 0.165 0.752 0.188 1.0 O O22 1 0.497 0.500 0.006 1.0 O O23 1 0.003 0.000 0.994 1.0 [/CIF]

Na3AsO4

Pmn2_1

orthorhombic

Na3AsO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form NaO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra and corners with eight equivalent Na(2)O4 tetrahedra. In the second Na site, Na(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form NaO4 tetrahedra that share corners with four equivalent Na(1)O4 tetrahedra, corners with four equivalent Na(2)O4 tetrahedra, and corners with four equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AsO4 tetrahedra that share corners with four equivalent Na(1)O4 tetrahedra and corners with eight equivalent Na(2)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), two equivalent Na(2), and one As(1) atom to form distorted corner-sharing ONa3As trigonal pyramids. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), and one As(1) atom to form corner-sharing ONa3As tetrahedra. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), and one As(1) atom to form distorted corner-sharing ONa3As tetrahedra.

Na3AsO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form NaO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra and corners with eight equivalent Na(2)O4 tetrahedra. The Na(1)-O(1) bond length is 2.32 Å. The Na(1)-O(2) bond length is 2.26 Å. Both Na(1)-O(3) bond lengths are 2.35 Å. In the second Na site, Na(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form NaO4 tetrahedra that share corners with four equivalent Na(1)O4 tetrahedra, corners with four equivalent Na(2)O4 tetrahedra, and corners with four equivalent As(1)O4 tetrahedra. The Na(2)-O(1) bond length is 2.27 Å. The Na(2)-O(2) bond length is 2.22 Å. There is one shorter (2.28 Å) and one longer (2.29 Å) Na(2)-O(3) bond length. As(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AsO4 tetrahedra that share corners with four equivalent Na(1)O4 tetrahedra and corners with eight equivalent Na(2)O4 tetrahedra. The As(1)-O(1) bond length is 1.70 Å. The As(1)-O(2) bond length is 1.70 Å. Both As(1)-O(3) bond lengths are 1.71 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), two equivalent Na(2), and one As(1) atom to form distorted corner-sharing ONa3As trigonal pyramids. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), and one As(1) atom to form corner-sharing ONa3As tetrahedra. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), and one As(1) atom to form distorted corner-sharing ONa3As tetrahedra.

[CIF] data_Na3AsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.006 _cell_length_b 6.037 _cell_length_c 5.501 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3AsO4 _chemical_formula_sum 'Na6 As2 O8' _cell_volume 232.661 _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 0.000 0.153 0.490 1.0 Na Na1 1 0.245 0.326 0.992 1.0 Na Na2 1 0.255 0.674 0.492 1.0 Na Na3 1 0.500 0.847 0.990 1.0 Na Na4 1 0.745 0.674 0.492 1.0 Na Na5 1 0.755 0.326 0.992 1.0 As As6 1 0.000 0.823 0.003 1.0 As As7 1 0.500 0.177 0.503 1.0 O O8 1 0.000 0.092 0.907 1.0 O O9 1 0.000 0.817 0.312 1.0 O O10 1 0.300 0.309 0.402 1.0 O O11 1 0.200 0.691 0.902 1.0 O O12 1 0.500 0.183 0.812 1.0 O O13 1 0.500 0.908 0.407 1.0 O O14 1 0.800 0.691 0.902 1.0 O O15 1 0.700 0.309 0.402 1.0 [/CIF]

Mg2WIn3S8

P1

triclinic

Mg2WIn3S8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(5), one S(6), and one S(8) atom to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, corners with three equivalent In(2)S6 octahedra, and corners with three equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. In the second Mg site, Mg(2) is bonded to one S(2), one S(3), one S(4), and one S(7) atom to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, corners with three equivalent In(2)S6 octahedra, and corners with three equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. W(1) is bonded to one S(1), one S(2), one S(4), one S(6), one S(7), and one S(8) atom to form WS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. There are three inequivalent In sites. In the first In site, In(1) is bonded to one S(2), one S(3), one S(4), one S(5), one S(6), and one S(8) atom to form InS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. In the second In site, In(2) is bonded to one S(1), one S(3), one S(4), one S(5), one S(6), and one S(7) atom to form InS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. In the third In site, In(3) is bonded to one S(1), one S(2), one S(3), one S(5), one S(7), and one S(8) atom to form InS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(2)S6 octahedra. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one W(1), one In(2), and one In(3) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), one In(1), and one In(3) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one In(1), one In(2), and one In(3) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), one In(1), and one In(2) atom. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one In(1), one In(2), and one In(3) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one W(1), one In(1), and one In(2) atom. In the seventh S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), one In(2), and one In(3) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one W(1), one In(1), and one In(3) atom.

Mg2WIn3S8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(5), one S(6), and one S(8) atom to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, corners with three equivalent In(2)S6 octahedra, and corners with three equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. The Mg(1)-S(1) bond length is 2.46 Å. The Mg(1)-S(5) bond length is 2.44 Å. The Mg(1)-S(6) bond length is 2.46 Å. The Mg(1)-S(8) bond length is 2.46 Å. In the second Mg site, Mg(2) is bonded to one S(2), one S(3), one S(4), and one S(7) atom to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, corners with three equivalent In(2)S6 octahedra, and corners with three equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. The Mg(2)-S(2) bond length is 2.46 Å. The Mg(2)-S(3) bond length is 2.44 Å. The Mg(2)-S(4) bond length is 2.47 Å. The Mg(2)-S(7) bond length is 2.47 Å. W(1) is bonded to one S(1), one S(2), one S(4), one S(6), one S(7), and one S(8) atom to form WS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. The W(1)-S(1) bond length is 2.48 Å. The W(1)-S(2) bond length is 2.49 Å. The W(1)-S(4) bond length is 2.47 Å. The W(1)-S(6) bond length is 2.48 Å. The W(1)-S(7) bond length is 2.48 Å. The W(1)-S(8) bond length is 2.48 Å. There are three inequivalent In sites. In the first In site, In(1) is bonded to one S(2), one S(3), one S(4), one S(5), one S(6), and one S(8) atom to form InS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. The In(1)-S(2) bond length is 2.63 Å. The In(1)-S(3) bond length is 2.60 Å. The In(1)-S(4) bond length is 2.64 Å. The In(1)-S(5) bond length is 2.59 Å. The In(1)-S(6) bond length is 2.63 Å. The In(1)-S(8) bond length is 2.62 Å. In the second In site, In(2) is bonded to one S(1), one S(3), one S(4), one S(5), one S(6), and one S(7) atom to form InS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. The In(2)-S(1) bond length is 2.63 Å. The In(2)-S(3) bond length is 2.60 Å. The In(2)-S(4) bond length is 2.63 Å. The In(2)-S(5) bond length is 2.60 Å. The In(2)-S(6) bond length is 2.63 Å. The In(2)-S(7) bond length is 2.63 Å. In the third In site, In(3) is bonded to one S(1), one S(2), one S(3), one S(5), one S(7), and one S(8) atom to form InS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(2)S6 octahedra. The In(3)-S(1) bond length is 2.64 Å. The In(3)-S(2) bond length is 2.63 Å. The In(3)-S(3) bond length is 2.59 Å. The In(3)-S(5) bond length is 2.59 Å. The In(3)-S(7) bond length is 2.64 Å. The In(3)-S(8) bond length is 2.62 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one W(1), one In(2), and one In(3) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), one In(1), and one In(3) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one In(1), one In(2), and one In(3) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), one In(1), and one In(2) atom. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one In(1), one In(2), and one In(3) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one W(1), one In(1), and one In(2) atom. In the seventh S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), one In(2), and one In(3) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one W(1), one In(1), and one In(3) atom.

[CIF] data_Mg2In3WS8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.492 _cell_length_b 7.592 _cell_length_c 7.498 _cell_angle_alpha 60.257 _cell_angle_beta 59.924 _cell_angle_gamma 60.411 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2In3WS8 _chemical_formula_sum 'Mg2 In3 W1 S8' _cell_volume 302.923 _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 0.874 0.878 0.874 1.0 Mg Mg1 1 0.126 0.122 0.126 1.0 In In2 1 0.500 0.500 0.500 1.0 In In3 1 0.501 0.500 0.999 1.0 In In4 1 0.999 0.500 0.500 1.0 W W5 1 0.501 1.000 0.500 1.0 S S6 1 0.732 0.760 0.733 1.0 S S7 1 0.268 0.241 0.724 1.0 S S8 1 0.256 0.731 0.256 1.0 S S9 1 0.724 0.240 0.268 1.0 S S10 1 0.744 0.269 0.743 1.0 S S11 1 0.276 0.760 0.732 1.0 S S12 1 0.268 0.240 0.268 1.0 S S13 1 0.732 0.759 0.276 1.0 [/CIF]

ZnS

R3m

trigonal

ZnS is Zincblende, Sphalerite-like structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1,2,4,6,7,8,9,13,14,15,17,18) is bonded to four equivalent S(1,2,3,4,6,7,8,9,12,13,14,15,17,18) atoms to form corner-sharing ZnS4 tetrahedra. In the second Zn site, Zn(3,5,10,11,12) is bonded to four equivalent S(1,2,3,4,6,7,8,9,12,13,14,15,17,18) atoms to form corner-sharing ZnS4 tetrahedra. In the third Zn site, Zn(16) is bonded to one S(5,11,16) and three equivalent S(1,2,3,4,6,7,8,9,12,13,14,15,17,18) atoms to form corner-sharing ZnS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1,2,3,4,6,7,8,9,12,13,14,15,17,18) is bonded to four equivalent Zn(1,2,4,6,7,8,9,13,14,15,17,18) atoms to form corner-sharing SZn4 tetrahedra. In the second S site, S(5,11,16) is bonded to four equivalent Zn(3,5,10,11,12) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(10) is bonded to one Zn(3,5,10,11,12) and three equivalent Zn(1,2,4,6,7,8,9,13,14,15,17,18) atoms to form corner-sharing SZn4 tetrahedra.

ZnS is Zincblende, Sphalerite-like structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1,2,4,6,7,8,9,13,14,15,17,18) is bonded to four equivalent S(1,2,3,4,6,7,8,9,12,13,14,15,17,18) atoms to form corner-sharing ZnS4 tetrahedra. There is one shorter (2.35 Å) and three longer (2.37 Å) Zn(1,2,4,6,7,8,9,13,14,15,17,18)-S(1,2,3,4,6,7,8,9,12,13,14,15,17,18) bond lengths. In the second Zn site, Zn(3,5,10,11,12) is bonded to four equivalent S(1,2,3,4,6,7,8,9,12,13,14,15,17,18) atoms to form corner-sharing ZnS4 tetrahedra. There is one shorter (2.35 Å) and three longer (2.37 Å) Zn(3,5,10,11,12)-S(1,2,3,4,6,7,8,9,12,13,14,15,17,18) bond lengths. In the third Zn site, Zn(16) is bonded to one S(5,11,16) and three equivalent S(1,2,3,4,6,7,8,9,12,13,14,15,17,18) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(16)-S(5,11,16) bond length is 2.34 Å. All Zn(16)-S(1,2,3,4,6,7,8,9,12,13,14,15,17,18) bond lengths are 2.37 Å. There are three inequivalent S sites. In the first S site, S(1,2,3,4,6,7,8,9,12,13,14,15,17,18) is bonded to four equivalent Zn(1,2,4,6,7,8,9,13,14,15,17,18) atoms to form corner-sharing SZn4 tetrahedra. In the second S site, S(5,11,16) is bonded to four equivalent Zn(3,5,10,11,12) atoms to form corner-sharing SZn4 tetrahedra. There is one shorter (2.34 Å) and three longer (2.37 Å) S(5,11,16)-Zn(3,5,10,11,12) bond lengths. In the third S site, S(10) is bonded to one Zn(3,5,10,11,12) and three equivalent Zn(1,2,4,6,7,8,9,13,14,15,17,18) atoms to form corner-sharing SZn4 tetrahedra. The S(10)-Zn(3,5,10,11,12) bond length is 2.35 Å. All S(10)-Zn(1,2,4,6,7,8,9,13,14,15,17,18) bond lengths are 2.37 Å.

[CIF] data_ZnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.874 _cell_length_b 3.874 _cell_length_c 56.390 _cell_angle_alpha 88.031 _cell_angle_beta 88.031 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnS _chemical_formula_sum 'Zn18 S18' _cell_volume 732.338 _cell_formula_units_Z 18 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 Zn Zn0 1 1.000 1.000 0.000 1.0 Zn Zn1 1 0.944 0.944 0.167 1.0 Zn Zn2 1 0.889 0.889 0.333 1.0 Zn Zn3 1 0.833 0.833 0.500 1.0 Zn Zn4 1 0.759 0.759 0.722 1.0 Zn Zn5 1 0.722 0.722 0.833 1.0 Zn Zn6 1 0.648 0.648 0.056 1.0 Zn Zn7 1 0.593 0.593 0.222 1.0 Zn Zn8 1 0.519 0.519 0.444 1.0 Zn Zn9 1 0.463 0.463 0.611 1.0 Zn Zn10 1 0.407 0.407 0.778 1.0 Zn Zn11 1 0.352 0.352 0.944 1.0 Zn Zn12 1 0.296 0.296 0.111 1.0 Zn Zn13 1 0.241 0.241 0.278 1.0 Zn Zn14 1 0.204 0.204 0.389 1.0 Zn Zn15 1 0.148 0.148 0.556 1.0 Zn Zn16 1 0.111 0.111 0.667 1.0 Zn Zn17 1 0.037 0.037 0.889 1.0 S S18 1 0.986 0.986 0.042 1.0 S S19 1 0.931 0.931 0.208 1.0 S S20 1 0.875 0.875 0.375 1.0 S S21 1 0.819 0.819 0.542 1.0 S S22 1 0.745 0.745 0.764 1.0 S S23 1 0.708 0.708 0.875 1.0 S S24 1 0.634 0.634 0.097 1.0 S S25 1 0.579 0.579 0.264 1.0 S S26 1 0.505 0.505 0.486 1.0 S S27 1 0.449 0.449 0.653 1.0 S S28 1 0.394 0.394 0.819 1.0 S S29 1 0.338 0.338 0.986 1.0 S S30 1 0.282 0.282 0.153 1.0 S S31 1 0.227 0.227 0.319 1.0 S S32 1 0.190 0.190 0.431 1.0 S S33 1 0.134 0.134 0.597 1.0 S S34 1 0.097 0.097 0.708 1.0 S S35 1 0.023 0.023 0.930 1.0 [/CIF]

YbV4O8

P-1

triclinic

YbV4O8 crystallizes in the triclinic P-1 space group. Yb(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(7), and one O(8) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form corner-sharing VO4 trigonal pyramids. In the second V site, V(2) is bonded to one O(2), one O(4), one O(7), and two equivalent O(6) atoms to form VO5 trigonal bipyramids that share corners with two equivalent V(4)O4 tetrahedra and an edgeedge with one V(2)O5 trigonal bipyramid. In the third V site, V(3) is bonded in a 4-coordinate geometry to one O(4), one O(8), and two equivalent O(5) atoms. In the fourth V site, V(4) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent V(2)O5 trigonal bipyramids and corners with two equivalent V(1)O4 trigonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Yb(1), one V(1), and one V(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one V(2) and one V(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Yb(1), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Yb(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one V(1) and two equivalent V(3) atoms. In the sixth O site, O(6) is bonded in a water-like geometry to two equivalent V(2) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Yb(1), one V(2), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Yb(1), one V(1), and one V(3) atom.

YbV4O8 crystallizes in the triclinic P-1 space group. Yb(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(7), and one O(8) atom. The Yb(1)-O(1) bond length is 2.32 Å. The Yb(1)-O(3) bond length is 2.28 Å. The Yb(1)-O(4) bond length is 2.32 Å. The Yb(1)-O(7) bond length is 2.30 Å. The Yb(1)-O(8) bond length is 2.27 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form corner-sharing VO4 trigonal pyramids. The V(1)-O(1) bond length is 1.95 Å. The V(1)-O(3) bond length is 1.92 Å. The V(1)-O(5) bond length is 1.90 Å. The V(1)-O(8) bond length is 1.94 Å. In the second V site, V(2) is bonded to one O(2), one O(4), one O(7), and two equivalent O(6) atoms to form VO5 trigonal bipyramids that share corners with two equivalent V(4)O4 tetrahedra and an edgeedge with one V(2)O5 trigonal bipyramid. The V(2)-O(2) bond length is 1.91 Å. The V(2)-O(4) bond length is 1.88 Å. The V(2)-O(7) bond length is 2.03 Å. There is one shorter (1.76 Å) and one longer (2.01 Å) V(2)-O(6) bond length. In the third V site, V(3) is bonded in a 4-coordinate geometry to one O(4), one O(8), and two equivalent O(5) atoms. The V(3)-O(4) bond length is 1.88 Å. The V(3)-O(8) bond length is 1.91 Å. There is one shorter (1.94 Å) and one longer (2.07 Å) V(3)-O(5) bond length. In the fourth V site, V(4) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent V(2)O5 trigonal bipyramids and corners with two equivalent V(1)O4 trigonal pyramids. The V(4)-O(1) bond length is 1.82 Å. The V(4)-O(2) bond length is 1.83 Å. The V(4)-O(3) bond length is 1.89 Å. The V(4)-O(7) bond length is 1.78 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Yb(1), one V(1), and one V(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one V(2) and one V(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Yb(1), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Yb(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one V(1) and two equivalent V(3) atoms. In the sixth O site, O(6) is bonded in a water-like geometry to two equivalent V(2) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Yb(1), one V(2), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Yb(1), one V(1), and one V(3) atom.

[CIF] data_YbV4O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.627 _cell_length_b 8.643 _cell_length_c 9.220 _cell_angle_alpha 74.721 _cell_angle_beta 120.943 _cell_angle_gamma 106.019 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbV4O8 _chemical_formula_sum 'Yb2 V8 O16' _cell_volume 430.577 _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 0.270 0.755 0.148 1.0 Yb Yb1 1 0.730 0.245 0.852 1.0 V V2 1 0.183 0.508 0.854 1.0 V V3 1 0.217 0.041 0.649 1.0 V V4 1 0.182 0.429 0.493 1.0 V V5 1 0.357 0.161 0.024 1.0 V V6 1 0.643 0.839 0.976 1.0 V V7 1 0.818 0.571 0.507 1.0 V V8 1 0.783 0.959 0.351 1.0 V V9 1 0.817 0.492 0.146 1.0 O O10 1 0.144 0.288 0.971 1.0 O O11 1 0.215 0.030 0.858 1.0 O O12 1 0.386 0.682 0.985 1.0 O O13 1 0.359 0.258 0.613 1.0 O O14 1 0.175 0.552 0.638 1.0 O O15 1 0.107 0.896 0.512 1.0 O O16 1 0.449 0.014 0.213 1.0 O O17 1 0.162 0.507 0.273 1.0 O O18 1 0.838 0.493 0.727 1.0 O O19 1 0.551 0.986 0.787 1.0 O O20 1 0.893 0.104 0.488 1.0 O O21 1 0.825 0.448 0.362 1.0 O O22 1 0.641 0.742 0.387 1.0 O O23 1 0.614 0.318 0.015 1.0 O O24 1 0.785 0.970 0.142 1.0 O O25 1 0.856 0.712 0.029 1.0 [/CIF]

LiV3O8

Pm

monoclinic

LiV3O8 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(5), two equivalent O(11), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(9), and two equivalent O(15) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), and two equivalent O(1) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(14), one O(5), one O(6), and two equivalent O(3) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(10), one O(16), one O(2), one O(9), and two equivalent O(7) atoms. In the fourth V site, V(4) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(7), one O(8), and two equivalent O(10) atoms. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(3), and two equivalent O(14) atoms. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(13), one O(15), one O(5), one O(7), and two equivalent O(16) atoms. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(4) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(5) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a single-bond geometry to one V(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one V(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one V(4), one V(6), and two equivalent V(3) atoms. In the eighth O site, O(8) is bonded in a single-bond geometry to one V(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one V(3) atom. In the tenth O site, O(10) is bonded to one V(1), one V(3), and two equivalent V(4) atoms to form distorted OV4 trigonal pyramids that share corners with two equivalent O(15)Li2V2 tetrahedra and corners with two equivalent O(10)V4 trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(5) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one V(1) and one V(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one V(6) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(5) atoms. In the fifteenth O site, O(15) is bonded to two equivalent Li(2), one V(4), and one V(6) atom to form OLi2V2 tetrahedra that share corners with two equivalent O(15)Li2V2 tetrahedra and corners with two equivalent O(10)V4 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one V(3) and two equivalent V(6) atoms.

LiV3O8 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(5), two equivalent O(11), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. The Li(1)-O(13) bond length is 2.14 Å. The Li(1)-O(5) bond length is 2.10 Å. Both Li(1)-O(11) bond lengths are 2.30 Å. Both Li(1)-O(9) bond lengths are 2.42 Å. In the second Li site, Li(2) is bonded to one O(2), one O(9), and two equivalent O(15) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. The Li(2)-O(2) bond length is 2.00 Å. The Li(2)-O(9) bond length is 2.20 Å. Both Li(2)-O(15) bond lengths are 2.05 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), and two equivalent O(1) atoms. The V(1)-O(10) bond length is 2.37 Å. The V(1)-O(12) bond length is 1.90 Å. The V(1)-O(2) bond length is 2.04 Å. The V(1)-O(4) bond length is 1.61 Å. Both V(1)-O(1) bond lengths are 1.91 Å. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(14), one O(5), one O(6), and two equivalent O(3) atoms. The V(2)-O(14) bond length is 2.02 Å. The V(2)-O(5) bond length is 1.83 Å. The V(2)-O(6) bond length is 1.60 Å. Both V(2)-O(3) bond lengths are 1.92 Å. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(10), one O(16), one O(2), one O(9), and two equivalent O(7) atoms. The V(3)-O(10) bond length is 2.34 Å. The V(3)-O(16) bond length is 2.16 Å. The V(3)-O(2) bond length is 1.75 Å. The V(3)-O(9) bond length is 1.67 Å. Both V(3)-O(7) bond lengths are 1.90 Å. In the fourth V site, V(4) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(7), one O(8), and two equivalent O(10) atoms. The V(4)-O(1) bond length is 2.10 Å. The V(4)-O(15) bond length is 1.86 Å. The V(4)-O(7) bond length is 2.46 Å. The V(4)-O(8) bond length is 1.60 Å. Both V(4)-O(10) bond lengths are 1.90 Å. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(3), and two equivalent O(14) atoms. The V(5)-O(11) bond length is 1.65 Å. The V(5)-O(12) bond length is 1.77 Å. The V(5)-O(3) bond length is 2.01 Å. Both V(5)-O(14) bond lengths are 1.92 Å. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(13), one O(15), one O(5), one O(7), and two equivalent O(16) atoms. The V(6)-O(13) bond length is 1.64 Å. The V(6)-O(15) bond length is 2.00 Å. The V(6)-O(5) bond length is 1.92 Å. The V(6)-O(7) bond length is 2.25 Å. Both V(6)-O(16) bond lengths are 1.89 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(4) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(5) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a single-bond geometry to one V(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one V(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one V(4), one V(6), and two equivalent V(3) atoms. In the eighth O site, O(8) is bonded in a single-bond geometry to one V(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one V(3) atom. In the tenth O site, O(10) is bonded to one V(1), one V(3), and two equivalent V(4) atoms to form distorted OV4 trigonal pyramids that share corners with two equivalent O(15)Li2V2 tetrahedra and corners with two equivalent O(10)V4 trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(5) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one V(1) and one V(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one V(6) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(5) atoms. In the fifteenth O site, O(15) is bonded to two equivalent Li(2), one V(4), and one V(6) atom to form OLi2V2 tetrahedra that share corners with two equivalent O(15)Li2V2 tetrahedra and corners with two equivalent O(10)V4 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one V(3) and two equivalent V(6) atoms.

[CIF] data_LiV3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.645 _cell_length_b 6.836 _cell_length_c 12.015 _cell_angle_alpha 75.622 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV3O8 _chemical_formula_sum 'Li2 V6 O16' _cell_volume 290.007 _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 0.180 0.320 1.0 Li Li1 1 0.500 0.529 0.051 1.0 V V2 1 0.500 0.266 0.798 1.0 V V3 1 0.000 0.692 0.465 1.0 V V4 1 0.500 0.120 0.077 1.0 V V5 1 0.000 0.878 0.917 1.0 V V6 1 0.500 0.309 0.536 1.0 V V7 1 0.000 0.738 0.200 1.0 O O8 1 0.000 0.184 0.827 1.0 O O9 1 0.500 0.325 0.956 1.0 O O10 1 0.500 0.606 0.460 1.0 O O11 1 0.500 0.497 0.724 1.0 O O12 1 0.000 0.871 0.324 1.0 O O13 1 0.000 0.827 0.556 1.0 O O14 1 0.000 0.044 0.076 1.0 O O15 1 0.000 0.762 0.816 1.0 O O16 1 0.500 0.241 0.182 1.0 O O17 1 0.500 0.946 0.933 1.0 O O18 1 0.500 0.179 0.437 1.0 O O19 1 0.500 0.140 0.674 1.0 O O20 1 0.000 0.503 0.276 1.0 O O21 1 0.000 0.393 0.540 1.0 O O22 1 0.000 0.667 0.049 1.0 O O23 1 0.500 0.808 0.173 1.0 [/CIF]

LiFeO2

I4_1/amd

tetragonal

LiFeO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

LiFeO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are four shorter (2.07 Å) and two longer (2.34 Å) Li(1)-O(1,1) bond lengths. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two shorter (2.04 Å) and four longer (2.07 Å) Fe(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There is one shorter (2.04 Å) and two longer (2.07 Å) O(1)-Fe(1) bond lengths.

[CIF] data_LiFeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.259 _cell_length_b 5.259 _cell_length_c 5.259 _cell_angle_alpha 133.848 _cell_angle_beta 133.848 _cell_angle_gamma 67.326 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeO2 _chemical_formula_sum 'Li2 Fe2 O4' _cell_volume 74.388 _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 0.500 0.500 0.000 1.0 Li Li1 1 0.250 0.750 0.500 1.0 Fe Fe2 1 0.750 0.250 0.500 1.0 Fe Fe3 1 0.000 0.000 0.000 1.0 O O4 1 0.768 0.768 0.000 1.0 O O5 1 0.518 0.018 0.500 1.0 O O6 1 0.982 0.482 0.500 1.0 O O7 1 0.232 0.232 0.000 1.0 [/CIF]

NaTiOPO4

Pnma

orthorhombic

NaTiOPO4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NaO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. Ti(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-62°. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Na(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Ti(1), and one P(1) atom.

NaTiOPO4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NaO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. Both Na(1)-O(2) bond lengths are 2.26 Å. Both Na(1)-O(3) bond lengths are 2.41 Å. Both Na(1)-O(4) bond lengths are 2.30 Å. Ti(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-62°. The Ti(1)-O(1) bond length is 1.93 Å. The Ti(1)-O(4) bond length is 2.10 Å. There is one shorter (1.74 Å) and one longer (2.23 Å) Ti(1)-O(2) bond length. Both Ti(1)-O(3) bond lengths are 2.04 Å. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Na(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-61°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.57 Å. Both P(1)-O(3) bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Ti(1), and one P(1) atom.

[CIF] data_NaTiPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.548 _cell_length_b 7.496 _cell_length_c 7.817 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTiPO5 _chemical_formula_sum 'Na4 Ti4 P4 O20' _cell_volume 383.690 _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 Na Na0 1 0.000 0.000 0.000 1.0 Na Na1 1 0.500 0.000 0.000 1.0 Na Na2 1 0.000 0.500 0.500 1.0 Na Na3 1 0.500 0.500 0.500 1.0 Ti Ti4 1 0.250 0.165 0.715 1.0 Ti Ti5 1 0.750 0.335 0.215 1.0 Ti Ti6 1 0.250 0.665 0.785 1.0 Ti Ti7 1 0.750 0.835 0.285 1.0 P P8 1 0.750 0.125 0.608 1.0 P P9 1 0.250 0.375 0.108 1.0 P P10 1 0.750 0.625 0.892 1.0 P P11 1 0.250 0.875 0.392 1.0 O O12 1 0.250 0.054 0.493 1.0 O O13 1 0.750 0.108 0.171 1.0 O O14 1 0.559 0.135 0.724 1.0 O O15 1 0.941 0.135 0.724 1.0 O O16 1 0.250 0.214 0.979 1.0 O O17 1 0.750 0.286 0.479 1.0 O O18 1 0.059 0.365 0.224 1.0 O O19 1 0.441 0.365 0.224 1.0 O O20 1 0.250 0.392 0.671 1.0 O O21 1 0.750 0.446 0.993 1.0 O O22 1 0.250 0.554 0.007 1.0 O O23 1 0.750 0.608 0.329 1.0 O O24 1 0.559 0.635 0.776 1.0 O O25 1 0.941 0.635 0.776 1.0 O O26 1 0.250 0.714 0.521 1.0 O O27 1 0.750 0.786 0.021 1.0 O O28 1 0.059 0.865 0.276 1.0 O O29 1 0.441 0.865 0.276 1.0 O O30 1 0.250 0.892 0.829 1.0 O O31 1 0.750 0.946 0.507 1.0 [/CIF]

Pu2C3

I-43d

cubic

Pu2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. Pu(1) is bonded in a 6-coordinate geometry to six equivalent C(1) atoms. C(1) is bonded to four equivalent Pu(1) and one C(1) atom to form a mixture of distorted edge and corner-sharing CPu4C trigonal bipyramids.

Pu2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. Pu(1) is bonded in a 6-coordinate geometry to six equivalent C(1) atoms. There are three shorter (2.47 Å) and three longer (2.60 Å) Pu(1)-C(1) bond lengths. C(1) is bonded to four equivalent Pu(1) and one C(1) atom to form a mixture of distorted edge and corner-sharing CPu4C trigonal bipyramids. The C(1)-C(1) bond length is 1.39 Å.

[CIF] data_Pu2C3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.077 _cell_length_b 7.077 _cell_length_c 7.076 _cell_angle_alpha 109.476 _cell_angle_beta 109.462 _cell_angle_gamma 109.473 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pu2C3 _chemical_formula_sum 'Pu8 C12' _cell_volume 272.840 _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 Pu Pu0 1 0.596 0.596 0.596 1.0 Pu Pu1 1 0.404 0.500 1.000 1.0 Pu Pu2 1 0.500 1.000 0.404 1.0 Pu Pu3 1 0.000 0.404 0.500 1.0 Pu Pu4 1 0.500 1.000 0.903 1.0 Pu Pu5 1 1.000 0.904 0.500 1.0 Pu Pu6 1 0.904 0.500 0.000 1.0 Pu Pu7 1 0.096 0.097 0.096 1.0 C C8 1 0.750 0.790 0.040 1.0 C C9 1 0.750 0.960 0.210 1.0 C C10 1 0.290 0.250 0.540 1.0 C C11 1 0.540 0.290 0.250 1.0 C C12 1 0.210 0.750 0.960 1.0 C C13 1 0.960 0.210 0.750 1.0 C C14 1 0.250 0.710 0.460 1.0 C C15 1 0.710 0.460 0.250 1.0 C C16 1 0.250 0.540 0.290 1.0 C C17 1 0.460 0.250 0.710 1.0 C C18 1 0.040 0.750 0.790 1.0 C C19 1 0.790 0.040 0.750 1.0 [/CIF]

MgCr2Sb2(PO4)4

P-1

triclinic

MgCr2Sb2(PO4)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and edges with two equivalent P(2)O4 tetrahedra. Cr(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. Sb(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mg(1)O6 octahedra and an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cr(1), one Sb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cr(1), one Sb(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Cr(1), one Sb(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cr(1), one Sb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Mg(1) and one P(2) atom.

MgCr2Sb2(PO4)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and edges with two equivalent P(2)O4 tetrahedra. Both Mg(1)-O(5) bond lengths are 2.12 Å. Both Mg(1)-O(7) bond lengths are 2.33 Å. Both Mg(1)-O(8) bond lengths are 2.07 Å. Cr(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Cr(1)-O(1) bond length is 2.02 Å. The Cr(1)-O(3) bond length is 2.14 Å. The Cr(1)-O(4) bond length is 2.20 Å. The Cr(1)-O(5) bond length is 2.64 Å. The Cr(1)-O(6) bond length is 2.47 Å. The Cr(1)-O(7) bond length is 2.13 Å. Sb(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Sb(1)-O(2) bond length is 2.04 Å. The Sb(1)-O(3) bond length is 2.32 Å. The Sb(1)-O(4) bond length is 2.19 Å. The Sb(1)-O(5) bond length is 2.50 Å. The Sb(1)-O(6) bond length is 2.22 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.58 Å. The P(1)-O(4) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mg(1)O6 octahedra and an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The P(2)-O(5) bond length is 1.58 Å. The P(2)-O(6) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.54 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cr(1), one Sb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cr(1), one Sb(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Cr(1), one Sb(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cr(1), one Sb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Mg(1) and one P(2) atom.

[CIF] data_MgCr2Sb2(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.048 _cell_length_b 6.533 _cell_length_c 4.899 _cell_angle_alpha 90.598 _cell_angle_beta 89.511 _cell_angle_gamma 94.706 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCr2Sb2(PO4)4 _chemical_formula_sum 'Mg1 Cr2 Sb2 P4 O16' _cell_volume 352.420 _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 0.500 1.0 Cr Cr1 1 0.194 0.777 0.396 1.0 Cr Cr2 1 0.806 0.223 0.604 1.0 Sb Sb3 1 0.273 0.304 0.975 1.0 Sb Sb4 1 0.727 0.696 0.025 1.0 P P5 1 0.096 0.254 0.424 1.0 P P6 1 0.377 0.792 0.889 1.0 P P7 1 0.623 0.208 0.111 1.0 P P8 1 0.904 0.746 0.576 1.0 O O9 1 0.039 0.762 0.619 1.0 O O10 1 0.124 0.257 0.735 1.0 O O11 1 0.164 0.082 0.271 1.0 O O12 1 0.163 0.451 0.280 1.0 O O13 1 0.339 0.991 0.740 1.0 O O14 1 0.283 0.614 0.792 1.0 O O15 1 0.369 0.810 0.206 1.0 O O16 1 0.495 0.235 0.221 1.0 O O17 1 0.505 0.765 0.779 1.0 O O18 1 0.631 0.190 0.794 1.0 O O19 1 0.661 0.009 0.260 1.0 O O20 1 0.717 0.386 0.208 1.0 O O21 1 0.837 0.549 0.720 1.0 O O22 1 0.836 0.918 0.729 1.0 O O23 1 0.876 0.743 0.265 1.0 O O24 1 0.961 0.238 0.381 1.0 [/CIF]

CsTlO3

Pm-3m

cubic

CsTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Cs(1) is bonded to twelve equivalent O(1) atoms to form CsO12 cuboctahedra that share corners with twelve equivalent Cs(1)O12 cuboctahedra, faces with six equivalent Cs(1)O12 cuboctahedra, and faces with eight equivalent Tl(1)O6 octahedra. Tl(1) is bonded to six equivalent O(1) atoms to form TlO6 octahedra that share corners with six equivalent Tl(1)O6 octahedra and faces with eight equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted edge, corner, and face-sharing OCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

CsTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Cs(1) is bonded to twelve equivalent O(1) atoms to form CsO12 cuboctahedra that share corners with twelve equivalent Cs(1)O12 cuboctahedra, faces with six equivalent Cs(1)O12 cuboctahedra, and faces with eight equivalent Tl(1)O6 octahedra. All Cs(1)-O(1) bond lengths are 3.21 Å. Tl(1) is bonded to six equivalent O(1) atoms to form TlO6 octahedra that share corners with six equivalent Tl(1)O6 octahedra and faces with eight equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Tl(1)-O(1) bond lengths are 2.27 Å. O(1) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted edge, corner, and face-sharing OCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_CsTlO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.535 _cell_length_b 4.535 _cell_length_c 4.535 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTlO3 _chemical_formula_sum 'Cs1 Tl1 O3' _cell_volume 93.268 _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 Cs Cs0 1 0.000 0.000 0.000 1.0 Tl Tl1 1 0.500 0.500 0.500 1.0 O O2 1 0.500 0.500 0.000 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.000 0.500 0.500 1.0 [/CIF]

Tm2Te4O11

C2/c

monoclinic

Tm2Te4O11 crystallizes in the monoclinic C2/c space group. Tm(1) is bonded in a 8-coordinate geometry to one O(1), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and one O(6) atom. In the second Te site, Te(2) is bonded in a see-saw-like geometry to one O(1), one O(2), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Tm(1), one Te(1), and one Te(2) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Tm(1) and one Te(2) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Tm(1), one Te(1), and one Te(2) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to two equivalent Tm(1) and one Te(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Te(2) atoms. In the sixth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Tm(1) and one Te(1) atom.

Tm2Te4O11 crystallizes in the monoclinic C2/c space group. Tm(1) is bonded in a 8-coordinate geometry to one O(1), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. The Tm(1)-O(1) bond length is 2.23 Å. The Tm(1)-O(6) bond length is 2.40 Å. There is one shorter (2.36 Å) and one longer (2.49 Å) Tm(1)-O(2) bond length. There is one shorter (2.25 Å) and one longer (2.31 Å) Tm(1)-O(3) bond length. There is one shorter (2.20 Å) and one longer (2.47 Å) Tm(1)-O(5) bond length. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and one O(6) atom. The Te(1)-O(2) bond length is 2.53 Å. The Te(1)-O(3) bond length is 1.88 Å. The Te(1)-O(5) bond length is 1.87 Å. The Te(1)-O(6) bond length is 1.91 Å. In the second Te site, Te(2) is bonded in a see-saw-like geometry to one O(1), one O(2), one O(4), and one O(6) atom. The Te(2)-O(1) bond length is 1.84 Å. The Te(2)-O(2) bond length is 1.91 Å. The Te(2)-O(4) bond length is 2.01 Å. The Te(2)-O(6) bond length is 2.28 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Tm(1), one Te(1), and one Te(2) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Tm(1) and one Te(2) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Tm(1), one Te(1), and one Te(2) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to two equivalent Tm(1) and one Te(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Te(2) atoms. In the sixth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Tm(1) and one Te(1) atom.

[CIF] data_Tm2Te4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.631 _cell_length_b 6.631 _cell_length_c 15.980 _cell_angle_alpha 75.422 _cell_angle_beta 75.422 _cell_angle_gamma 44.890 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2Te4O11 _chemical_formula_sum 'Tm4 Te8 O22' _cell_volume 477.204 _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 0.869 0.370 0.964 1.0 Tm Tm1 1 0.630 0.131 0.536 1.0 Tm Tm2 1 0.370 0.869 0.464 1.0 Tm Tm3 1 0.131 0.630 0.036 1.0 Te Te4 1 0.591 0.155 0.874 1.0 Te Te5 1 0.596 0.159 0.198 1.0 Te Te6 1 0.404 0.841 0.802 1.0 Te Te7 1 0.841 0.404 0.302 1.0 Te Te8 1 0.409 0.845 0.126 1.0 Te Te9 1 0.845 0.409 0.626 1.0 Te Te10 1 0.159 0.596 0.698 1.0 Te Te11 1 0.155 0.591 0.374 1.0 O O12 1 0.089 0.205 0.834 1.0 O O13 1 0.554 0.399 0.094 1.0 O O14 1 0.601 0.446 0.406 1.0 O O15 1 0.661 0.755 0.552 1.0 O O16 1 0.795 0.911 0.666 1.0 O O17 1 0.151 0.849 0.750 1.0 O O18 1 0.175 0.965 0.044 1.0 O O19 1 0.825 0.035 0.956 1.0 O O20 1 0.849 0.151 0.250 1.0 O O21 1 0.035 0.825 0.456 1.0 O O22 1 0.339 0.245 0.448 1.0 O O23 1 0.191 0.316 0.626 1.0 O O24 1 0.755 0.661 0.052 1.0 O O25 1 0.399 0.554 0.594 1.0 O O26 1 0.205 0.089 0.334 1.0 O O27 1 0.965 0.175 0.544 1.0 O O28 1 0.809 0.684 0.374 1.0 O O29 1 0.911 0.795 0.166 1.0 O O30 1 0.684 0.809 0.874 1.0 O O31 1 0.446 0.601 0.906 1.0 O O32 1 0.316 0.191 0.126 1.0 O O33 1 0.245 0.339 0.948 1.0 [/CIF]

CaCuN

C2/m

monoclinic

CaCuN crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1) and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. In the second Ca site, Ca(2) is bonded in a distorted T-shaped geometry to one N(2) and two equivalent N(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one N(1) and one N(2) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), one Cu(1), and two equivalent Cu(2) atoms to form NCa3Cu3 octahedra that share corners with two equivalent N(1)Ca3Cu3 octahedra, corners with four equivalent N(2)Ca4Cu trigonal bipyramids, an edgeedge with one N(1)Ca3Cu3 octahedra, and an edgeedge with one N(2)Ca4Cu trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), and one Cu(1) atom to form NCa4Cu trigonal bipyramids that share corners with four equivalent N(1)Ca3Cu3 octahedra, corners with two equivalent N(2)Ca4Cu trigonal bipyramids, an edgeedge with one N(1)Ca3Cu3 octahedra, and edges with two equivalent N(2)Ca4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-56°.

CaCuN crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1) and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. The Ca(1)-N(1) bond length is 2.60 Å. There are two shorter (2.33 Å) and one longer (2.44 Å) Ca(1)-N(2) bond length. In the second Ca site, Ca(2) is bonded in a distorted T-shaped geometry to one N(2) and two equivalent N(1) atoms. The Ca(2)-N(2) bond length is 2.28 Å. There is one shorter (2.38 Å) and one longer (2.53 Å) Ca(2)-N(1) bond length. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one N(1) and one N(2) atom. The Cu(1)-N(1) bond length is 1.88 Å. The Cu(1)-N(2) bond length is 1.84 Å. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent N(1) atoms. Both Cu(2)-N(1) bond lengths are 1.92 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), one Cu(1), and two equivalent Cu(2) atoms to form NCa3Cu3 octahedra that share corners with two equivalent N(1)Ca3Cu3 octahedra, corners with four equivalent N(2)Ca4Cu trigonal bipyramids, an edgeedge with one N(1)Ca3Cu3 octahedra, and an edgeedge with one N(2)Ca4Cu trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), and one Cu(1) atom to form NCa4Cu trigonal bipyramids that share corners with four equivalent N(1)Ca3Cu3 octahedra, corners with two equivalent N(2)Ca4Cu trigonal bipyramids, an edgeedge with one N(1)Ca3Cu3 octahedra, and edges with two equivalent N(2)Ca4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-56°.

[CIF] data_CaCuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.910 _cell_length_b 3.837 _cell_length_c 6.755 _cell_angle_alpha 90.000 _cell_angle_beta 110.052 _cell_angle_gamma 77.565 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCuN _chemical_formula_sum 'Ca4 Cu4 N4' _cell_volume 211.165 _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 0.514 0.743 0.813 1.0 Ca Ca1 1 0.486 0.257 0.187 1.0 Ca Ca2 1 0.107 0.446 0.837 1.0 Ca Ca3 1 0.893 0.554 0.163 1.0 Cu Cu4 1 0.729 0.636 0.489 1.0 Cu Cu5 1 0.271 0.364 0.511 1.0 Cu Cu6 1 0.188 0.906 0.225 1.0 Cu Cu7 1 0.812 0.094 0.775 1.0 N N8 1 0.805 0.597 0.787 1.0 N N9 1 0.195 0.403 0.213 1.0 N N10 1 0.359 0.321 0.801 1.0 N N11 1 0.641 0.679 0.199 1.0 [/CIF]

SrAuO2

C2/m

monoclinic

SrAuO2 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing SrO6 octahedra. The corner-sharing octahedral tilt angles range from 19-36°. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a linear geometry to two equivalent O(2) atoms. In the second Au site, Au(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and one Au(2) atom to form a mixture of edge and corner-sharing OSr4Au square pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Sr(1), one Au(1), and one Au(2) atom.

SrAuO2 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing SrO6 octahedra. The corner-sharing octahedral tilt angles range from 19-36°. Both Sr(1)-O(2) bond lengths are 2.62 Å. All Sr(1)-O(1) bond lengths are 2.60 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a linear geometry to two equivalent O(2) atoms. Both Au(1)-O(2) bond lengths are 2.05 Å. In the second Au site, Au(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Au(2)-O(1) bond lengths are 2.06 Å. Both Au(2)-O(2) bond lengths are 2.07 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and one Au(2) atom to form a mixture of edge and corner-sharing OSr4Au square pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Sr(1), one Au(1), and one Au(2) atom.

[CIF] data_SrAuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.138 _cell_length_b 6.138 _cell_length_c 3.672 _cell_angle_alpha 89.982 _cell_angle_beta 89.982 _cell_angle_gamma 108.526 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAuO2 _chemical_formula_sum 'Sr2 Au2 O4' _cell_volume 131.148 _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 0.500 0.000 1.0 Sr Sr1 1 0.500 0.000 0.000 1.0 Au Au2 1 0.000 0.000 0.500 1.0 Au Au3 1 0.500 0.500 0.500 1.0 O O4 1 0.293 0.707 0.500 1.0 O O5 1 0.707 0.293 0.500 1.0 O O6 1 0.752 0.752 0.223 1.0 O O7 1 0.248 0.248 0.777 1.0 [/CIF]

Li2CdPb

Fm-3m

cubic

Li2CdPb is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to four equivalent Cd(1) and four equivalent Pb(1) atoms. Cd(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Li(1) atoms. Pb(1) is bonded in a body-centered cubic geometry to eight equivalent Li(1) atoms.

Li2CdPb is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to four equivalent Cd(1) and four equivalent Pb(1) atoms. All Li(1)-Cd(1) bond lengths are 2.94 Å. All Li(1)-Pb(1) bond lengths are 2.94 Å. Cd(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Li(1) atoms. Pb(1) is bonded in a body-centered cubic geometry to eight equivalent Li(1) atoms.

[CIF] data_Li2CdPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.802 _cell_length_b 4.802 _cell_length_c 4.802 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CdPb _chemical_formula_sum 'Li2 Cd1 Pb1' _cell_volume 78.304 _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 0.750 0.750 0.750 1.0 Li Li1 1 0.250 0.250 0.250 1.0 Cd Cd2 1 0.000 0.000 0.000 1.0 Pb Pb3 1 0.500 0.500 0.500 1.0 [/CIF]

ErRe2SiC

Cmcm

orthorhombic

ErRe2SiC crystallizes in the orthorhombic Cmcm space group. Er(1) is bonded in a 4-coordinate geometry to three equivalent Si(1) and four equivalent C(1) atoms. Re(1) is bonded in a single-bond geometry to three equivalent Si(1) and one C(1) atom. Si(1) is bonded in a 9-coordinate geometry to three equivalent Er(1) and six equivalent Re(1) atoms. C(1) is bonded to four equivalent Er(1) and two equivalent Re(1) atoms to form a mixture of edge and corner-sharing CEr4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.

ErRe2SiC crystallizes in the orthorhombic Cmcm space group. Er(1) is bonded in a 4-coordinate geometry to three equivalent Si(1) and four equivalent C(1) atoms. There is one shorter (3.03 Å) and two longer (3.12 Å) Er(1)-Si(1) bond lengths. All Er(1)-C(1) bond lengths are 2.72 Å. Re(1) is bonded in a single-bond geometry to three equivalent Si(1) and one C(1) atom. There is one shorter (2.48 Å) and two longer (2.49 Å) Re(1)-Si(1) bond lengths. The Re(1)-C(1) bond length is 1.95 Å. Si(1) is bonded in a 9-coordinate geometry to three equivalent Er(1) and six equivalent Re(1) atoms. C(1) is bonded to four equivalent Er(1) and two equivalent Re(1) atoms to form a mixture of edge and corner-sharing CEr4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.

[CIF] data_ErRe2SiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.797 _cell_length_b 5.797 _cell_length_c 7.300 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 140.369 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErRe2SiC _chemical_formula_sum 'Er2 Re4 Si2 C2' _cell_volume 156.492 _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 Er Er0 1 0.543 0.457 0.250 1.0 Er Er1 1 0.457 0.543 0.750 1.0 Re Re2 1 0.826 0.174 0.061 1.0 Re Re3 1 0.174 0.826 0.939 1.0 Re Re4 1 0.174 0.826 0.561 1.0 Re Re5 1 0.826 0.174 0.439 1.0 Si Si6 1 0.265 0.735 0.250 1.0 Si Si7 1 0.735 0.265 0.750 1.0 C C8 1 0.000 0.000 0.000 1.0 C C9 1 0.000 0.000 0.500 1.0 [/CIF]

Cr3B4

Immm

orthorhombic

Cr3B4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent B(2) atoms. In the second Cr site, Cr(2) is bonded to four equivalent B(2) and eight equivalent B(1) atoms to form a mixture of face and edge-sharing CrB12 cuboctahedra. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Cr(2), five equivalent Cr(1), and two equivalent B(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Cr(1), four equivalent Cr(2), one B(1), and two equivalent B(2) atoms.

Cr3B4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent B(2) atoms. Both Cr(1)-B(1) bond lengths are 2.12 Å. There are four shorter (2.14 Å) and one longer (2.26 Å) Cr(1)-B(2) bond length. In the second Cr site, Cr(2) is bonded to four equivalent B(2) and eight equivalent B(1) atoms to form a mixture of face and edge-sharing CrB12 cuboctahedra. All Cr(2)-B(2) bond lengths are 2.33 Å. All Cr(2)-B(1) bond lengths are 2.23 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Cr(2), five equivalent Cr(1), and two equivalent B(1) atoms. Both B(2)-B(1) bond lengths are 1.75 Å. In the second B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Cr(1), four equivalent Cr(2), one B(1), and two equivalent B(2) atoms. The B(1)-B(1) bond length is 1.72 Å.

[CIF] data_Cr3B4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.925 _cell_length_b 2.898 _cell_length_c 6.806 _cell_angle_alpha 102.297 _cell_angle_beta 102.407 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3B4 _chemical_formula_sum 'Cr3 B4' _cell_volume 54.979 _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 Cr Cr0 1 0.186 0.186 0.372 1.0 Cr Cr1 1 0.814 0.814 0.628 1.0 Cr Cr2 1 0.500 0.000 0.000 1.0 B B3 1 0.934 0.433 0.867 1.0 B B4 1 0.066 0.567 0.133 1.0 B B5 1 0.360 0.359 0.719 1.0 B B6 1 0.640 0.641 0.281 1.0 [/CIF]

K2ZnP2O7

P4_2/mnm

tetragonal

K2ZnP2O7 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the second K site, K(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Zn(1) is bonded to four equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent Zn(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), and one P(1) atom. In the second O site, O(3) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent P(1) atoms. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one K(1), one K(2), one Zn(1), and one P(1) atom.

K2ZnP2O7 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Both K(1)-O(2) bond lengths are 2.66 Å. Both K(1)-O(3) bond lengths are 2.84 Å. All K(1)-O(1) bond lengths are 2.95 Å. In the second K site, K(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All K(2)-O(1) bond lengths are 2.86 Å. All K(2)-O(2) bond lengths are 2.87 Å. Zn(1) is bonded to four equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Zn(1)-O(1) bond lengths are 1.99 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent Zn(1)O4 tetrahedra. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.65 Å. Both P(1)-O(1) bond lengths are 1.55 Å. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), and one P(1) atom. In the second O site, O(3) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent P(1) atoms. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one K(1), one K(2), one Zn(1), and one P(1) atom.

[CIF] data_K2ZnP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.984 _cell_length_b 7.984 _cell_length_c 11.494 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2ZnP2O7 _chemical_formula_sum 'K8 Zn4 P8 O28' _cell_volume 732.642 _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 K K0 1 0.316 0.316 0.000 1.0 K K1 1 0.684 0.684 0.000 1.0 K K2 1 0.816 0.184 0.500 1.0 K K3 1 0.184 0.816 0.500 1.0 K K4 1 0.151 0.849 0.000 1.0 K K5 1 0.651 0.651 0.500 1.0 K K6 1 0.349 0.349 0.500 1.0 K K7 1 0.849 0.151 0.000 1.0 Zn Zn8 1 0.500 0.000 0.250 1.0 Zn Zn9 1 0.000 0.500 0.250 1.0 Zn Zn10 1 0.000 0.500 0.750 1.0 Zn Zn11 1 0.500 0.000 0.750 1.0 P P12 1 0.864 0.864 0.719 1.0 P P13 1 0.136 0.136 0.719 1.0 P P14 1 0.864 0.864 0.281 1.0 P P15 1 0.364 0.636 0.219 1.0 P P16 1 0.636 0.364 0.219 1.0 P P17 1 0.636 0.364 0.781 1.0 P P18 1 0.364 0.636 0.781 1.0 P P19 1 0.136 0.136 0.281 1.0 O O20 1 0.079 0.302 0.340 1.0 O O21 1 0.921 0.698 0.340 1.0 O O22 1 0.302 0.079 0.660 1.0 O O23 1 0.802 0.421 0.840 1.0 O O24 1 0.198 0.579 0.840 1.0 O O25 1 0.421 0.802 0.160 1.0 O O26 1 0.579 0.198 0.160 1.0 O O27 1 0.698 0.921 0.660 1.0 O O28 1 0.921 0.698 0.660 1.0 O O29 1 0.079 0.302 0.660 1.0 O O30 1 0.698 0.921 0.340 1.0 O O31 1 0.198 0.579 0.160 1.0 O O32 1 0.802 0.421 0.160 1.0 O O33 1 0.579 0.198 0.840 1.0 O O34 1 0.421 0.802 0.840 1.0 O O35 1 0.302 0.079 0.340 1.0 O O36 1 0.864 0.864 0.850 1.0 O O37 1 0.136 0.136 0.850 1.0 O O38 1 0.864 0.864 0.150 1.0 O O39 1 0.364 0.636 0.350 1.0 O O40 1 0.000 0.000 0.332 1.0 O O41 1 0.500 0.500 0.832 1.0 O O42 1 0.500 0.500 0.168 1.0 O O43 1 0.000 0.000 0.668 1.0 O O44 1 0.136 0.136 0.150 1.0 O O45 1 0.364 0.636 0.650 1.0 O O46 1 0.636 0.364 0.650 1.0 O O47 1 0.636 0.364 0.350 1.0 [/CIF]

LaReN3

P2_1/c

monoclinic

LaReN3 crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Re(1) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to two equivalent La(1) and one Re(1) atom. In the second N site, N(2) is bonded to two equivalent La(1) and two equivalent Re(1) atoms to form a mixture of distorted edge and corner-sharing NLa2Re2 tetrahedra. In the third N site, N(3) is bonded to two equivalent La(1) and two equivalent Re(1) atoms to form a mixture of distorted edge and corner-sharing NLa2Re2 trigonal pyramids.

LaReN3 crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. There is one shorter (2.52 Å) and one longer (2.92 Å) La(1)-N(1) bond length. There is one shorter (2.42 Å) and one longer (2.58 Å) La(1)-N(2) bond length. There is one shorter (2.37 Å) and one longer (2.53 Å) La(1)-N(3) bond length. Re(1) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(3) atoms. The Re(1)-N(1) bond length is 1.76 Å. There is one shorter (2.03 Å) and one longer (2.06 Å) Re(1)-N(2) bond length. There is one shorter (1.99 Å) and one longer (2.02 Å) Re(1)-N(3) bond length. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to two equivalent La(1) and one Re(1) atom. In the second N site, N(2) is bonded to two equivalent La(1) and two equivalent Re(1) atoms to form a mixture of distorted edge and corner-sharing NLa2Re2 tetrahedra. In the third N site, N(3) is bonded to two equivalent La(1) and two equivalent Re(1) atoms to form a mixture of distorted edge and corner-sharing NLa2Re2 trigonal pyramids.

[CIF] data_LaReN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.375 _cell_length_b 7.063 _cell_length_c 11.279 _cell_angle_alpha 59.187 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaReN3 _chemical_formula_sum 'La4 Re4 N12' _cell_volume 367.730 _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 La La0 1 0.708 0.779 0.833 1.0 La La1 1 0.292 0.221 0.167 1.0 La La2 1 0.792 0.779 0.333 1.0 La La3 1 0.208 0.221 0.667 1.0 Re Re4 1 0.720 0.095 0.992 1.0 Re Re5 1 0.780 0.095 0.492 1.0 Re Re6 1 0.220 0.905 0.508 1.0 Re Re7 1 0.280 0.905 0.008 1.0 N N8 1 0.306 0.637 0.035 1.0 N N9 1 0.520 0.032 0.382 1.0 N N10 1 0.806 0.363 0.465 1.0 N N11 1 0.502 0.088 0.849 1.0 N N12 1 0.194 0.637 0.535 1.0 N N13 1 0.498 0.912 0.151 1.0 N N14 1 0.002 0.912 0.651 1.0 N N15 1 0.480 0.968 0.618 1.0 N N16 1 0.998 0.088 0.349 1.0 N N17 1 0.694 0.363 0.965 1.0 N N18 1 0.980 0.032 0.882 1.0 N N19 1 0.020 0.968 0.118 1.0 [/CIF]

MnCd(GaSe2)4

P-4

tetragonal

MnCd(GaSe2)4 crystallizes in the tetragonal P-4 space group. Mn(1) is bonded to four equivalent Se(1) atoms to form MnSe4 tetrahedra that share corners with four equivalent Ga(2)Se4 tetrahedra and corners with four equivalent Ga(3)Se4 tetrahedra. Cd(1) is bonded to four equivalent Se(2) atoms to form CdSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and corners with four equivalent Ga(3)Se4 tetrahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Se(2) atoms to form GaSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra and corners with four equivalent Ga(3)Se4 tetrahedra. In the second Ga site, Ga(2) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Mn(1)Se4 tetrahedra and corners with four equivalent Ga(3)Se4 tetrahedra. In the third Ga site, Ga(3) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form GaSe4 tetrahedra that share corners with two equivalent Mn(1)Se4 tetrahedra, corners with two equivalent Cd(1)Se4 tetrahedra, corners with two equivalent Ga(1)Se4 tetrahedra, and corners with two equivalent Ga(2)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Ga(2), and one Ga(3) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Ga(1), and one Ga(3) atom.

MnCd(GaSe2)4 crystallizes in the tetragonal P-4 space group. Mn(1) is bonded to four equivalent Se(1) atoms to form MnSe4 tetrahedra that share corners with four equivalent Ga(2)Se4 tetrahedra and corners with four equivalent Ga(3)Se4 tetrahedra. All Mn(1)-Se(1) bond lengths are 2.57 Å. Cd(1) is bonded to four equivalent Se(2) atoms to form CdSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and corners with four equivalent Ga(3)Se4 tetrahedra. All Cd(1)-Se(2) bond lengths are 2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Se(2) atoms to form GaSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra and corners with four equivalent Ga(3)Se4 tetrahedra. All Ga(1)-Se(2) bond lengths are 2.45 Å. In the second Ga site, Ga(2) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Mn(1)Se4 tetrahedra and corners with four equivalent Ga(3)Se4 tetrahedra. All Ga(2)-Se(1) bond lengths are 2.46 Å. In the third Ga site, Ga(3) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form GaSe4 tetrahedra that share corners with two equivalent Mn(1)Se4 tetrahedra, corners with two equivalent Cd(1)Se4 tetrahedra, corners with two equivalent Ga(1)Se4 tetrahedra, and corners with two equivalent Ga(2)Se4 tetrahedra. Both Ga(3)-Se(1) bond lengths are 2.46 Å. Both Ga(3)-Se(2) bond lengths are 2.45 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Ga(2), and one Ga(3) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Ga(1), and one Ga(3) atom.

[CIF] data_MnCd(GaSe2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.830 _cell_length_b 5.830 _cell_length_c 10.981 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCd(GaSe2)4 _chemical_formula_sum 'Mn1 Cd1 Ga4 Se8' _cell_volume 373.255 _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 Mn Mn0 1 0.500 0.500 0.500 1.0 Cd Cd1 1 0.000 0.000 0.000 1.0 Ga Ga2 1 0.500 0.500 0.000 1.0 Ga Ga3 1 0.000 0.000 0.500 1.0 Ga Ga4 1 0.000 0.500 0.251 1.0 Ga Ga5 1 0.500 0.000 0.749 1.0 Se Se6 1 0.245 0.761 0.369 1.0 Se Se7 1 0.738 0.272 0.862 1.0 Se Se8 1 0.755 0.239 0.369 1.0 Se Se9 1 0.262 0.728 0.862 1.0 Se Se10 1 0.728 0.738 0.138 1.0 Se Se11 1 0.239 0.245 0.631 1.0 Se Se12 1 0.272 0.262 0.138 1.0 Se Se13 1 0.761 0.755 0.631 1.0 [/CIF]

BaI2

P-62m

hexagonal

BaI2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent I(1) and six equivalent I(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent I(2) and six equivalent I(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to one Ba(1) and four equivalent Ba(2) atoms to form distorted IBa5 trigonal bipyramids that share corners with six equivalent I(2)Ba4 tetrahedra, corners with ten equivalent I(1)Ba5 trigonal bipyramids, edges with six equivalent I(2)Ba4 tetrahedra, and edges with six equivalent I(1)Ba5 trigonal bipyramids. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form IBa4 tetrahedra that share corners with ten equivalent I(2)Ba4 tetrahedra, corners with six equivalent I(1)Ba5 trigonal bipyramids, edges with two equivalent I(2)Ba4 tetrahedra, and edges with six equivalent I(1)Ba5 trigonal bipyramids.

BaI2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent I(1) and six equivalent I(2) atoms. All Ba(1)-I(1) bond lengths are 3.76 Å. All Ba(1)-I(2) bond lengths are 3.54 Å. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent I(2) and six equivalent I(1) atoms. All Ba(2)-I(2) bond lengths are 3.49 Å. All Ba(2)-I(1) bond lengths are 3.84 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded to one Ba(1) and four equivalent Ba(2) atoms to form distorted IBa5 trigonal bipyramids that share corners with six equivalent I(2)Ba4 tetrahedra, corners with ten equivalent I(1)Ba5 trigonal bipyramids, edges with six equivalent I(2)Ba4 tetrahedra, and edges with six equivalent I(1)Ba5 trigonal bipyramids. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form IBa4 tetrahedra that share corners with ten equivalent I(2)Ba4 tetrahedra, corners with six equivalent I(1)Ba5 trigonal bipyramids, edges with two equivalent I(2)Ba4 tetrahedra, and edges with six equivalent I(1)Ba5 trigonal bipyramids.

[CIF] data_BaI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.248 _cell_length_b 9.248 _cell_length_c 5.244 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaI2 _chemical_formula_sum 'Ba3 I6' _cell_volume 388.426 _cell_formula_units_Z 3 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 0.500 1.0 Ba Ba1 1 0.667 0.333 0.000 1.0 Ba Ba2 1 0.333 0.667 0.000 1.0 I I3 1 0.593 0.000 0.500 1.0 I I4 1 0.000 0.257 0.000 1.0 I I5 1 0.257 0.000 0.000 1.0 I I6 1 0.000 0.593 0.500 1.0 I I7 1 0.407 0.407 0.500 1.0 I I8 1 0.743 0.743 0.000 1.0 [/CIF]

HfNi3

P6_3/mmc

hexagonal

HfNi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded to twelve equivalent Ni(1) atoms to form HfNi12 cuboctahedra that share corners with six equivalent Hf(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Hf4Ni8 cuboctahedra, edges with eighteen equivalent Ni(1)Hf4Ni8 cuboctahedra, faces with eight equivalent Hf(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Hf4Ni8 cuboctahedra. Ni(1) is bonded to four equivalent Hf(1) and eight equivalent Ni(1) atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent Hf(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Hf4Ni8 cuboctahedra, edges with six equivalent Hf(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Hf4Ni8 cuboctahedra, faces with four equivalent Hf(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Hf4Ni8 cuboctahedra.

HfNi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded to twelve equivalent Ni(1) atoms to form HfNi12 cuboctahedra that share corners with six equivalent Hf(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Hf4Ni8 cuboctahedra, edges with eighteen equivalent Ni(1)Hf4Ni8 cuboctahedra, faces with eight equivalent Hf(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Hf4Ni8 cuboctahedra. There are six shorter (2.63 Å) and six longer (2.68 Å) Hf(1)-Ni(1) bond lengths. Ni(1) is bonded to four equivalent Hf(1) and eight equivalent Ni(1) atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent Hf(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Hf4Ni8 cuboctahedra, edges with six equivalent Hf(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Hf4Ni8 cuboctahedra, faces with four equivalent Hf(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Hf4Ni8 cuboctahedra. There are a spread of Ni(1)-Ni(1) bond distances ranging from 2.48-2.78 Å.

[CIF] data_HfNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.266 _cell_length_b 5.266 _cell_length_c 4.291 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.996 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNi3 _chemical_formula_sum 'Hf2 Ni6' _cell_volume 103.062 _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 0.333 0.667 0.750 1.0 Hf Hf1 1 0.667 0.333 0.250 1.0 Ni Ni2 1 0.157 0.314 0.250 1.0 Ni Ni3 1 0.686 0.843 0.250 1.0 Ni Ni4 1 0.157 0.843 0.250 1.0 Ni Ni5 1 0.843 0.686 0.750 1.0 Ni Ni6 1 0.314 0.157 0.750 1.0 Ni Ni7 1 0.843 0.157 0.750 1.0 [/CIF]

KFe3(SO7)2(H2)3

R-3m

trigonal

KFe3(SO7)2(H2)3 crystallizes in the trigonal R-3m space group. The structure consists of nine 1333-74-0 molecules inside a KFe3(SO7)2 framework. In the KFe3(SO7)2 framework, K(1) is bonded in a hexagonal planar geometry to six equivalent O(3) atoms. Fe(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. S(1) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one K(1) and one Fe(1) atom.

KFe3(SO7)2(H2)3 crystallizes in the trigonal R-3m space group. The structure consists of nine 1333-74-0 molecules inside a KFe3(SO7)2 framework. In the KFe3(SO7)2 framework, K(1) is bonded in a hexagonal planar geometry to six equivalent O(3) atoms. All K(1)-O(3) bond lengths are 2.70 Å. Fe(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Fe(1)-O(1) bond lengths are 1.93 Å. Both Fe(1)-O(3) bond lengths are 1.61 Å. S(1) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(1) atoms. The S(1)-O(2) bond length is 1.44 Å. All S(1)-O(1) bond lengths are 1.51 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one K(1) and one Fe(1) atom.

[CIF] data_KFe3H6(SO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.599 _cell_length_b 8.599 _cell_length_c 8.599 _cell_angle_alpha 66.124 _cell_angle_beta 66.124 _cell_angle_gamma 66.124 _symmetry_Int_Tables_number 1 _chemical_formula_structural KFe3H6(SO7)2 _chemical_formula_sum 'K1 Fe3 H6 S2 O14' _cell_volume 509.135 _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 0.000 0.000 0.000 1.0 Fe Fe1 1 0.000 0.000 0.500 1.0 Fe Fe2 1 0.000 0.500 0.000 1.0 Fe Fe3 1 0.500 0.000 0.000 1.0 H H4 1 0.496 0.047 0.496 1.0 H H5 1 0.504 0.953 0.504 1.0 H H6 1 0.496 0.496 0.047 1.0 H H7 1 0.047 0.496 0.496 1.0 H H8 1 0.953 0.504 0.504 1.0 H H9 1 0.504 0.504 0.953 1.0 S S10 1 0.263 0.263 0.263 1.0 S S11 1 0.737 0.737 0.737 1.0 O O12 1 0.849 0.849 0.585 1.0 O O13 1 0.415 0.151 0.151 1.0 O O14 1 0.585 0.849 0.849 1.0 O O15 1 0.665 0.665 0.665 1.0 O O16 1 0.013 0.303 0.013 1.0 O O17 1 0.697 0.987 0.987 1.0 O O18 1 0.987 0.697 0.987 1.0 O O19 1 0.849 0.585 0.849 1.0 O O20 1 0.335 0.335 0.335 1.0 O O21 1 0.151 0.415 0.151 1.0 O O22 1 0.151 0.151 0.415 1.0 O O23 1 0.013 0.013 0.303 1.0 O O24 1 0.987 0.987 0.697 1.0 O O25 1 0.303 0.013 0.013 1.0 [/CIF]

Ba7Nb4MoO20

P3m1

trigonal

Ba7Nb4MoO20 crystallizes in the trigonal P3m1 space group. There are seven inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(7), three equivalent O(4), and six equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(8), three equivalent O(3), and six equivalent O(1) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the fourth Ba site, Ba(4) is bonded to three equivalent O(4), three equivalent O(5), and six equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(7)O12 cuboctahedra, a faceface with one Nb(2)O6 octahedra, faces with three equivalent Nb(3)O6 octahedra, and faces with three equivalent Nb(4)O6 octahedra. In the fifth Ba site, Ba(5) is bonded to three equivalent O(3), three equivalent O(6), and six equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(7)O12 cuboctahedra, corners with six equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, a faceface with one Nb(3)O6 octahedra, faces with three equivalent Nb(2)O6 octahedra, and faces with three equivalent Nb(4)O6 octahedra. In the sixth Ba site, Ba(6) is bonded to three equivalent O(1), three equivalent O(5), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(6)O12 cuboctahedra, corners with three equivalent Mo(1)O4 tetrahedra, faces with three equivalent Ba(5)O12 cuboctahedra, a faceface with one Nb(4)O6 octahedra, and faces with three equivalent Nb(2)O6 octahedra. In the seventh Ba site, Ba(7) is bonded to three equivalent O(2), three equivalent O(6), and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(7)O12 cuboctahedra, corners with three equivalent Nb(1)O4 tetrahedra, faces with three equivalent Ba(4)O12 cuboctahedra, a faceface with one Nb(4)O6 octahedra, and faces with three equivalent Nb(3)O6 octahedra. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(8) and three equivalent O(2) atoms to form NbO4 tetrahedra that share corners with three equivalent Ba(7)O12 cuboctahedra. In the second Nb site, Nb(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form NbO6 octahedra that share corners with three equivalent Nb(4)O6 octahedra, a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and faces with three equivalent Ba(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. In the third Nb site, Nb(3) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent Nb(4)O6 octahedra, a faceface with one Ba(5)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, and faces with three equivalent Ba(7)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth Nb site, Nb(4) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra, a faceface with one Ba(6)O12 cuboctahedra, a faceface with one Ba(7)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, and faces with three equivalent Ba(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. Mo(1) is bonded to one O(7) and three equivalent O(1) atoms to form MoO4 tetrahedra that share corners with three equivalent Ba(6)O12 cuboctahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(6), two equivalent Ba(2), and one Mo(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(7), two equivalent Ba(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(6), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), two equivalent Ba(7), and one Nb(3) atom. In the fifth O site, O(5) is bonded to one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Nb(4) atom to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 3-60°. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(5), one Ba(7), two equivalent Ba(4), one Nb(3), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Ba(1) and one Mo(1) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ba(2) and one Nb(1) atom.

Ba7Nb4MoO20 crystallizes in the trigonal P3m1 space group. There are seven inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(7), three equivalent O(4), and six equivalent O(2) atoms. The Ba(1)-O(7) bond length is 2.79 Å. All Ba(1)-O(4) bond lengths are 2.69 Å. All Ba(1)-O(2) bond lengths are 3.08 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(8), three equivalent O(3), and six equivalent O(1) atoms. The Ba(2)-O(8) bond length is 2.70 Å. All Ba(2)-O(3) bond lengths are 2.66 Å. All Ba(2)-O(1) bond lengths are 3.09 Å. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Ba(3)-O(1) bond lengths are 2.91 Å. All Ba(3)-O(2) bond lengths are 2.67 Å. In the fourth Ba site, Ba(4) is bonded to three equivalent O(4), three equivalent O(5), and six equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(7)O12 cuboctahedra, a faceface with one Nb(2)O6 octahedra, faces with three equivalent Nb(3)O6 octahedra, and faces with three equivalent Nb(4)O6 octahedra. All Ba(4)-O(4) bond lengths are 2.82 Å. All Ba(4)-O(5) bond lengths are 2.99 Å. All Ba(4)-O(6) bond lengths are 2.99 Å. In the fifth Ba site, Ba(5) is bonded to three equivalent O(3), three equivalent O(6), and six equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(7)O12 cuboctahedra, corners with six equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, a faceface with one Nb(3)O6 octahedra, faces with three equivalent Nb(2)O6 octahedra, and faces with three equivalent Nb(4)O6 octahedra. All Ba(5)-O(3) bond lengths are 2.85 Å. All Ba(5)-O(6) bond lengths are 2.96 Å. All Ba(5)-O(5) bond lengths are 2.99 Å. In the sixth Ba site, Ba(6) is bonded to three equivalent O(1), three equivalent O(5), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(6)O12 cuboctahedra, corners with three equivalent Mo(1)O4 tetrahedra, faces with three equivalent Ba(5)O12 cuboctahedra, a faceface with one Nb(4)O6 octahedra, and faces with three equivalent Nb(2)O6 octahedra. All Ba(6)-O(1) bond lengths are 3.18 Å. All Ba(6)-O(5) bond lengths are 2.93 Å. All Ba(6)-O(3) bond lengths are 2.99 Å. In the seventh Ba site, Ba(7) is bonded to three equivalent O(2), three equivalent O(6), and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(7)O12 cuboctahedra, corners with three equivalent Nb(1)O4 tetrahedra, faces with three equivalent Ba(4)O12 cuboctahedra, a faceface with one Nb(4)O6 octahedra, and faces with three equivalent Nb(3)O6 octahedra. All Ba(7)-O(2) bond lengths are 3.00 Å. All Ba(7)-O(6) bond lengths are 3.08 Å. All Ba(7)-O(4) bond lengths are 3.00 Å. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(8) and three equivalent O(2) atoms to form NbO4 tetrahedra that share corners with three equivalent Ba(7)O12 cuboctahedra. The Nb(1)-O(8) bond length is 1.88 Å. All Nb(1)-O(2) bond lengths are 1.87 Å. In the second Nb site, Nb(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form NbO6 octahedra that share corners with three equivalent Nb(4)O6 octahedra, a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and faces with three equivalent Ba(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Nb(2)-O(3) bond lengths are 1.90 Å. All Nb(2)-O(5) bond lengths are 2.23 Å. In the third Nb site, Nb(3) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent Nb(4)O6 octahedra, a faceface with one Ba(5)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, and faces with three equivalent Ba(7)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Nb(3)-O(4) bond lengths are 1.89 Å. All Nb(3)-O(6) bond lengths are 2.25 Å. In the fourth Nb site, Nb(4) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra, a faceface with one Ba(6)O12 cuboctahedra, a faceface with one Ba(7)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, and faces with three equivalent Ba(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. All Nb(4)-O(5) bond lengths are 2.06 Å. All Nb(4)-O(6) bond lengths are 2.02 Å. Mo(1) is bonded to one O(7) and three equivalent O(1) atoms to form MoO4 tetrahedra that share corners with three equivalent Ba(6)O12 cuboctahedra. The Mo(1)-O(7) bond length is 1.80 Å. All Mo(1)-O(1) bond lengths are 1.80 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(6), two equivalent Ba(2), and one Mo(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(7), two equivalent Ba(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(6), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), two equivalent Ba(7), and one Nb(3) atom. In the fifth O site, O(5) is bonded to one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Nb(4) atom to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 3-60°. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(5), one Ba(7), two equivalent Ba(4), one Nb(3), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Ba(1) and one Mo(1) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ba(2) and one Nb(1) atom.

[CIF] data_Ba7Nb4MoO20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.974 _cell_length_b 5.974 _cell_length_c 16.831 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba7Nb4MoO20 _chemical_formula_sum 'Ba7 Nb4 Mo1 O20' _cell_volume 520.136 _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 0.333 0.667 0.823 1.0 Ba Ba1 1 0.667 0.333 0.178 1.0 Ba Ba2 1 0.000 0.000 0.992 1.0 Ba Ba3 1 0.333 0.667 0.574 1.0 Ba Ba4 1 0.667 0.333 0.427 1.0 Ba Ba5 1 0.000 0.000 0.288 1.0 Ba Ba6 1 0.000 0.000 0.721 1.0 Nb Nb7 1 0.667 0.333 0.905 1.0 Nb Nb8 1 0.333 0.667 0.350 1.0 Nb Nb9 1 0.667 0.333 0.651 1.0 Nb Nb10 1 0.000 0.000 0.501 1.0 Mo Mo11 1 0.333 0.667 0.096 1.0 O O12 1 0.663 0.831 0.130 1.0 O O13 1 0.169 0.831 0.130 1.0 O O14 1 0.169 0.337 0.130 1.0 O O15 1 0.325 0.163 0.869 1.0 O O16 1 0.837 0.163 0.869 1.0 O O17 1 0.837 0.675 0.869 1.0 O O18 1 0.494 0.506 0.295 1.0 O O19 1 0.494 0.988 0.295 1.0 O O20 1 0.012 0.506 0.295 1.0 O O21 1 0.505 0.495 0.704 1.0 O O22 1 0.505 0.010 0.704 1.0 O O23 1 0.990 0.495 0.704 1.0 O O24 1 0.675 0.837 0.431 1.0 O O25 1 0.163 0.837 0.431 1.0 O O26 1 0.163 0.325 0.431 1.0 O O27 1 0.326 0.163 0.568 1.0 O O28 1 0.837 0.163 0.568 1.0 O O29 1 0.837 0.674 0.568 1.0 O O30 1 0.333 0.667 0.989 1.0 O O31 1 0.667 0.333 0.017 1.0 [/CIF]

GdSi2

P6/mmm

hexagonal

GdSi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. Gd(1) is bonded to twelve equivalent Si(1) atoms to form a mixture of face and edge-sharing GdSi12 cuboctahedra. Si(1) is bonded in a 9-coordinate geometry to six equivalent Gd(1) and three equivalent Si(1) atoms.

GdSi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. Gd(1) is bonded to twelve equivalent Si(1) atoms to form a mixture of face and edge-sharing GdSi12 cuboctahedra. All Gd(1)-Si(1) bond lengths are 3.10 Å. Si(1) is bonded in a 9-coordinate geometry to six equivalent Gd(1) and three equivalent Si(1) atoms. All Si(1)-Si(1) bond lengths are 2.34 Å.

[CIF] data_GdSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.059 _cell_length_b 4.059 _cell_length_c 4.071 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdSi2 _chemical_formula_sum 'Gd1 Si2' _cell_volume 58.102 _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 Gd Gd0 1 0.000 0.000 0.000 1.0 Si Si1 1 0.667 0.333 0.500 1.0 Si Si2 1 0.333 0.667 0.500 1.0 [/CIF]

ZnSn2O4

Cmcm

orthorhombic

ZnSn2O4 crystallizes in the orthorhombic Cmcm space group. Zn(1) is bonded in a distorted water-like geometry to two equivalent O(2) and four equivalent O(1) atoms. Sn(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Zn(1) and three equivalent Sn(1) atoms. In the second O site, O(2) is bonded to two equivalent Zn(1) and two equivalent Sn(1) atoms to form corner-sharing OZn2Sn2 tetrahedra. In the third O site, O(3) is bonded in a square co-planar geometry to four equivalent Sn(1) atoms.

ZnSn2O4 crystallizes in the orthorhombic Cmcm space group. Zn(1) is bonded in a distorted water-like geometry to two equivalent O(2) and four equivalent O(1) atoms. Both Zn(1)-O(2) bond lengths are 2.05 Å. All Zn(1)-O(1) bond lengths are 2.57 Å. Sn(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. The Sn(1)-O(2) bond length is 2.26 Å. Both Sn(1)-O(3) bond lengths are 2.30 Å. There are two shorter (2.23 Å) and one longer (2.34 Å) Sn(1)-O(1) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Zn(1) and three equivalent Sn(1) atoms. In the second O site, O(2) is bonded to two equivalent Zn(1) and two equivalent Sn(1) atoms to form corner-sharing OZn2Sn2 tetrahedra. In the third O site, O(3) is bonded in a square co-planar geometry to four equivalent Sn(1) atoms.

[CIF] data_Zn(SnO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.576 _cell_length_b 5.576 _cell_length_c 11.011 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 146.560 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(SnO2)2 _chemical_formula_sum 'Zn2 Sn4 O8' _cell_volume 188.644 _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 Zn Zn0 1 0.601 0.399 0.750 1.0 Zn Zn1 1 0.399 0.601 0.250 1.0 Sn Sn2 1 0.132 0.868 0.077 1.0 Sn Sn3 1 0.868 0.132 0.923 1.0 Sn Sn4 1 0.132 0.868 0.423 1.0 Sn Sn5 1 0.868 0.132 0.577 1.0 O O6 1 0.772 0.228 0.385 1.0 O O7 1 0.228 0.772 0.615 1.0 O O8 1 0.228 0.772 0.885 1.0 O O9 1 0.772 0.228 0.115 1.0 O O10 1 0.019 0.981 0.250 1.0 O O11 1 0.981 0.019 0.750 1.0 O O12 1 0.500 0.500 0.000 1.0 O O13 1 0.500 0.500 0.500 1.0 [/CIF]

Al45Cr7

C2/m

monoclinic

Al45Cr7 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent Al(7), two equivalent Al(8), four equivalent Al(11), and four equivalent Al(12) atoms to form corner-sharing CrAl12 cuboctahedra. In the second Cr site, Cr(2) is bonded to one Al(3), one Al(4), one Al(7), one Al(9), two equivalent Al(10), two equivalent Al(13), two equivalent Al(15), and two equivalent Al(16) atoms to form distorted CrAl12 cuboctahedra that share a cornercorner with one Cr(1)Al12 cuboctahedra, a cornercorner with one Al(1)Al8Cr4 cuboctahedra, and a faceface with one Al(4)Al9Cr3 cuboctahedra. In the third Cr site, Cr(3) is bonded in a distorted q6 geometry to one Cr(3), one Al(1), one Al(10), one Al(12), one Al(13), one Al(2), one Al(3), one Al(4), one Al(5), one Al(6), and two equivalent Al(14) atoms. There are sixteen inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Cr(3), two equivalent Al(4), two equivalent Al(5), and four equivalent Al(14) atoms to form AlAl8Cr4 cuboctahedra that share corners with two equivalent Cr(2)Al12 cuboctahedra and faces with two equivalent Al(4)Al9Cr3 cuboctahedra. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Cr(3), one Al(3), one Al(5), two equivalent Al(10), two equivalent Al(11), two equivalent Al(12), and two equivalent Al(16) atoms. In the third Al site, Al(3) is bonded in a 13-coordinate geometry to one Cr(2), two equivalent Cr(3), one Al(2), one Al(4), four equivalent Al(10), and four equivalent Al(13) atoms. In the fourth Al site, Al(4) is bonded to one Cr(2), two equivalent Cr(3), one Al(1), one Al(3), one Al(5), two equivalent Al(13), two equivalent Al(14), and two equivalent Al(15) atoms to form distorted AlAl9Cr3 cuboctahedra that share a cornercorner with one Al(4)Al9Cr3 cuboctahedra, a faceface with one Cr(2)Al12 cuboctahedra, and a faceface with one Al(1)Al8Cr4 cuboctahedra. In the fifth Al site, Al(5) is bonded in a 11-coordinate geometry to two equivalent Cr(3), one Al(1), one Al(2), one Al(4), two equivalent Al(11), two equivalent Al(12), two equivalent Al(14), and two equivalent Al(15) atoms. In the sixth Al site, Al(6) is bonded in a 12-coordinate geometry to two equivalent Cr(3), two equivalent Al(10), two equivalent Al(12), two equivalent Al(13), and four equivalent Al(14) atoms. In the seventh Al site, Al(7) is bonded in a 12-coordinate geometry to one Cr(1), one Cr(2), one Al(8), one Al(9), two equivalent Al(10), two equivalent Al(11), two equivalent Al(12), and two equivalent Al(16) atoms. In the eighth Al site, Al(8) is bonded in a 11-coordinate geometry to one Cr(1), one Al(7), one Al(9), two equivalent Al(11), two equivalent Al(12), two equivalent Al(14), and two equivalent Al(15) atoms. In the ninth Al site, Al(9) is bonded in a 11-coordinate geometry to one Cr(2), one Al(7), one Al(8), four equivalent Al(15), and four equivalent Al(16) atoms. In the tenth Al site, Al(10) is bonded in a 12-coordinate geometry to one Cr(2), one Cr(3), one Al(10), one Al(12), one Al(16), one Al(2), one Al(6), one Al(7), two equivalent Al(13), and two equivalent Al(3) atoms. In the eleventh Al site, Al(11) is bonded in a 11-coordinate geometry to one Cr(1), one Al(15), one Al(16), one Al(2), one Al(5), one Al(7), one Al(8), two equivalent Al(11), and two equivalent Al(12) atoms. In the twelfth Al site, Al(12) is bonded in a 12-coordinate geometry to one Cr(1), one Cr(3), one Al(10), one Al(12), one Al(14), one Al(2), one Al(5), one Al(6), one Al(7), one Al(8), and two equivalent Al(11) atoms. In the thirteenth Al site, Al(13) is bonded in a 12-coordinate geometry to one Cr(2), one Cr(3), one Al(13), one Al(14), one Al(15), one Al(16), one Al(4), one Al(6), two equivalent Al(10), and two equivalent Al(3) atoms. In the fourteenth Al site, Al(14) is bonded in a 13-coordinate geometry to two equivalent Cr(3), one Al(1), one Al(12), one Al(13), one Al(15), one Al(4), one Al(5), one Al(8), two equivalent Al(14), and two equivalent Al(6) atoms. In the fifteenth Al site, Al(15) is bonded in a 12-coordinate geometry to one Cr(2), one Al(11), one Al(13), one Al(14), one Al(15), one Al(4), one Al(5), one Al(8), two equivalent Al(16), and two equivalent Al(9) atoms. In the sixteenth Al site, Al(16) is bonded in a 11-coordinate geometry to one Cr(2), one Al(10), one Al(11), one Al(13), one Al(16), one Al(2), one Al(7), two equivalent Al(15), and two equivalent Al(9) atoms.

Al45Cr7 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent Al(7), two equivalent Al(8), four equivalent Al(11), and four equivalent Al(12) atoms to form corner-sharing CrAl12 cuboctahedra. Both Cr(1)-Al(7) bond lengths are 2.55 Å. Both Cr(1)-Al(8) bond lengths are 2.83 Å. All Cr(1)-Al(11) bond lengths are 2.77 Å. All Cr(1)-Al(12) bond lengths are 2.55 Å. In the second Cr site, Cr(2) is bonded to one Al(3), one Al(4), one Al(7), one Al(9), two equivalent Al(10), two equivalent Al(13), two equivalent Al(15), and two equivalent Al(16) atoms to form distorted CrAl12 cuboctahedra that share a cornercorner with one Cr(1)Al12 cuboctahedra, a cornercorner with one Al(1)Al8Cr4 cuboctahedra, and a faceface with one Al(4)Al9Cr3 cuboctahedra. The Cr(2)-Al(3) bond length is 2.84 Å. The Cr(2)-Al(4) bond length is 2.48 Å. The Cr(2)-Al(7) bond length is 2.45 Å. The Cr(2)-Al(9) bond length is 2.57 Å. Both Cr(2)-Al(10) bond lengths are 2.57 Å. Both Cr(2)-Al(13) bond lengths are 2.87 Å. Both Cr(2)-Al(15) bond lengths are 2.67 Å. Both Cr(2)-Al(16) bond lengths are 2.63 Å. In the third Cr site, Cr(3) is bonded in a distorted q6 geometry to one Cr(3), one Al(1), one Al(10), one Al(12), one Al(13), one Al(2), one Al(3), one Al(4), one Al(5), one Al(6), and two equivalent Al(14) atoms. The Cr(3)-Cr(3) bond length is 2.58 Å. The Cr(3)-Al(1) bond length is 2.53 Å. The Cr(3)-Al(10) bond length is 2.50 Å. The Cr(3)-Al(12) bond length is 2.45 Å. The Cr(3)-Al(13) bond length is 2.76 Å. The Cr(3)-Al(2) bond length is 2.65 Å. The Cr(3)-Al(3) bond length is 2.73 Å. The Cr(3)-Al(4) bond length is 2.58 Å. The Cr(3)-Al(5) bond length is 2.75 Å. The Cr(3)-Al(6) bond length is 2.47 Å. There is one shorter (2.75 Å) and one longer (2.76 Å) Cr(3)-Al(14) bond length. There are sixteen inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Cr(3), two equivalent Al(4), two equivalent Al(5), and four equivalent Al(14) atoms to form AlAl8Cr4 cuboctahedra that share corners with two equivalent Cr(2)Al12 cuboctahedra and faces with two equivalent Al(4)Al9Cr3 cuboctahedra. Both Al(1)-Al(4) bond lengths are 2.54 Å. Both Al(1)-Al(5) bond lengths are 2.68 Å. All Al(1)-Al(14) bond lengths are 2.65 Å. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Cr(3), one Al(3), one Al(5), two equivalent Al(10), two equivalent Al(11), two equivalent Al(12), and two equivalent Al(16) atoms. The Al(2)-Al(3) bond length is 2.87 Å. The Al(2)-Al(5) bond length is 2.87 Å. Both Al(2)-Al(10) bond lengths are 2.85 Å. Both Al(2)-Al(11) bond lengths are 2.82 Å. Both Al(2)-Al(12) bond lengths are 2.81 Å. Both Al(2)-Al(16) bond lengths are 2.77 Å. In the third Al site, Al(3) is bonded in a 13-coordinate geometry to one Cr(2), two equivalent Cr(3), one Al(2), one Al(4), four equivalent Al(10), and four equivalent Al(13) atoms. The Al(3)-Al(4) bond length is 2.64 Å. There are two shorter (2.71 Å) and two longer (2.77 Å) Al(3)-Al(10) bond lengths. There are two shorter (2.83 Å) and two longer (3.00 Å) Al(3)-Al(13) bond lengths. In the fourth Al site, Al(4) is bonded to one Cr(2), two equivalent Cr(3), one Al(1), one Al(3), one Al(5), two equivalent Al(13), two equivalent Al(14), and two equivalent Al(15) atoms to form distorted AlAl9Cr3 cuboctahedra that share a cornercorner with one Al(4)Al9Cr3 cuboctahedra, a faceface with one Cr(2)Al12 cuboctahedra, and a faceface with one Al(1)Al8Cr4 cuboctahedra. The Al(4)-Al(5) bond length is 2.82 Å. Both Al(4)-Al(13) bond lengths are 2.71 Å. Both Al(4)-Al(14) bond lengths are 2.79 Å. Both Al(4)-Al(15) bond lengths are 2.70 Å. In the fifth Al site, Al(5) is bonded in a 11-coordinate geometry to two equivalent Cr(3), one Al(1), one Al(2), one Al(4), two equivalent Al(11), two equivalent Al(12), two equivalent Al(14), and two equivalent Al(15) atoms. Both Al(5)-Al(11) bond lengths are 2.79 Å. Both Al(5)-Al(12) bond lengths are 2.71 Å. Both Al(5)-Al(14) bond lengths are 2.82 Å. Both Al(5)-Al(15) bond lengths are 3.13 Å. In the sixth Al site, Al(6) is bonded in a 12-coordinate geometry to two equivalent Cr(3), two equivalent Al(10), two equivalent Al(12), two equivalent Al(13), and four equivalent Al(14) atoms. Both Al(6)-Al(10) bond lengths are 2.87 Å. Both Al(6)-Al(12) bond lengths are 2.81 Å. Both Al(6)-Al(13) bond lengths are 2.84 Å. There are two shorter (2.72 Å) and two longer (2.86 Å) Al(6)-Al(14) bond lengths. In the seventh Al site, Al(7) is bonded in a 12-coordinate geometry to one Cr(1), one Cr(2), one Al(8), one Al(9), two equivalent Al(10), two equivalent Al(11), two equivalent Al(12), and two equivalent Al(16) atoms. The Al(7)-Al(8) bond length is 2.77 Å. The Al(7)-Al(9) bond length is 2.66 Å. Both Al(7)-Al(10) bond lengths are 2.88 Å. Both Al(7)-Al(11) bond lengths are 2.81 Å. Both Al(7)-Al(12) bond lengths are 2.78 Å. Both Al(7)-Al(16) bond lengths are 2.79 Å. In the eighth Al site, Al(8) is bonded in a 11-coordinate geometry to one Cr(1), one Al(7), one Al(9), two equivalent Al(11), two equivalent Al(12), two equivalent Al(14), and two equivalent Al(15) atoms. The Al(8)-Al(9) bond length is 2.74 Å. Both Al(8)-Al(11) bond lengths are 2.95 Å. Both Al(8)-Al(12) bond lengths are 2.83 Å. Both Al(8)-Al(14) bond lengths are 2.74 Å. Both Al(8)-Al(15) bond lengths are 2.75 Å. In the ninth Al site, Al(9) is bonded in a 11-coordinate geometry to one Cr(2), one Al(7), one Al(8), four equivalent Al(15), and four equivalent Al(16) atoms. There are two shorter (2.78 Å) and two longer (2.81 Å) Al(9)-Al(15) bond lengths. There are two shorter (2.65 Å) and two longer (2.88 Å) Al(9)-Al(16) bond lengths. In the tenth Al site, Al(10) is bonded in a 12-coordinate geometry to one Cr(2), one Cr(3), one Al(10), one Al(12), one Al(16), one Al(2), one Al(6), one Al(7), two equivalent Al(13), and two equivalent Al(3) atoms. The Al(10)-Al(10) bond length is 2.80 Å. The Al(10)-Al(12) bond length is 2.92 Å. The Al(10)-Al(16) bond length is 2.76 Å. There is one shorter (2.72 Å) and one longer (2.81 Å) Al(10)-Al(13) bond length. In the eleventh Al site, Al(11) is bonded in a 11-coordinate geometry to one Cr(1), one Al(15), one Al(16), one Al(2), one Al(5), one Al(7), one Al(8), two equivalent Al(11), and two equivalent Al(12) atoms. The Al(11)-Al(15) bond length is 2.79 Å. The Al(11)-Al(16) bond length is 2.77 Å. There is one shorter (2.75 Å) and one longer (2.88 Å) Al(11)-Al(11) bond length. There is one shorter (2.70 Å) and one longer (2.78 Å) Al(11)-Al(12) bond length. In the twelfth Al site, Al(12) is bonded in a 12-coordinate geometry to one Cr(1), one Cr(3), one Al(10), one Al(12), one Al(14), one Al(2), one Al(5), one Al(6), one Al(7), one Al(8), and two equivalent Al(11) atoms. The Al(12)-Al(12) bond length is 2.82 Å. The Al(12)-Al(14) bond length is 2.85 Å. In the thirteenth Al site, Al(13) is bonded in a 12-coordinate geometry to one Cr(2), one Cr(3), one Al(13), one Al(14), one Al(15), one Al(16), one Al(4), one Al(6), two equivalent Al(10), and two equivalent Al(3) atoms. The Al(13)-Al(13) bond length is 2.80 Å. The Al(13)-Al(14) bond length is 2.97 Å. The Al(13)-Al(15) bond length is 2.90 Å. The Al(13)-Al(16) bond length is 2.88 Å. In the fourteenth Al site, Al(14) is bonded in a 13-coordinate geometry to two equivalent Cr(3), one Al(1), one Al(12), one Al(13), one Al(15), one Al(4), one Al(5), one Al(8), two equivalent Al(14), and two equivalent Al(6) atoms. The Al(14)-Al(15) bond length is 3.04 Å. There is one shorter (2.74 Å) and one longer (2.94 Å) Al(14)-Al(14) bond length. In the fifteenth Al site, Al(15) is bonded in a 12-coordinate geometry to one Cr(2), one Al(11), one Al(13), one Al(14), one Al(15), one Al(4), one Al(5), one Al(8), two equivalent Al(16), and two equivalent Al(9) atoms. The Al(15)-Al(15) bond length is 2.89 Å. There is one shorter (2.74 Å) and one longer (2.90 Å) Al(15)-Al(16) bond length. In the sixteenth Al site, Al(16) is bonded in a 11-coordinate geometry to one Cr(2), one Al(10), one Al(11), one Al(13), one Al(16), one Al(2), one Al(7), two equivalent Al(15), and two equivalent Al(9) atoms. The Al(16)-Al(16) bond length is 2.82 Å.

[CIF] data_Al45Cr7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.487 _cell_length_b 10.845 _cell_length_c 10.875 _cell_angle_alpha 106.391 _cell_angle_beta 110.134 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al45Cr7 _chemical_formula_sum 'Al45 Cr7' _cell_volume 790.734 _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 Al Al0 1 0.500 0.500 0.000 1.0 Al Al1 1 0.615 0.228 0.230 1.0 Al Al2 1 0.385 0.772 0.770 1.0 Al Al3 1 0.292 0.514 0.584 1.0 Al Al4 1 0.708 0.486 0.416 1.0 Al Al5 1 0.374 0.367 0.748 1.0 Al Al6 1 0.626 0.633 0.252 1.0 Al Al7 1 0.523 0.757 0.045 1.0 Al Al8 1 0.477 0.243 0.955 1.0 Al Al9 1 0.081 0.441 0.161 1.0 Al Al10 1 0.919 0.559 0.839 1.0 Al Al11 1 0.129 0.113 0.258 1.0 Al Al12 1 0.871 0.887 0.742 1.0 Al Al13 1 0.089 0.845 0.179 1.0 Al Al14 1 0.911 0.155 0.821 1.0 Al Al15 1 0.224 0.992 0.449 1.0 Al Al16 1 0.776 0.008 0.551 1.0 Al Al17 1 0.994 0.355 0.363 1.0 Al Al18 1 0.632 0.645 0.637 1.0 Al Al19 1 0.006 0.645 0.637 1.0 Al Al20 1 0.368 0.355 0.363 1.0 Al Al21 1 0.753 0.991 0.138 1.0 Al Al22 1 0.615 0.009 0.862 1.0 Al Al23 1 0.247 0.009 0.862 1.0 Al Al24 1 0.385 0.991 0.138 1.0 Al Al25 1 0.776 0.795 0.928 1.0 Al Al26 1 0.848 0.205 0.072 1.0 Al Al27 1 0.224 0.205 0.072 1.0 Al Al28 1 0.152 0.795 0.928 1.0 Al Al29 1 0.997 0.382 0.620 1.0 Al Al30 1 0.377 0.618 0.380 1.0 Al Al31 1 0.003 0.618 0.380 1.0 Al Al32 1 0.623 0.382 0.620 1.0 Al Al33 1 0.849 0.622 0.091 1.0 Al Al34 1 0.758 0.378 0.909 1.0 Al Al35 1 0.151 0.378 0.909 1.0 Al Al36 1 0.242 0.622 0.091 1.0 Al Al37 1 0.858 0.854 0.330 1.0 Al Al38 1 0.528 0.146 0.670 1.0 Al Al39 1 0.142 0.146 0.670 1.0 Al Al40 1 0.472 0.854 0.330 1.0 Al Al41 1 0.895 0.134 0.413 1.0 Al Al42 1 0.482 0.866 0.587 1.0 Al Al43 1 0.105 0.866 0.587 1.0 Al Al44 1 0.518 0.134 0.413 1.0 Cr Cr45 1 0.000 0.000 0.000 1.0 Cr Cr46 1 0.251 0.239 0.501 1.0 Cr Cr47 1 0.749 0.761 0.499 1.0 Cr Cr48 1 0.757 0.418 0.170 1.0 Cr Cr49 1 0.587 0.582 0.830 1.0 Cr Cr50 1 0.243 0.582 0.830 1.0 Cr Cr51 1 0.413 0.418 0.170 1.0 [/CIF]

NbFeSi

Cmcm

orthorhombic

NbFeSi crystallizes in the orthorhombic Cmcm space group. Nb(1) is bonded in a 11-coordinate geometry to six equivalent Fe(1) and five equivalent Si(1) atoms. Fe(1) is bonded to six equivalent Nb(1), two equivalent Fe(1), and four equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing FeNb6Fe2Si4 cuboctahedra. Si(1) is bonded in a 9-coordinate geometry to five equivalent Nb(1) and four equivalent Fe(1) atoms.

NbFeSi crystallizes in the orthorhombic Cmcm space group. Nb(1) is bonded in a 11-coordinate geometry to six equivalent Fe(1) and five equivalent Si(1) atoms. There are four shorter (2.92 Å) and two longer (2.94 Å) Nb(1)-Fe(1) bond lengths. There are a spread of Nb(1)-Si(1) bond distances ranging from 2.62-2.74 Å. Fe(1) is bonded to six equivalent Nb(1), two equivalent Fe(1), and four equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing FeNb6Fe2Si4 cuboctahedra. Both Fe(1)-Fe(1) bond lengths are 2.48 Å. All Fe(1)-Si(1) bond lengths are 2.32 Å. Si(1) is bonded in a 9-coordinate geometry to five equivalent Nb(1) and four equivalent Fe(1) atoms.

[CIF] data_NbFeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.939 _cell_length_b 4.939 _cell_length_c 4.954 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 137.194 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbFeSi _chemical_formula_sum 'Nb2 Fe2 Si2' _cell_volume 82.134 _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 0.290 0.710 0.750 1.0 Nb Nb1 1 0.710 0.290 0.250 1.0 Fe Fe2 1 0.000 0.000 0.500 1.0 Fe Fe3 1 0.000 0.000 0.000 1.0 Si Si4 1 0.417 0.583 0.250 1.0 Si Si5 1 0.583 0.417 0.750 1.0 [/CIF]

UNi2Al3

P6/mmm

hexagonal

UNi2Al3 crystallizes in the hexagonal P6/mmm space group. U(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to three equivalent U(1) and six equivalent Al(1) atoms. Al(1) is bonded in a 4-coordinate geometry to four equivalent Ni(1) atoms.

UNi2Al3 crystallizes in the hexagonal P6/mmm space group. U(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) atoms. All U(1)-Ni(1) bond lengths are 2.97 Å. Ni(1) is bonded in a 9-coordinate geometry to three equivalent U(1) and six equivalent Al(1) atoms. All Ni(1)-Al(1) bond lengths are 2.50 Å. Al(1) is bonded in a 4-coordinate geometry to four equivalent Ni(1) atoms.

[CIF] data_UAl3Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.147 _cell_length_b 5.147 _cell_length_c 4.032 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UAl3Ni2 _chemical_formula_sum 'U1 Al3 Ni2' _cell_volume 92.510 _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 U U0 1 0.000 0.000 0.000 1.0 Al Al1 1 0.000 0.500 0.500 1.0 Al Al2 1 0.500 0.500 0.500 1.0 Al Al3 1 0.500 0.000 0.500 1.0 Ni Ni4 1 0.333 0.667 0.000 1.0 Ni Ni5 1 0.667 0.333 0.000 1.0 [/CIF]

MnNi6Al

P4/mmm

tetragonal

MnNi6Al is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. Mn(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(3) atoms to form MnNi12 cuboctahedra that share corners with four equivalent Mn(1)Ni12 cuboctahedra, corners with eight equivalent Al(1)Ni12 cuboctahedra, edges with eight equivalent Ni(1)Al4Ni8 cuboctahedra, edges with sixteen equivalent Ni(3)Mn2Al2Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, faces with four equivalent Mn(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Mn4Ni8 cuboctahedra, and faces with eight equivalent Ni(3)Mn2Al2Ni8 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to eight equivalent Ni(3) and four equivalent Al(1) atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(1)Al4Ni8 cuboctahedra, corners with eight equivalent Ni(2)Mn4Ni8 cuboctahedra, edges with eight equivalent Mn(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(3)Mn2Al2Ni8 cuboctahedra, faces with two equivalent Ni(2)Mn4Ni8 cuboctahedra, faces with four equivalent Ni(1)Al4Ni8 cuboctahedra, faces with four equivalent Al(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(3)Mn2Al2Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Mn(1) and eight equivalent Ni(3) atoms to form NiMn4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Mn4Ni8 cuboctahedra, corners with eight equivalent Ni(1)Al4Ni8 cuboctahedra, edges with eight equivalent Al(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(3)Mn2Al2Ni8 cuboctahedra, faces with two equivalent Ni(1)Al4Ni8 cuboctahedra, faces with four equivalent Mn(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Mn4Ni8 cuboctahedra, and faces with eight equivalent Ni(3)Mn2Al2Ni8 cuboctahedra. In the third Ni site, Ni(3) is bonded to two equivalent Mn(1), two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(3), and two equivalent Al(1) atoms to form distorted NiMn2Al2Ni8 cuboctahedra that share corners with twelve equivalent Ni(3)Mn2Al2Ni8 cuboctahedra, edges with four equivalent Mn(1)Ni12 cuboctahedra, edges with four equivalent Ni(1)Al4Ni8 cuboctahedra, edges with four equivalent Ni(2)Mn4Ni8 cuboctahedra, edges with four equivalent Al(1)Ni12 cuboctahedra, edges with eight equivalent Ni(3)Mn2Al2Ni8 cuboctahedra, faces with two equivalent Mn(1)Ni12 cuboctahedra, faces with two equivalent Ni(1)Al4Ni8 cuboctahedra, faces with two equivalent Ni(2)Mn4Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, and faces with ten equivalent Ni(3)Mn2Al2Ni8 cuboctahedra. Al(1) is bonded to four equivalent Ni(1) and eight equivalent Ni(3) atoms to form AlNi12 cuboctahedra that share corners with four equivalent Al(1)Ni12 cuboctahedra, corners with eight equivalent Mn(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Mn4Ni8 cuboctahedra, edges with sixteen equivalent Ni(3)Mn2Al2Ni8 cuboctahedra, faces with two equivalent Mn(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Al4Ni8 cuboctahedra, faces with four equivalent Al(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(3)Mn2Al2Ni8 cuboctahedra.

MnNi6Al is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. Mn(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(3) atoms to form MnNi12 cuboctahedra that share corners with four equivalent Mn(1)Ni12 cuboctahedra, corners with eight equivalent Al(1)Ni12 cuboctahedra, edges with eight equivalent Ni(1)Al4Ni8 cuboctahedra, edges with sixteen equivalent Ni(3)Mn2Al2Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, faces with four equivalent Mn(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Mn4Ni8 cuboctahedra, and faces with eight equivalent Ni(3)Mn2Al2Ni8 cuboctahedra. All Mn(1)-Ni(2) bond lengths are 2.49 Å. All Mn(1)-Ni(3) bond lengths are 2.46 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to eight equivalent Ni(3) and four equivalent Al(1) atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(1)Al4Ni8 cuboctahedra, corners with eight equivalent Ni(2)Mn4Ni8 cuboctahedra, edges with eight equivalent Mn(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(3)Mn2Al2Ni8 cuboctahedra, faces with two equivalent Ni(2)Mn4Ni8 cuboctahedra, faces with four equivalent Ni(1)Al4Ni8 cuboctahedra, faces with four equivalent Al(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(3)Mn2Al2Ni8 cuboctahedra. All Ni(1)-Ni(3) bond lengths are 2.54 Å. All Ni(1)-Al(1) bond lengths are 2.49 Å. In the second Ni site, Ni(2) is bonded to four equivalent Mn(1) and eight equivalent Ni(3) atoms to form NiMn4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Mn4Ni8 cuboctahedra, corners with eight equivalent Ni(1)Al4Ni8 cuboctahedra, edges with eight equivalent Al(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(3)Mn2Al2Ni8 cuboctahedra, faces with two equivalent Ni(1)Al4Ni8 cuboctahedra, faces with four equivalent Mn(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Mn4Ni8 cuboctahedra, and faces with eight equivalent Ni(3)Mn2Al2Ni8 cuboctahedra. All Ni(2)-Ni(3) bond lengths are 2.46 Å. In the third Ni site, Ni(3) is bonded to two equivalent Mn(1), two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(3), and two equivalent Al(1) atoms to form distorted NiMn2Al2Ni8 cuboctahedra that share corners with twelve equivalent Ni(3)Mn2Al2Ni8 cuboctahedra, edges with four equivalent Mn(1)Ni12 cuboctahedra, edges with four equivalent Ni(1)Al4Ni8 cuboctahedra, edges with four equivalent Ni(2)Mn4Ni8 cuboctahedra, edges with four equivalent Al(1)Ni12 cuboctahedra, edges with eight equivalent Ni(3)Mn2Al2Ni8 cuboctahedra, faces with two equivalent Mn(1)Ni12 cuboctahedra, faces with two equivalent Ni(1)Al4Ni8 cuboctahedra, faces with two equivalent Ni(2)Mn4Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, and faces with ten equivalent Ni(3)Mn2Al2Ni8 cuboctahedra. All Ni(3)-Ni(3) bond lengths are 2.49 Å. Both Ni(3)-Al(1) bond lengths are 2.54 Å. Al(1) is bonded to four equivalent Ni(1) and eight equivalent Ni(3) atoms to form AlNi12 cuboctahedra that share corners with four equivalent Al(1)Ni12 cuboctahedra, corners with eight equivalent Mn(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Mn4Ni8 cuboctahedra, edges with sixteen equivalent Ni(3)Mn2Al2Ni8 cuboctahedra, faces with two equivalent Mn(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Al4Ni8 cuboctahedra, faces with four equivalent Al(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(3)Mn2Al2Ni8 cuboctahedra.

[CIF] data_MnAlNi6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.524 _cell_length_b 3.524 _cell_length_c 7.094 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlNi6 _chemical_formula_sum 'Mn1 Al1 Ni6' _cell_volume 88.081 _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 Mn Mn0 1 0.000 0.000 0.500 1.0 Al Al1 1 0.000 0.000 0.000 1.0 Ni Ni2 1 0.500 0.500 0.000 1.0 Ni Ni3 1 0.500 0.500 0.500 1.0 Ni Ni4 1 0.500 0.000 0.258 1.0 Ni Ni5 1 0.500 0.000 0.742 1.0 Ni Ni6 1 0.000 0.500 0.258 1.0 Ni Ni7 1 0.000 0.500 0.742 1.0 [/CIF]

Ba4MnN4

P-1

triclinic

Ba4MnN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one N(4) and two equivalent N(2) atoms. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(4) atoms. Mn(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Mn(1) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one Mn(1) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), two equivalent Ba(1), and one Mn(1) atom. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(4), and one Mn(1) atom.

Ba4MnN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(3) atoms. The Ba(1)-N(1) bond length is 3.01 Å. There is one shorter (2.73 Å) and one longer (2.77 Å) Ba(1)-N(2) bond length. There is one shorter (2.86 Å) and one longer (3.05 Å) Ba(1)-N(3) bond length. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one N(4) and two equivalent N(2) atoms. The Ba(2)-N(4) bond length is 2.66 Å. There is one shorter (2.65 Å) and one longer (2.89 Å) Ba(2)-N(2) bond length. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(1) atoms. The Ba(3)-N(3) bond length is 2.92 Å. The Ba(3)-N(4) bond length is 3.12 Å. There is one shorter (2.62 Å) and one longer (2.83 Å) Ba(3)-N(1) bond length. In the fourth Ba site, Ba(4) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(4) atoms. The Ba(4)-N(3) bond length is 3.14 Å. There is one shorter (2.96 Å) and one longer (3.06 Å) Ba(4)-N(1) bond length. There is one shorter (2.71 Å) and one longer (2.78 Å) Ba(4)-N(4) bond length. Mn(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Mn(1)-N(1) bond length is 1.77 Å. The Mn(1)-N(2) bond length is 1.77 Å. The Mn(1)-N(3) bond length is 1.75 Å. The Mn(1)-N(4) bond length is 1.75 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Mn(1) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one Mn(1) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), two equivalent Ba(1), and one Mn(1) atom. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(4), and one Mn(1) atom.

[CIF] data_Ba4MnN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.468 _cell_length_b 7.416 _cell_length_c 9.424 _cell_angle_alpha 75.039 _cell_angle_beta 93.718 _cell_angle_gamma 83.572 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4MnN4 _chemical_formula_sum 'Ba8 Mn2 N8' _cell_volume 431.897 _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 Ba Ba0 1 0.760 0.521 0.107 1.0 Ba Ba1 1 0.240 0.479 0.893 1.0 Ba Ba2 1 0.757 0.103 0.909 1.0 Ba Ba3 1 0.243 0.897 0.091 1.0 Ba Ba4 1 0.766 0.429 0.571 1.0 Ba Ba5 1 0.234 0.571 0.429 1.0 Ba Ba6 1 0.265 0.972 0.628 1.0 Ba Ba7 1 0.735 0.028 0.372 1.0 Mn Mn8 1 0.798 0.775 0.739 1.0 Mn Mn9 1 0.202 0.225 0.261 1.0 N N10 1 0.966 0.699 0.619 1.0 N N11 1 0.034 0.301 0.381 1.0 N N12 1 0.951 0.772 0.902 1.0 N N13 1 0.049 0.228 0.098 1.0 N N14 1 0.605 0.626 0.779 1.0 N N15 1 0.395 0.374 0.221 1.0 N N16 1 0.313 0.991 0.342 1.0 N N17 1 0.687 0.009 0.658 1.0 [/CIF]

CoPO4

Pca2_1

orthorhombic

CoPO4 crystallizes in the orthorhombic Pca2_1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form CoO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form CoO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra and corners with two equivalent Co(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra and corners with two equivalent Co(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Co(2) and one P(2) atom.

CoPO4 crystallizes in the orthorhombic Pca2_1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form CoO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Co(1)-O(1) bond length is 1.85 Å. The Co(1)-O(2) bond length is 1.86 Å. The Co(1)-O(4) bond length is 1.86 Å. The Co(1)-O(7) bond length is 1.86 Å. In the second Co site, Co(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form CoO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Co(2)-O(3) bond length is 1.87 Å. The Co(2)-O(5) bond length is 1.85 Å. The Co(2)-O(6) bond length is 1.86 Å. The Co(2)-O(8) bond length is 1.86 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra and corners with two equivalent Co(2)O4 tetrahedra. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra and corners with two equivalent Co(2)O4 tetrahedra. The P(2)-O(4) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.55 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Co(2) and one P(2) atom.

[CIF] data_CoPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.229 _cell_length_b 10.465 _cell_length_c 13.472 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoPO4 _chemical_formula_sum 'Co8 P8 O32' _cell_volume 737.208 _cell_formula_units_Z 8 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 Co Co0 1 0.928 0.033 0.498 1.0 Co Co1 1 0.553 0.215 0.249 1.0 Co Co2 1 0.553 0.285 0.749 1.0 Co Co3 1 0.928 0.467 0.998 1.0 Co Co4 1 0.072 0.533 0.498 1.0 Co Co5 1 0.447 0.715 0.249 1.0 Co Co6 1 0.447 0.785 0.749 1.0 Co Co7 1 0.072 0.967 0.998 1.0 P P8 1 0.436 0.033 0.624 1.0 P P9 1 0.049 0.220 0.873 1.0 P P10 1 0.049 0.280 0.373 1.0 P P11 1 0.436 0.467 0.124 1.0 P P12 1 0.564 0.533 0.624 1.0 P P13 1 0.951 0.720 0.873 1.0 P P14 1 0.951 0.780 0.373 1.0 P P15 1 0.564 0.967 0.124 1.0 O O16 1 0.852 0.993 0.104 1.0 O O17 1 0.410 0.004 0.030 1.0 O O18 1 0.487 0.045 0.217 1.0 O O19 1 0.004 0.076 0.891 1.0 O O20 1 0.483 0.177 0.644 1.0 O O21 1 0.898 0.238 0.279 1.0 O O22 1 0.960 0.205 0.466 1.0 O O23 1 0.338 0.245 0.855 1.0 O O24 1 0.338 0.255 0.355 1.0 O O25 1 0.960 0.295 0.966 1.0 O O26 1 0.898 0.262 0.779 1.0 O O27 1 0.483 0.323 0.144 1.0 O O28 1 0.004 0.424 0.391 1.0 O O29 1 0.487 0.455 0.717 1.0 O O30 1 0.410 0.496 0.530 1.0 O O31 1 0.852 0.507 0.604 1.0 O O32 1 0.148 0.493 0.104 1.0 O O33 1 0.590 0.504 0.030 1.0 O O34 1 0.513 0.545 0.217 1.0 O O35 1 0.996 0.576 0.891 1.0 O O36 1 0.517 0.677 0.644 1.0 O O37 1 0.102 0.738 0.279 1.0 O O38 1 0.040 0.705 0.466 1.0 O O39 1 0.662 0.745 0.855 1.0 O O40 1 0.662 0.755 0.355 1.0 O O41 1 0.040 0.795 0.966 1.0 O O42 1 0.102 0.762 0.779 1.0 O O43 1 0.517 0.823 0.144 1.0 O O44 1 0.996 0.924 0.391 1.0 O O45 1 0.513 0.955 0.717 1.0 O O46 1 0.590 0.996 0.530 1.0 O O47 1 0.148 0.007 0.604 1.0 [/CIF]

LiTmSiO4

Pnma

orthorhombic

LiTmSiO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Tm(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Tm(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-66°. Tm(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TmO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Tm(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-66°. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Tm(1)O6 octahedra, an edgeedge with one Tm(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Tm(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Tm(1), and one Si(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Tm(1), and one Si(1) atom.

LiTmSiO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Tm(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Tm(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-66°. Both Li(1)-O(1) bond lengths are 2.24 Å. Both Li(1)-O(2) bond lengths are 2.27 Å. Both Li(1)-O(3) bond lengths are 2.18 Å. Tm(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TmO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Tm(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-66°. The Tm(1)-O(2) bond length is 2.26 Å. The Tm(1)-O(3) bond length is 2.19 Å. There are two shorter (2.21 Å) and two longer (2.30 Å) Tm(1)-O(1) bond lengths. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Tm(1)O6 octahedra, an edgeedge with one Tm(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. The Si(1)-O(2) bond length is 1.62 Å. The Si(1)-O(3) bond length is 1.64 Å. Both Si(1)-O(1) bond lengths are 1.68 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Tm(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Tm(1), and one Si(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Tm(1), and one Si(1) atom.

[CIF] data_LiTmSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.939 _cell_length_b 6.267 _cell_length_c 10.848 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTmSiO4 _chemical_formula_sum 'Li4 Tm4 Si4 O16' _cell_volume 335.779 _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 0.000 0.000 0.000 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Li Li2 1 0.000 0.500 0.000 1.0 Li Li3 1 0.500 0.500 0.500 1.0 Tm Tm4 1 0.980 0.750 0.277 1.0 Tm Tm5 1 0.520 0.750 0.777 1.0 Tm Tm6 1 0.020 0.250 0.723 1.0 Tm Tm7 1 0.480 0.250 0.223 1.0 Si Si8 1 0.417 0.750 0.088 1.0 Si Si9 1 0.083 0.750 0.588 1.0 Si Si10 1 0.583 0.250 0.912 1.0 Si Si11 1 0.917 0.250 0.412 1.0 O O12 1 0.226 0.545 0.663 1.0 O O13 1 0.774 0.455 0.337 1.0 O O14 1 0.274 0.545 0.163 1.0 O O15 1 0.226 0.955 0.663 1.0 O O16 1 0.726 0.045 0.837 1.0 O O17 1 0.255 0.250 0.902 1.0 O O18 1 0.726 0.455 0.837 1.0 O O19 1 0.774 0.045 0.337 1.0 O O20 1 0.745 0.750 0.098 1.0 O O21 1 0.245 0.250 0.402 1.0 O O22 1 0.713 0.250 0.051 1.0 O O23 1 0.755 0.750 0.598 1.0 O O24 1 0.787 0.250 0.551 1.0 O O25 1 0.213 0.750 0.449 1.0 O O26 1 0.287 0.750 0.949 1.0 O O27 1 0.274 0.955 0.163 1.0 [/CIF]

Sn(PO3)4

C2/c

monoclinic

Sn(PO3)4 crystallizes in the monoclinic C2/c space group. Sn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. 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(6) atom to form PO4 tetrahedra that share a cornercorner with one Sn(1)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-48°. There are six 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(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Sn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one P(1) atom.

Sn(PO3)4 crystallizes in the monoclinic C2/c space group. Sn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. Both Sn(1)-O(2) bond lengths are 2.10 Å. Both Sn(1)-O(3) bond lengths are 2.04 Å. Both Sn(1)-O(4) bond lengths are 2.08 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(6) atom to form PO4 tetrahedra that share a cornercorner with one Sn(1)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The P(1)-O(1) bond length is 1.66 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.63 Å. The P(1)-O(6) bond length is 1.45 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-48°. The P(2)-O(1) bond length is 1.59 Å. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.59 Å. There are six 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(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Sn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one P(1) atom.

[CIF] data_Sn(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.545 _cell_length_b 7.545 _cell_length_c 10.129 _cell_angle_alpha 67.997 _cell_angle_beta 67.997 _cell_angle_gamma 66.996 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn(PO3)4 _chemical_formula_sum 'Sn2 P8 O24' _cell_volume 474.202 _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 Sn Sn0 1 0.500 0.000 0.000 1.0 Sn Sn1 1 0.000 0.500 0.500 1.0 P P2 1 0.748 0.259 0.470 1.0 P P3 1 0.741 0.252 0.030 1.0 P P4 1 0.691 0.659 0.816 1.0 P P5 1 0.259 0.748 0.970 1.0 P P6 1 0.252 0.741 0.530 1.0 P P7 1 0.341 0.309 0.684 1.0 P P8 1 0.659 0.691 0.316 1.0 P P9 1 0.309 0.341 0.184 1.0 O O10 1 0.663 0.467 0.348 1.0 O O11 1 0.203 0.348 0.342 1.0 O O12 1 0.797 0.652 0.658 1.0 O O13 1 0.813 0.329 0.566 1.0 O O14 1 0.329 0.813 0.066 1.0 O O15 1 0.467 0.663 0.848 1.0 O O16 1 0.304 0.164 0.150 1.0 O O17 1 0.210 0.540 0.075 1.0 O O18 1 0.540 0.210 0.575 1.0 O O19 1 0.101 0.876 0.898 1.0 O O20 1 0.337 0.533 0.652 1.0 O O21 1 0.348 0.203 0.842 1.0 O O22 1 0.836 0.696 0.350 1.0 O O23 1 0.124 0.899 0.602 1.0 O O24 1 0.876 0.101 0.398 1.0 O O25 1 0.671 0.187 0.934 1.0 O O26 1 0.652 0.797 0.158 1.0 O O27 1 0.187 0.671 0.434 1.0 O O28 1 0.899 0.124 0.102 1.0 O O29 1 0.460 0.790 0.425 1.0 O O30 1 0.790 0.460 0.925 1.0 O O31 1 0.696 0.836 0.850 1.0 O O32 1 0.533 0.337 0.152 1.0 O O33 1 0.164 0.304 0.650 1.0 [/CIF]

CsAu(O3I)4

C2

monoclinic

CsAu(O3I)4 crystallizes in the monoclinic C2 space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(6), and four equivalent O(4) atoms. Au(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Au(1), and one I(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), one I(1), and one I(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one I(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one I(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cs(1), one Au(1), and one I(2) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(6) atom.

CsAu(O3I)4 crystallizes in the monoclinic C2 space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(6), and four equivalent O(4) atoms. Both Cs(1)-O(1) bond lengths are 3.26 Å. Both Cs(1)-O(2) bond lengths are 3.06 Å. Both Cs(1)-O(3) bond lengths are 3.30 Å. Both Cs(1)-O(6) bond lengths are 3.62 Å. There are two shorter (3.12 Å) and two longer (3.65 Å) Cs(1)-O(4) bond lengths. Au(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. Both Au(1)-O(1) bond lengths are 2.01 Å. Both Au(1)-O(6) bond lengths are 2.03 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Au(1), and one I(1) atom. The O(1)-I(1) bond length is 1.92 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), one I(1), and one I(2) atom. The O(2)-I(1) bond length is 1.82 Å. The O(2)-I(2) bond length is 2.65 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(1) and one I(1) atom. The O(3)-I(1) bond length is 1.82 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one I(2) atom. The O(4)-I(2) bond length is 1.81 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one I(2) atom. The O(5)-I(2) bond length is 1.82 Å. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cs(1), one Au(1), and one I(2) atom. The O(6)-I(2) bond length is 1.93 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(6) atom.

[CIF] data_CsAu(IO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.878 _cell_length_b 7.668 _cell_length_c 8.689 _cell_angle_alpha 107.525 _cell_angle_beta 90.000 _cell_angle_gamma 112.537 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAu(IO3)4 _chemical_formula_sum 'Cs1 Au1 I4 O12' _cell_volume 342.012 _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 Cs Cs0 1 0.041 0.000 0.000 1.0 Au Au1 1 0.236 0.000 0.500 1.0 I I2 1 0.286 0.640 0.169 1.0 I I3 1 0.646 0.360 0.831 1.0 I I4 1 0.676 0.302 0.349 1.0 I I5 1 0.374 0.698 0.651 1.0 O O6 1 0.119 0.807 0.272 1.0 O O7 1 0.312 0.193 0.728 1.0 O O8 1 0.082 0.414 0.208 1.0 O O9 1 0.668 0.586 0.792 1.0 O O10 1 0.143 0.597 0.968 1.0 O O11 1 0.546 0.403 0.032 1.0 O O12 1 0.624 0.062 0.202 1.0 O O13 1 0.562 0.938 0.798 1.0 O O14 1 0.834 0.300 0.528 1.0 O O15 1 0.535 0.700 0.472 1.0 O O16 1 0.348 0.235 0.415 1.0 O O17 1 0.113 0.765 0.585 1.0 [/CIF]

NbGeAs

P4/nmm

tetragonal

NbGeAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Nb(1) is bonded in a 9-coordinate geometry to four equivalent Ge(1) and five equivalent As(1) atoms. Ge(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent Ge(1) atoms. As(1) is bonded in a 5-coordinate geometry to five equivalent Nb(1) atoms.

NbGeAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Nb(1) is bonded in a 9-coordinate geometry to four equivalent Ge(1) and five equivalent As(1) atoms. All Nb(1)-Ge(1) bond lengths are 2.75 Å. There are four shorter (2.74 Å) and one longer (2.77 Å) Nb(1)-As(1) bond length. Ge(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent Ge(1) atoms. All Ge(1)-Ge(1) bond lengths are 2.54 Å. As(1) is bonded in a 5-coordinate geometry to five equivalent Nb(1) atoms.

[CIF] data_NbGeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.592 _cell_length_b 3.592 _cell_length_c 7.971 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGeAs _chemical_formula_sum 'Nb2 Ge2 As2' _cell_volume 102.867 _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 0.750 0.750 0.738 1.0 Nb Nb1 1 0.250 0.250 0.262 1.0 Ge Ge2 1 0.750 0.250 0.000 1.0 Ge Ge3 1 0.250 0.750 0.000 1.0 As As4 1 0.750 0.750 0.391 1.0 As As5 1 0.250 0.250 0.609 1.0 [/CIF]

Rb2NaDyCl6

Fm-3m

cubic

Rb2NaDyCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent Na(1)Cl6 octahedra, and faces with four equivalent Dy(1)Cl6 octahedra. Na(1) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with six equivalent Dy(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Dy(1) is bonded to six equivalent Cl(1) atoms to form DyCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Na(1), and one Dy(1) atom.

Rb2NaDyCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent Na(1)Cl6 octahedra, and faces with four equivalent Dy(1)Cl6 octahedra. All Rb(1)-Cl(1) bond lengths are 3.75 Å. Na(1) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with six equivalent Dy(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Na(1)-Cl(1) bond lengths are 2.69 Å. Dy(1) is bonded to six equivalent Cl(1) atoms to form DyCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Dy(1)-Cl(1) bond lengths are 2.61 Å. Cl(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Na(1), and one Dy(1) atom.

[CIF] data_Rb2NaDyCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.503 _cell_length_b 7.503 _cell_length_c 7.503 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NaDyCl6 _chemical_formula_sum 'Rb2 Na1 Dy1 Cl6' _cell_volume 298.666 _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 Rb Rb0 1 0.750 0.750 0.750 1.0 Rb Rb1 1 0.250 0.250 0.250 1.0 Na Na2 1 0.500 0.500 0.500 1.0 Dy Dy3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.754 0.246 0.246 1.0 Cl Cl5 1 0.246 0.246 0.754 1.0 Cl Cl6 1 0.246 0.754 0.754 1.0 Cl Cl7 1 0.246 0.754 0.246 1.0 Cl Cl8 1 0.754 0.246 0.754 1.0 Cl Cl9 1 0.754 0.754 0.246 1.0 [/CIF]

Ce2O2FeSe2

Cmc2_1

orthorhombic

Ce2O2FeSe2 crystallizes in the orthorhombic Cmc2_1 space group. There are four inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 4-coordinate geometry to two equivalent Se(1), two equivalent Se(4), one O(2), one O(3), and two equivalent O(1) atoms. In the second Ce site, Ce(2) is bonded in a 4-coordinate geometry to two equivalent Se(2), two equivalent Se(4), one O(1), one O(4), and two equivalent O(2) atoms. In the third Ce site, Ce(3) is bonded in a 3-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(2), one O(1), and two equivalent O(3) atoms. In the fourth Ce site, Ce(4) is bonded in a 3-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(2), one O(2), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted linear geometry to two equivalent Se(3), two equivalent Se(4), one O(3), and one O(4) atom. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(4), and two equivalent Se(3) atoms to form distorted corner-sharing FeSe4 tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to two equivalent Ce(1), two equivalent Ce(3), two equivalent Ce(4), and one Fe(2) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Ce(2), two equivalent Ce(3), and two equivalent Ce(4) atoms. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one Ce(3), one Ce(4), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the fourth Se site, Se(4) is bonded in a 7-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), one Fe(2), and two equivalent Fe(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ce(2), one Ce(3), and two equivalent Ce(1) atoms to form OCe4 tetrahedra that share a cornercorner with one O(4)Ce3Fe tetrahedra, corners with two equivalent O(1)Ce4 tetrahedra, edges with two equivalent O(3)Ce3Fe tetrahedra, and edges with two equivalent O(2)Ce4 tetrahedra. In the second O site, O(2) is bonded to one Ce(1), one Ce(4), and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share a cornercorner with one O(3)Ce3Fe tetrahedra, corners with two equivalent O(2)Ce4 tetrahedra, edges with two equivalent O(4)Ce3Fe tetrahedra, and edges with two equivalent O(1)Ce4 tetrahedra. In the third O site, O(3) is bonded to one Ce(1), two equivalent Ce(3), and one Fe(1) atom to form OCe3Fe tetrahedra that share a cornercorner with one O(4)Ce3Fe tetrahedra, a cornercorner with one O(2)Ce4 tetrahedra, corners with two equivalent O(3)Ce3Fe tetrahedra, and edges with two equivalent O(1)Ce4 tetrahedra. In the fourth O site, O(4) is bonded to one Ce(2), two equivalent Ce(4), and one Fe(1) atom to form OCe3Fe tetrahedra that share a cornercorner with one O(3)Ce3Fe tetrahedra, a cornercorner with one O(1)Ce4 tetrahedra, corners with two equivalent O(4)Ce3Fe tetrahedra, and edges with two equivalent O(2)Ce4 tetrahedra.

Ce2O2FeSe2 crystallizes in the orthorhombic Cmc2_1 space group. There are four inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 4-coordinate geometry to two equivalent Se(1), two equivalent Se(4), one O(2), one O(3), and two equivalent O(1) atoms. Both Ce(1)-Se(1) bond lengths are 3.20 Å. Both Ce(1)-Se(4) bond lengths are 3.43 Å. The Ce(1)-O(2) bond length is 2.35 Å. The Ce(1)-O(3) bond length is 2.41 Å. Both Ce(1)-O(1) bond lengths are 2.32 Å. In the second Ce site, Ce(2) is bonded in a 4-coordinate geometry to two equivalent Se(2), two equivalent Se(4), one O(1), one O(4), and two equivalent O(2) atoms. Both Ce(2)-Se(2) bond lengths are 3.19 Å. Both Ce(2)-Se(4) bond lengths are 3.38 Å. The Ce(2)-O(1) bond length is 2.38 Å. The Ce(2)-O(4) bond length is 2.45 Å. Both Ce(2)-O(2) bond lengths are 2.36 Å. In the third Ce site, Ce(3) is bonded in a 3-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(2), one O(1), and two equivalent O(3) atoms. The Ce(3)-Se(3) bond length is 3.15 Å. Both Ce(3)-Se(1) bond lengths are 3.22 Å. Both Ce(3)-Se(2) bond lengths are 3.25 Å. The Ce(3)-O(1) bond length is 2.33 Å. Both Ce(3)-O(3) bond lengths are 2.37 Å. In the fourth Ce site, Ce(4) is bonded in a 3-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(2), one O(2), and two equivalent O(4) atoms. The Ce(4)-Se(3) bond length is 3.07 Å. Both Ce(4)-Se(1) bond lengths are 3.33 Å. Both Ce(4)-Se(2) bond lengths are 3.21 Å. The Ce(4)-O(2) bond length is 2.34 Å. Both Ce(4)-O(4) bond lengths are 2.36 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted linear geometry to two equivalent Se(3), two equivalent Se(4), one O(3), and one O(4) atom. Both Fe(1)-Se(3) bond lengths are 2.88 Å. Both Fe(1)-Se(4) bond lengths are 2.87 Å. The Fe(1)-O(3) bond length is 1.99 Å. The Fe(1)-O(4) bond length is 1.99 Å. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(4), and two equivalent Se(3) atoms to form distorted corner-sharing FeSe4 tetrahedra. The Fe(2)-Se(1) bond length is 2.63 Å. The Fe(2)-Se(4) bond length is 2.55 Å. Both Fe(2)-Se(3) bond lengths are 2.56 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to two equivalent Ce(1), two equivalent Ce(3), two equivalent Ce(4), and one Fe(2) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Ce(2), two equivalent Ce(3), and two equivalent Ce(4) atoms. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one Ce(3), one Ce(4), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the fourth Se site, Se(4) is bonded in a 7-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), one Fe(2), and two equivalent Fe(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ce(2), one Ce(3), and two equivalent Ce(1) atoms to form OCe4 tetrahedra that share a cornercorner with one O(4)Ce3Fe tetrahedra, corners with two equivalent O(1)Ce4 tetrahedra, edges with two equivalent O(3)Ce3Fe tetrahedra, and edges with two equivalent O(2)Ce4 tetrahedra. In the second O site, O(2) is bonded to one Ce(1), one Ce(4), and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share a cornercorner with one O(3)Ce3Fe tetrahedra, corners with two equivalent O(2)Ce4 tetrahedra, edges with two equivalent O(4)Ce3Fe tetrahedra, and edges with two equivalent O(1)Ce4 tetrahedra. In the third O site, O(3) is bonded to one Ce(1), two equivalent Ce(3), and one Fe(1) atom to form OCe3Fe tetrahedra that share a cornercorner with one O(4)Ce3Fe tetrahedra, a cornercorner with one O(2)Ce4 tetrahedra, corners with two equivalent O(3)Ce3Fe tetrahedra, and edges with two equivalent O(1)Ce4 tetrahedra. In the fourth O site, O(4) is bonded to one Ce(2), two equivalent Ce(4), and one Fe(1) atom to form OCe3Fe tetrahedra that share a cornercorner with one O(3)Ce3Fe tetrahedra, a cornercorner with one O(1)Ce4 tetrahedra, corners with two equivalent O(4)Ce3Fe tetrahedra, and edges with two equivalent O(2)Ce4 tetrahedra.

[CIF] data_Ce2Fe(SeO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.443 _cell_length_b 8.443 _cell_length_c 17.290 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 152.816 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2Fe(SeO)2 _chemical_formula_sum 'Ce8 Fe4 Se8 O8' _cell_volume 563.012 _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 Ce Ce0 1 0.768 0.232 0.590 1.0 Ce Ce1 1 0.229 0.771 0.408 1.0 Ce Ce2 1 0.771 0.229 0.908 1.0 Ce Ce3 1 0.232 0.768 0.090 1.0 Ce Ce4 1 0.074 0.925 0.581 1.0 Ce Ce5 1 0.926 0.074 0.417 1.0 Ce Ce6 1 0.074 0.926 0.917 1.0 Ce Ce7 1 0.925 0.074 0.081 1.0 Fe Fe8 1 0.633 0.367 0.750 1.0 Fe Fe9 1 0.367 0.633 0.250 1.0 Fe Fe10 1 0.412 0.588 0.723 1.0 Fe Fe11 1 0.588 0.412 0.223 1.0 Se Se12 1 0.420 0.580 0.571 1.0 Se Se13 1 0.579 0.421 0.433 1.0 Se Se14 1 0.421 0.579 0.933 1.0 Se Se15 1 0.580 0.420 0.071 1.0 Se Se16 1 0.006 0.994 0.751 1.0 Se Se17 1 0.994 0.006 0.251 1.0 Se Se18 1 0.259 0.741 0.751 1.0 Se Se19 1 0.741 0.259 0.251 1.0 O O20 1 0.211 0.789 0.545 1.0 O O21 1 0.790 0.210 0.455 1.0 O O22 1 0.210 0.790 0.955 1.0 O O23 1 0.789 0.211 0.045 1.0 O O24 1 0.630 0.370 0.635 1.0 O O25 1 0.371 0.629 0.365 1.0 O O26 1 0.629 0.371 0.865 1.0 O O27 1 0.370 0.630 0.135 1.0 [/CIF]

Li2CeGe

P6_3/mmc

hexagonal

Li2CeGe crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a distorted body-centered cubic geometry to one Li(1), three equivalent Ce(1), and four equivalent Ge(1) atoms. Ce(1) is bonded to six equivalent Li(1) and six equivalent Ge(1) atoms to form a mixture of distorted corner and face-sharing CeLi6Ge6 cuboctahedra. Ge(1) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Ce(1) atoms.

Li2CeGe crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a distorted body-centered cubic geometry to one Li(1), three equivalent Ce(1), and four equivalent Ge(1) atoms. The Li(1)-Li(1) bond length is 2.15 Å. All Li(1)-Ce(1) bond lengths are 2.87 Å. There is one shorter (2.64 Å) and three longer (2.97 Å) Li(1)-Ge(1) bond lengths. Ce(1) is bonded to six equivalent Li(1) and six equivalent Ge(1) atoms to form a mixture of distorted corner and face-sharing CeLi6Ge6 cuboctahedra. All Ce(1)-Ge(1) bond lengths are 3.33 Å. Ge(1) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Ce(1) atoms.

[CIF] data_Li2CeGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.787 _cell_length_b 4.787 _cell_length_c 7.432 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CeGe _chemical_formula_sum 'Li4 Ce2 Ge2' _cell_volume 147.492 _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 0.667 0.333 0.895 1.0 Li Li1 1 0.333 0.667 0.395 1.0 Li Li2 1 0.333 0.667 0.105 1.0 Li Li3 1 0.667 0.333 0.605 1.0 Ce Ce4 1 0.000 0.000 0.500 1.0 Ce Ce5 1 0.000 0.000 0.000 1.0 Ge Ge6 1 0.667 0.333 0.250 1.0 Ge Ge7 1 0.333 0.667 0.750 1.0 [/CIF]

SmCoSb2

P4/nmm

tetragonal

SmCoSb2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. Sm(1) is bonded to four equivalent Co(1), four equivalent Sb(1), and four equivalent Sb(2) atoms to form a mixture of corner, face, and edge-sharing SmCo4Sb8 cuboctahedra. Co(1) is bonded in a 8-coordinate geometry to four equivalent Sm(1) and four equivalent Sb(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to four equivalent Sm(1) and four equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent Sm(1) and four equivalent Co(1) atoms.

SmCoSb2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. Sm(1) is bonded to four equivalent Co(1), four equivalent Sb(1), and four equivalent Sb(2) atoms to form a mixture of corner, face, and edge-sharing SmCo4Sb8 cuboctahedra. All Sm(1)-Co(1) bond lengths are 3.21 Å. All Sm(1)-Sb(1) bond lengths are 3.31 Å. All Sm(1)-Sb(2) bond lengths are 3.26 Å. Co(1) is bonded in a 8-coordinate geometry to four equivalent Sm(1) and four equivalent Sb(2) atoms. All Co(1)-Sb(2) bond lengths are 2.54 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to four equivalent Sm(1) and four equivalent Sb(1) atoms. All Sb(1)-Sb(1) bond lengths are 3.09 Å. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent Sm(1) and four equivalent Co(1) atoms.

[CIF] data_SmCoSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.365 _cell_length_b 4.365 _cell_length_c 9.672 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCoSb2 _chemical_formula_sum 'Sm2 Co2 Sb4' _cell_volume 184.280 _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 Sm Sm0 1 0.000 0.500 0.743 1.0 Sm Sm1 1 0.500 0.000 0.257 1.0 Co Co2 1 0.500 0.500 0.500 1.0 Co Co3 1 0.000 0.000 0.500 1.0 Sb Sb4 1 0.500 0.500 0.000 1.0 Sb Sb5 1 0.000 0.000 0.000 1.0 Sb Sb6 1 0.000 0.500 0.365 1.0 Sb Sb7 1 0.500 0.000 0.635 1.0 [/CIF]

Li3Ce

Fm-3m

cubic

Li3Ce is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(2) and four equivalent Ce(1) atoms. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Ce(1) atoms. Ce(1) is bonded in a distorted body-centered cubic geometry to six equivalent Li(2) and eight equivalent Li(1) atoms.

Li3Ce is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(2) and four equivalent Ce(1) atoms. All Li(1)-Li(2) bond lengths are 3.22 Å. All Li(1)-Ce(1) bond lengths are 3.22 Å. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Ce(1) atoms. All Li(2)-Ce(1) bond lengths are 3.72 Å. Ce(1) is bonded in a distorted body-centered cubic geometry to six equivalent Li(2) and eight equivalent Li(1) atoms.

[CIF] data_Li3Ce _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.263 _cell_length_b 5.263 _cell_length_c 5.263 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Ce _chemical_formula_sum 'Li3 Ce1' _cell_volume 103.087 _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 0.250 0.250 0.250 1.0 Li Li1 1 0.750 0.750 0.750 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Ce Ce3 1 0.000 0.000 0.000 1.0 [/CIF]

Zr6Cu7Zn16

Fm-3m

cubic

Zr6Cu7Zn16 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 12-coordinate geometry to four equivalent Cu(2), four equivalent Zn(1), and four equivalent Zn(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded to four equivalent Zr(1), four equivalent Zn(1), and four equivalent Zn(2) atoms to form a mixture of distorted corner and face-sharing CuZr4Zn8 cuboctahedra. In the second Cu site, Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Zn(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent Cu(2), three equivalent Zn(1), and three equivalent Zn(2) atoms. In the second Zn site, Zn(1) is bonded in a 13-coordinate geometry to three equivalent Zr(1), one Cu(1), three equivalent Cu(2), three equivalent Zn(1), and three equivalent Zn(2) atoms.

Zr6Cu7Zn16 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 12-coordinate geometry to four equivalent Cu(2), four equivalent Zn(1), and four equivalent Zn(2) atoms. All Zr(1)-Cu(2) bond lengths are 3.12 Å. All Zr(1)-Zn(1) bond lengths are 3.05 Å. All Zr(1)-Zn(2) bond lengths are 2.91 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded to four equivalent Zr(1), four equivalent Zn(1), and four equivalent Zn(2) atoms to form a mixture of distorted corner and face-sharing CuZr4Zn8 cuboctahedra. All Cu(2)-Zn(1) bond lengths are 2.68 Å. All Cu(2)-Zn(2) bond lengths are 2.49 Å. In the second Cu site, Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Zn(1) atoms. All Cu(1)-Zn(1) bond lengths are 2.53 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent Cu(2), three equivalent Zn(1), and three equivalent Zn(2) atoms. All Zn(2)-Zn(1) bond lengths are 2.72 Å. All Zn(2)-Zn(2) bond lengths are 2.83 Å. In the second Zn site, Zn(1) is bonded in a 13-coordinate geometry to three equivalent Zr(1), one Cu(1), three equivalent Cu(2), three equivalent Zn(1), and three equivalent Zn(2) atoms. All Zn(1)-Zn(1) bond lengths are 2.92 Å.

[CIF] data_Zr6Zn16Cu7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.616 _cell_length_b 8.616 _cell_length_c 8.616 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6Zn16Cu7 _chemical_formula_sum 'Zr6 Zn16 Cu7' _cell_volume 452.314 _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 0.696 0.696 0.304 1.0 Zr Zr1 1 0.304 0.696 0.304 1.0 Zr Zr2 1 0.696 0.304 0.304 1.0 Zr Zr3 1 0.304 0.304 0.696 1.0 Zr Zr4 1 0.696 0.304 0.696 1.0 Zr Zr5 1 0.304 0.696 0.696 1.0 Zn Zn6 1 0.880 0.880 0.359 1.0 Zn Zn7 1 0.880 0.359 0.880 1.0 Zn Zn8 1 0.359 0.880 0.880 1.0 Zn Zn9 1 0.880 0.880 0.880 1.0 Zn Zn10 1 0.120 0.120 0.640 1.0 Zn Zn11 1 0.120 0.640 0.120 1.0 Zn Zn12 1 0.640 0.120 0.120 1.0 Zn Zn13 1 0.120 0.120 0.120 1.0 Zn Zn14 1 0.668 0.668 0.997 1.0 Zn Zn15 1 0.668 0.997 0.668 1.0 Zn Zn16 1 0.997 0.668 0.668 1.0 Zn Zn17 1 0.668 0.668 0.668 1.0 Zn Zn18 1 0.332 0.332 0.003 1.0 Zn Zn19 1 0.332 0.003 0.332 1.0 Zn Zn20 1 0.003 0.332 0.332 1.0 Zn Zn21 1 0.332 0.332 0.332 1.0 Cu Cu22 1 0.000 0.000 0.000 1.0 Cu Cu23 1 0.000 0.000 0.500 1.0 Cu Cu24 1 0.500 0.000 0.500 1.0 Cu Cu25 1 0.000 0.500 0.500 1.0 Cu Cu26 1 0.500 0.500 0.000 1.0 Cu Cu27 1 0.000 0.500 0.000 1.0 Cu Cu28 1 0.500 0.000 0.000 1.0 [/CIF]

Sr3Co2Cu2S2O5

I4/mmm

tetragonal

Sr3Co2Cu2S2O5 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O5 square pyramids. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to four equivalent S(1) and four equivalent O(1) atoms. Co(1) is bonded to one O(2) and four equivalent O(1) atoms to form CoO5 square pyramids that share corners with five equivalent Co(1)O5 square pyramids and faces with four equivalent Sr(1)O12 cuboctahedra. Cu(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. S(1) is bonded in a 8-coordinate geometry to four equivalent Sr(2) and four equivalent Cu(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Co2 octahedra. The corner-sharing octahedra are not tilted.

Sr3Co2Cu2S2O5 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O5 square pyramids. All Sr(1)-O(2) bond lengths are 2.78 Å. All Sr(1)-O(1) bond lengths are 2.96 Å. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to four equivalent S(1) and four equivalent O(1) atoms. All Sr(2)-S(1) bond lengths are 3.26 Å. All Sr(2)-O(1) bond lengths are 2.48 Å. Co(1) is bonded to one O(2) and four equivalent O(1) atoms to form CoO5 square pyramids that share corners with five equivalent Co(1)O5 square pyramids and faces with four equivalent Sr(1)O12 cuboctahedra. The Co(1)-O(2) bond length is 1.92 Å. All Co(1)-O(1) bond lengths are 1.99 Å. Cu(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu(1)-S(1) bond lengths are 2.40 Å. S(1) is bonded in a 8-coordinate geometry to four equivalent Sr(2) and four equivalent Cu(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Co2 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Sr3Co2Cu2S2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.880 _cell_length_b 13.880 _cell_length_c 13.880 _cell_angle_alpha 163.729 _cell_angle_beta 163.729 _cell_angle_gamma 23.090 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Co2Cu2S2O5 _chemical_formula_sum 'Sr3 Co2 Cu2 S2 O5' _cell_volume 209.894 _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 Sr Sr0 1 0.500 0.500 0.000 1.0 Sr Sr1 1 0.637 0.637 0.000 1.0 Sr Sr2 1 0.363 0.363 0.000 1.0 Co Co3 1 0.071 0.071 0.000 1.0 Co Co4 1 0.929 0.929 0.000 1.0 Cu Cu5 1 0.750 0.250 0.500 1.0 Cu Cu6 1 0.250 0.750 0.500 1.0 S S7 1 0.200 0.200 0.000 1.0 S S8 1 0.800 0.800 0.000 1.0 O O9 1 0.581 0.081 0.500 1.0 O O10 1 0.081 0.581 0.500 1.0 O O11 1 0.419 0.919 0.500 1.0 O O12 1 0.919 0.419 0.500 1.0 O O13 1 0.000 0.000 0.000 1.0 [/CIF]

K2AuInF6

Fm-3m

cubic

K2AuInF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent Au(1)F6 octahedra, and faces with four equivalent In(1)F6 octahedra. Au(1) is bonded to six equivalent F(1) atoms to form AuF6 octahedra that share corners with six equivalent In(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to six equivalent F(1) atoms to form InF6 octahedra that share corners with six equivalent Au(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a 2-coordinate geometry to four equivalent K(1), one Au(1), and one In(1) atom.

K2AuInF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent Au(1)F6 octahedra, and faces with four equivalent In(1)F6 octahedra. All K(1)-F(1) bond lengths are 3.23 Å. Au(1) is bonded to six equivalent F(1) atoms to form AuF6 octahedra that share corners with six equivalent In(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Au(1)-F(1) bond lengths are 2.45 Å. In(1) is bonded to six equivalent F(1) atoms to form InF6 octahedra that share corners with six equivalent Au(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All In(1)-F(1) bond lengths are 2.10 Å. F(1) is bonded in a 2-coordinate geometry to four equivalent K(1), one Au(1), and one In(1) atom.

[CIF] data_K2InAuF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.441 _cell_length_b 6.441 _cell_length_c 6.441 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2InAuF6 _chemical_formula_sum 'K2 In1 Au1 F6' _cell_volume 188.931 _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 In In2 1 0.000 0.000 0.000 1.0 Au Au3 1 0.500 0.500 0.500 1.0 F F4 1 0.769 0.231 0.231 1.0 F F5 1 0.231 0.231 0.769 1.0 F F6 1 0.231 0.769 0.769 1.0 F F7 1 0.231 0.769 0.231 1.0 F F8 1 0.769 0.231 0.769 1.0 F F9 1 0.769 0.769 0.231 1.0 [/CIF]

SrZr2Nb

F-43m

cubic

SrZr2Nb crystallizes in the cubic F-43m space group. Sr(1) is bonded in a distorted body-centered cubic geometry to four equivalent Zr(1), six equivalent Zr(2), and four equivalent Nb(1) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to four equivalent Sr(1) and four equivalent Zr(2) atoms. In the second Zr site, Zr(2) is bonded in a 14-coordinate geometry to six equivalent Sr(1), four equivalent Zr(1), and four equivalent Nb(1) atoms. Nb(1) is bonded in a distorted body-centered cubic geometry to four equivalent Sr(1) and four equivalent Zr(2) atoms.

SrZr2Nb crystallizes in the cubic F-43m space group. Sr(1) is bonded in a distorted body-centered cubic geometry to four equivalent Zr(1), six equivalent Zr(2), and four equivalent Nb(1) atoms. All Sr(1)-Zr(1) bond lengths are 3.18 Å. All Sr(1)-Zr(2) bond lengths are 3.67 Å. All Sr(1)-Nb(1) bond lengths are 3.18 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to four equivalent Sr(1) and four equivalent Zr(2) atoms. All Zr(1)-Zr(2) bond lengths are 3.18 Å. In the second Zr site, Zr(2) is bonded in a 14-coordinate geometry to six equivalent Sr(1), four equivalent Zr(1), and four equivalent Nb(1) atoms. All Zr(2)-Nb(1) bond lengths are 3.18 Å. Nb(1) is bonded in a distorted body-centered cubic geometry to four equivalent Sr(1) and four equivalent Zr(2) atoms.

[CIF] data_SrZr2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.192 _cell_length_b 5.192 _cell_length_c 5.192 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZr2Nb _chemical_formula_sum 'Sr1 Zr2 Nb1' _cell_volume 98.960 _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 0.250 0.250 0.250 1.0 Zr Zr1 1 0.000 0.000 0.000 1.0 Zr Zr2 1 0.750 0.750 0.750 1.0 Nb Nb3 1 0.500 0.500 0.500 1.0 [/CIF]

YFe3Se2O8Cl

Pmmn

orthorhombic

YFe3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OYFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(2), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(1), and one Se(1) atom. Cl(1) is bonded in a 4-coordinate geometry to four equivalent Fe(1) atoms.

YFe3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Both Y(1)-O(1) bond lengths are 2.32 Å. Both Y(1)-O(2) bond lengths are 2.55 Å. All Y(1)-O(3) bond lengths are 2.44 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms. Both Fe(1)-O(1) bond lengths are 1.97 Å. Both Fe(1)-O(3) bond lengths are 2.18 Å. Both Fe(1)-Cl(1) bond lengths are 3.06 Å. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Fe(2)-O(1) bond lengths are 2.02 Å. Both Fe(2)-O(2) bond lengths are 2.07 Å. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(3) atoms. The Se(1)-O(2) bond length is 1.75 Å. Both Se(1)-O(3) bond lengths are 1.73 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OYFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(2), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(1), and one Se(1) atom. Cl(1) is bonded in a 4-coordinate geometry to four equivalent Fe(1) atoms.

[CIF] data_YFe3Se2ClO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.516 _cell_length_b 7.259 _cell_length_c 9.673 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YFe3Se2ClO8 _chemical_formula_sum 'Y2 Fe6 Se4 Cl2 O16' _cell_volume 457.546 _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 Y Y0 1 0.000 0.228 0.000 1.0 Y Y1 1 0.500 0.772 0.500 1.0 Fe Fe2 1 0.250 0.500 0.750 1.0 Fe Fe3 1 0.250 0.500 0.250 1.0 Fe Fe4 1 0.750 0.500 0.750 1.0 Fe Fe5 1 0.500 0.299 0.500 1.0 Fe Fe6 1 0.000 0.701 0.000 1.0 Fe Fe7 1 0.750 0.500 0.250 1.0 Se Se8 1 0.500 0.086 0.813 1.0 Se Se9 1 0.000 0.914 0.687 1.0 Se Se10 1 0.500 0.086 0.187 1.0 Se Se11 1 0.000 0.914 0.313 1.0 Cl Cl12 1 0.000 0.372 0.500 1.0 Cl Cl13 1 0.500 0.628 0.000 1.0 O O14 1 0.000 0.491 0.863 1.0 O O15 1 0.000 0.924 0.867 1.0 O O16 1 0.500 0.076 0.367 1.0 O O17 1 0.292 0.229 0.841 1.0 O O18 1 0.208 0.771 0.341 1.0 O O19 1 0.792 0.771 0.341 1.0 O O20 1 0.500 0.509 0.637 1.0 O O21 1 0.708 0.229 0.841 1.0 O O22 1 0.708 0.229 0.159 1.0 O O23 1 0.792 0.771 0.659 1.0 O O24 1 0.000 0.491 0.137 1.0 O O25 1 0.500 0.509 0.363 1.0 O O26 1 0.208 0.771 0.659 1.0 O O27 1 0.292 0.229 0.159 1.0 O O28 1 0.500 0.076 0.633 1.0 O O29 1 0.000 0.924 0.133 1.0 [/CIF]

Cd5Te4S

R3m

trigonal

Cd5Te4S is Enargite-like structured and crystallizes in the trigonal R3m space group. There are five inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to three equivalent Te(4) and one S(1) atom to form CdTe3S tetrahedra that share corners with three equivalent Cd(5)Te4 tetrahedra, corners with three equivalent Cd(2)TeS3 tetrahedra, and corners with six equivalent Cd(1)Te3S tetrahedra. In the second Cd site, Cd(2) is bonded to one Te(1) and three equivalent S(1) atoms to form CdTeS3 tetrahedra that share corners with three equivalent Cd(1)Te3S tetrahedra, corners with three equivalent Cd(3)Te4 tetrahedra, and corners with six equivalent Cd(2)TeS3 tetrahedra. In the third Cd site, Cd(3) is bonded to one Te(2) and three equivalent Te(1) atoms to form CdTe4 tetrahedra that share corners with three equivalent Cd(4)Te4 tetrahedra, corners with three equivalent Cd(2)TeS3 tetrahedra, and corners with six equivalent Cd(3)Te4 tetrahedra. In the fourth Cd site, Cd(4) is bonded to one Te(3) and three equivalent Te(2) atoms to form corner-sharing CdTe4 tetrahedra. In the fifth Cd site, Cd(5) is bonded to one Te(4) and three equivalent Te(3) atoms to form CdTe4 tetrahedra that share corners with three equivalent Cd(1)Te3S tetrahedra, corners with three equivalent Cd(4)Te4 tetrahedra, and corners with six equivalent Cd(5)Te4 tetrahedra. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded to one Cd(2) and three equivalent Cd(3) atoms to form TeCd4 tetrahedra that share corners with three equivalent Te(2)Cd4 tetrahedra, corners with three equivalent S(1)Cd4 tetrahedra, and corners with six equivalent Te(1)Cd4 tetrahedra. In the second Te site, Te(2) is bonded to one Cd(3) and three equivalent Cd(4) atoms to form corner-sharing TeCd4 tetrahedra. In the third Te site, Te(3) is bonded to one Cd(4) and three equivalent Cd(5) atoms to form corner-sharing TeCd4 tetrahedra. In the fourth Te site, Te(4) is bonded to one Cd(5) and three equivalent Cd(1) atoms to form TeCd4 tetrahedra that share corners with three equivalent Te(3)Cd4 tetrahedra, corners with three equivalent S(1)Cd4 tetrahedra, and corners with six equivalent Te(4)Cd4 tetrahedra. S(1) is bonded to one Cd(1) and three equivalent Cd(2) atoms to form SCd4 tetrahedra that share corners with three equivalent Te(1)Cd4 tetrahedra, corners with three equivalent Te(4)Cd4 tetrahedra, and corners with six equivalent S(1)Cd4 tetrahedra.

Cd5Te4S is Enargite-like structured and crystallizes in the trigonal R3m space group. There are five inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to three equivalent Te(4) and one S(1) atom to form CdTe3S tetrahedra that share corners with three equivalent Cd(5)Te4 tetrahedra, corners with three equivalent Cd(2)TeS3 tetrahedra, and corners with six equivalent Cd(1)Te3S tetrahedra. All Cd(1)-Te(4) bond lengths are 2.85 Å. The Cd(1)-S(1) bond length is 2.57 Å. In the second Cd site, Cd(2) is bonded to one Te(1) and three equivalent S(1) atoms to form CdTeS3 tetrahedra that share corners with three equivalent Cd(1)Te3S tetrahedra, corners with three equivalent Cd(3)Te4 tetrahedra, and corners with six equivalent Cd(2)TeS3 tetrahedra. The Cd(2)-Te(1) bond length is 2.87 Å. All Cd(2)-S(1) bond lengths are 2.73 Å. In the third Cd site, Cd(3) is bonded to one Te(2) and three equivalent Te(1) atoms to form CdTe4 tetrahedra that share corners with three equivalent Cd(4)Te4 tetrahedra, corners with three equivalent Cd(2)TeS3 tetrahedra, and corners with six equivalent Cd(3)Te4 tetrahedra. The Cd(3)-Te(2) bond length is 2.86 Å. All Cd(3)-Te(1) bond lengths are 2.84 Å. In the fourth Cd site, Cd(4) is bonded to one Te(3) and three equivalent Te(2) atoms to form corner-sharing CdTe4 tetrahedra. The Cd(4)-Te(3) bond length is 2.86 Å. All Cd(4)-Te(2) bond lengths are 2.84 Å. In the fifth Cd site, Cd(5) is bonded to one Te(4) and three equivalent Te(3) atoms to form CdTe4 tetrahedra that share corners with three equivalent Cd(1)Te3S tetrahedra, corners with three equivalent Cd(4)Te4 tetrahedra, and corners with six equivalent Cd(5)Te4 tetrahedra. The Cd(5)-Te(4) bond length is 2.85 Å. All Cd(5)-Te(3) bond lengths are 2.85 Å. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded to one Cd(2) and three equivalent Cd(3) atoms to form TeCd4 tetrahedra that share corners with three equivalent Te(2)Cd4 tetrahedra, corners with three equivalent S(1)Cd4 tetrahedra, and corners with six equivalent Te(1)Cd4 tetrahedra. In the second Te site, Te(2) is bonded to one Cd(3) and three equivalent Cd(4) atoms to form corner-sharing TeCd4 tetrahedra. In the third Te site, Te(3) is bonded to one Cd(4) and three equivalent Cd(5) atoms to form corner-sharing TeCd4 tetrahedra. In the fourth Te site, Te(4) is bonded to one Cd(5) and three equivalent Cd(1) atoms to form TeCd4 tetrahedra that share corners with three equivalent Te(3)Cd4 tetrahedra, corners with three equivalent S(1)Cd4 tetrahedra, and corners with six equivalent Te(4)Cd4 tetrahedra. S(1) is bonded to one Cd(1) and three equivalent Cd(2) atoms to form SCd4 tetrahedra that share corners with three equivalent Te(1)Cd4 tetrahedra, corners with three equivalent Te(4)Cd4 tetrahedra, and corners with six equivalent S(1)Cd4 tetrahedra.

[CIF] data_Cd5Te4S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 18.919 _cell_length_b 18.919 _cell_length_c 18.919 _cell_angle_alpha 13.955 _cell_angle_beta 13.955 _cell_angle_gamma 13.955 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd5Te4S _chemical_formula_sum 'Cd5 Te4 S1' _cell_volume 342.783 _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 Cd Cd0 1 0.995 0.995 0.995 1.0 Cd Cd1 1 0.605 0.605 0.605 1.0 Cd Cd2 1 0.202 0.202 0.202 1.0 Cd Cd3 1 0.800 0.800 0.800 1.0 Cd Cd4 1 0.397 0.397 0.397 1.0 Te Te5 1 0.554 0.554 0.554 1.0 Te Te6 1 0.151 0.151 0.151 1.0 Te Te7 1 0.749 0.749 0.749 1.0 Te Te8 1 0.347 0.347 0.347 1.0 S S9 1 0.949 0.949 0.949 1.0 [/CIF]

Li4CrMnO6

C2/c

monoclinic

Li4CrMnO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

Li4CrMnO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Both Li(1)-O(1) bond lengths are 2.05 Å. Both Li(1)-O(2) bond lengths are 2.19 Å. Both Li(1)-O(3) bond lengths are 2.18 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Both Li(2)-O(1) bond lengths are 2.13 Å. Both Li(2)-O(2) bond lengths are 2.11 Å. Both Li(2)-O(3) bond lengths are 2.06 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There is one shorter (2.11 Å) and one longer (2.15 Å) Li(3)-O(1) bond length. There is one shorter (2.07 Å) and one longer (2.27 Å) Li(3)-O(2) bond length. There is one shorter (2.05 Å) and one longer (2.14 Å) Li(3)-O(3) bond length. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Both Cr(1)-O(1) bond lengths are 1.97 Å. Both Cr(1)-O(2) bond lengths are 1.89 Å. Both Cr(1)-O(3) bond lengths are 1.99 Å. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Both Mn(1)-O(1) bond lengths are 1.94 Å. Both Mn(1)-O(2) bond lengths are 1.95 Å. Both Mn(1)-O(3) bond lengths are 1.92 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

[CIF] data_Li4MnCrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.002 _cell_length_b 5.003 _cell_length_c 9.743 _cell_angle_alpha 85.402 _cell_angle_beta 94.591 _cell_angle_gamma 60.608 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4MnCrO6 _chemical_formula_sum 'Li8 Mn2 Cr2 O12' _cell_volume 209.739 _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 0.001 0.500 0.000 1.0 Li Li1 1 0.500 0.001 0.500 1.0 Li Li2 1 0.247 0.247 0.750 1.0 Li Li3 1 0.753 0.753 0.250 1.0 Li Li4 1 0.151 0.670 0.499 1.0 Li Li5 1 0.329 0.849 0.999 1.0 Li Li6 1 0.670 0.151 0.001 1.0 Li Li7 1 0.849 0.329 0.501 1.0 Mn Mn8 1 0.918 0.918 0.750 1.0 Mn Mn9 1 0.082 0.082 0.250 1.0 Cr Cr10 1 0.421 0.421 0.250 1.0 Cr Cr11 1 0.579 0.579 0.750 1.0 O O12 1 0.146 0.354 0.364 1.0 O O13 1 0.354 0.146 0.136 1.0 O O14 1 0.646 0.854 0.863 1.0 O O15 1 0.854 0.646 0.637 1.0 O O16 1 0.287 0.574 0.861 1.0 O O17 1 0.574 0.287 0.639 1.0 O O18 1 0.426 0.713 0.361 1.0 O O19 1 0.712 0.426 0.139 1.0 O O20 1 0.066 0.793 0.137 1.0 O O21 1 0.207 0.934 0.637 1.0 O O22 1 0.793 0.066 0.363 1.0 O O23 1 0.934 0.207 0.863 1.0 [/CIF]