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Li2Cu4Si4O13

P-1

triclinic

Li2Cu4Si4O13 is Chalcostibite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, and a cornercorner with one Cu(3)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(12), and one O(9) atom. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(4), one O(5), and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(6) atoms. In the third Cu site, Cu(3) is bonded to one O(10), one O(3), one O(7), and two equivalent O(8) atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and an edgeedge with one Cu(3)O5 trigonal bipyramid. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one O(10), one O(4), one O(7), and one O(9) atom. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(4), and one O(9) atom to form SiO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and a cornercorner with one Cu(3)O5 trigonal bipyramid. In the second Si site, Si(2) is bonded to one O(10), one O(12), one O(13), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and a cornercorner with one Cu(3)O5 trigonal bipyramid. In the third Si site, Si(3) is bonded to one O(11), one O(12), one O(6), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent Cu(3)O5 trigonal bipyramids. In the fourth Si site, Si(4) is bonded to one O(1), one O(11), one O(13), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and a cornercorner with one Cu(3)O5 trigonal bipyramid. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one Si(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Cu(2), one Cu(3), and one Si(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(4), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one Si(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one Si(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Cu(3) and one Si(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(4), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Cu(3), one Cu(4), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Si(3), and one Si(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Si(2), and one Si(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Si(2) and one Si(4) atom.

Li2Cu4Si4O13 is Chalcostibite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, and a cornercorner with one Cu(3)O5 trigonal bipyramid. The Li(1)-O(2) bond length is 1.94 Å. The Li(1)-O(3) bond length is 2.21 Å. The Li(1)-O(4) bond length is 2.26 Å. The Li(1)-O(5) bond length is 1.96 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(12), and one O(9) atom. The Li(2)-O(10) bond length is 2.11 Å. The Li(2)-O(11) bond length is 1.98 Å. The Li(2)-O(12) bond length is 2.14 Å. The Li(2)-O(9) bond length is 1.89 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(4), one O(5), and two equivalent O(1) atoms. The Cu(1)-O(4) bond length is 1.98 Å. The Cu(1)-O(5) bond length is 1.94 Å. There is one shorter (2.01 Å) and one longer (2.04 Å) Cu(1)-O(1) bond length. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(6) atoms. The Cu(2)-O(2) bond length is 1.93 Å. The Cu(2)-O(3) bond length is 2.01 Å. There is one shorter (1.94 Å) and one longer (2.11 Å) Cu(2)-O(6) bond length. In the third Cu site, Cu(3) is bonded to one O(10), one O(3), one O(7), and two equivalent O(8) atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and an edgeedge with one Cu(3)O5 trigonal bipyramid. The Cu(3)-O(10) bond length is 1.95 Å. The Cu(3)-O(3) bond length is 2.19 Å. The Cu(3)-O(7) bond length is 2.25 Å. There is one shorter (1.89 Å) and one longer (2.26 Å) Cu(3)-O(8) bond length. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one O(10), one O(4), one O(7), and one O(9) atom. The Cu(4)-O(10) bond length is 2.45 Å. The Cu(4)-O(4) bond length is 2.10 Å. The Cu(4)-O(7) bond length is 1.88 Å. The Cu(4)-O(9) bond length is 1.88 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(4), and one O(9) atom to form SiO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and a cornercorner with one Cu(3)O5 trigonal bipyramid. The Si(1)-O(2) bond length is 1.63 Å. The Si(1)-O(3) bond length is 1.66 Å. The Si(1)-O(4) bond length is 1.69 Å. The Si(1)-O(9) bond length is 1.65 Å. In the second Si site, Si(2) is bonded to one O(10), one O(12), one O(13), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and a cornercorner with one Cu(3)O5 trigonal bipyramid. The Si(2)-O(10) bond length is 1.63 Å. The Si(2)-O(12) bond length is 1.65 Å. The Si(2)-O(13) bond length is 1.64 Å. The Si(2)-O(5) bond length is 1.61 Å. In the third Si site, Si(3) is bonded to one O(11), one O(12), one O(6), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent Cu(3)O5 trigonal bipyramids. The Si(3)-O(11) bond length is 1.63 Å. The Si(3)-O(12) bond length is 1.65 Å. The Si(3)-O(6) bond length is 1.63 Å. The Si(3)-O(8) bond length is 1.60 Å. In the fourth Si site, Si(4) is bonded to one O(1), one O(11), one O(13), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and a cornercorner with one Cu(3)O5 trigonal bipyramid. The Si(4)-O(1) bond length is 1.64 Å. The Si(4)-O(11) bond length is 1.63 Å. The Si(4)-O(13) bond length is 1.64 Å. The Si(4)-O(7) bond length is 1.62 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one Si(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Cu(2), one Cu(3), and one Si(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(4), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one Si(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one Si(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Cu(3) and one Si(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(4), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Cu(3), one Cu(4), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Si(3), and one Si(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Si(2), and one Si(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Si(2) and one Si(4) atom.

[CIF] data_Li2Cu4Si4O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.111 _cell_length_b 7.648 _cell_length_c 10.098 _cell_angle_alpha 70.605 _cell_angle_beta 87.370 _cell_angle_gamma 84.758 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Cu4Si4O13 _chemical_formula_sum 'Li4 Cu8 Si8 O26' _cell_volume 515.773 _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 0.205 0.614 0.886 1.0 Li Li1 1 0.761 0.434 0.574 1.0 Li Li2 1 0.239 0.566 0.426 1.0 Li Li3 1 0.795 0.386 0.114 1.0 Cu Cu4 1 0.908 0.824 0.001 1.0 Cu Cu5 1 0.440 0.807 0.985 1.0 Cu Cu6 1 0.412 0.822 0.618 1.0 Cu Cu7 1 0.952 0.784 0.639 1.0 Cu Cu8 1 0.048 0.216 0.361 1.0 Cu Cu9 1 0.588 0.178 0.382 1.0 Cu Cu10 1 0.560 0.193 0.015 1.0 Cu Cu11 1 0.092 0.176 0.999 1.0 Si Si12 1 0.716 0.589 0.829 1.0 Si Si13 1 0.289 0.404 0.711 1.0 Si Si14 1 0.612 0.117 0.721 1.0 Si Si15 1 0.052 0.100 0.715 1.0 Si Si16 1 0.948 0.900 0.285 1.0 Si Si17 1 0.388 0.883 0.279 1.0 Si Si18 1 0.711 0.596 0.289 1.0 Si Si19 1 0.284 0.411 0.171 1.0 O O20 1 0.090 0.008 0.883 1.0 O O21 1 0.741 0.372 0.932 1.0 O O22 1 0.500 0.689 0.836 1.0 O O23 1 0.894 0.705 0.855 1.0 O O24 1 0.246 0.362 0.876 1.0 O O25 1 0.584 0.019 0.890 1.0 O O26 1 0.121 0.963 0.627 1.0 O O27 1 0.564 0.015 0.612 1.0 O O28 1 0.767 0.615 0.663 1.0 O O29 1 0.259 0.623 0.615 1.0 O O30 1 0.829 0.171 0.687 1.0 O O31 1 0.504 0.328 0.676 1.0 O O32 1 0.147 0.299 0.645 1.0 O O33 1 0.853 0.701 0.355 1.0 O O34 1 0.496 0.672 0.324 1.0 O O35 1 0.171 0.829 0.313 1.0 O O36 1 0.741 0.377 0.385 1.0 O O37 1 0.233 0.385 0.337 1.0 O O38 1 0.436 0.985 0.388 1.0 O O39 1 0.879 0.037 0.373 1.0 O O40 1 0.416 0.981 0.110 1.0 O O41 1 0.754 0.638 0.124 1.0 O O42 1 0.106 0.295 0.145 1.0 O O43 1 0.500 0.311 0.164 1.0 O O44 1 0.259 0.628 0.068 1.0 O O45 1 0.910 0.992 0.117 1.0 [/CIF]

ErRh2Ga

Fm-3m

cubic

ErRh2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Er(1) and four equivalent Ga(1) atoms. Ga(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Rh(1) atoms.

ErRh2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Er(1)-Rh(1) bond lengths are 2.76 Å. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Er(1) and four equivalent Ga(1) atoms. All Rh(1)-Ga(1) bond lengths are 2.76 Å. Ga(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Rh(1) atoms.

[CIF] data_ErGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.500 _cell_length_b 4.500 _cell_length_c 4.500 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErGaRh2 _chemical_formula_sum 'Er1 Ga1 Rh2' _cell_volume 64.422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.250 0.250 0.250 1.0 Ga Ga1 1 0.750 0.750 0.750 1.0 Rh Rh2 1 0.000 0.000 0.000 1.0 Rh Rh3 1 0.500 0.500 0.500 1.0 [/CIF]

MgLa2MoZnO6

P1

triclinic

MgLa2MoZnO6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second La site, La(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Mo(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Zn(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(2), one Mo(1), and one Zn(1) atom to form distorted OLa2ZnMo trigonal pyramids that share a cornercorner with one O(4)La2MgMo trigonal pyramid, corners with two equivalent O(2)La2ZnMo trigonal pyramids, corners with two equivalent O(3)La2ZnMo trigonal pyramids, corners with three equivalent O(5)La2MgMo trigonal pyramids, corners with three equivalent O(6)La2MgMo trigonal pyramids, an edgeedge with one O(4)La2MgMo trigonal pyramid, an edgeedge with one O(2)La2ZnMo trigonal pyramid, and an edgeedge with one O(3)La2ZnMo trigonal pyramid. In the second O site, O(2) is bonded to one La(1), one La(2), one Mo(1), and one Zn(1) atom to form distorted OLa2ZnMo trigonal pyramids that share a cornercorner with one O(6)La2MgMo trigonal pyramid, corners with two equivalent O(1)La2ZnMo trigonal pyramids, corners with two equivalent O(3)La2ZnMo trigonal pyramids, corners with three equivalent O(4)La2MgMo trigonal pyramids, corners with three equivalent O(5)La2MgMo trigonal pyramids, an edgeedge with one O(6)La2MgMo trigonal pyramid, an edgeedge with one O(1)La2ZnMo trigonal pyramid, and an edgeedge with one O(3)La2ZnMo trigonal pyramid. In the third O site, O(3) is bonded to one La(1), one La(2), one Mo(1), and one Zn(1) atom to form distorted OLa2ZnMo trigonal pyramids that share a cornercorner with one O(5)La2MgMo trigonal pyramid, corners with two equivalent O(1)La2ZnMo trigonal pyramids, corners with two equivalent O(2)La2ZnMo trigonal pyramids, corners with three equivalent O(4)La2MgMo trigonal pyramids, corners with three equivalent O(6)La2MgMo trigonal pyramids, an edgeedge with one O(5)La2MgMo trigonal pyramid, an edgeedge with one O(1)La2ZnMo trigonal pyramid, and an edgeedge with one O(2)La2ZnMo trigonal pyramid. In the fourth O site, O(4) is bonded to one Mg(1), one La(1), one La(2), and one Mo(1) atom to form distorted OLa2MgMo trigonal pyramids that share a cornercorner with one O(1)La2ZnMo trigonal pyramid, corners with two equivalent O(5)La2MgMo trigonal pyramids, corners with two equivalent O(6)La2MgMo trigonal pyramids, corners with three equivalent O(2)La2ZnMo trigonal pyramids, corners with three equivalent O(3)La2ZnMo trigonal pyramids, an edgeedge with one O(5)La2MgMo trigonal pyramid, an edgeedge with one O(6)La2MgMo trigonal pyramid, and an edgeedge with one O(1)La2ZnMo trigonal pyramid. In the fifth O site, O(5) is bonded to one Mg(1), one La(1), one La(2), and one Mo(1) atom to form distorted OLa2MgMo trigonal pyramids that share a cornercorner with one O(3)La2ZnMo trigonal pyramid, corners with two equivalent O(4)La2MgMo trigonal pyramids, corners with two equivalent O(6)La2MgMo trigonal pyramids, corners with three equivalent O(1)La2ZnMo trigonal pyramids, corners with three equivalent O(2)La2ZnMo trigonal pyramids, an edgeedge with one O(4)La2MgMo trigonal pyramid, an edgeedge with one O(6)La2MgMo trigonal pyramid, and an edgeedge with one O(3)La2ZnMo trigonal pyramid. In the sixth O site, O(6) is bonded to one Mg(1), one La(1), one La(2), and one Mo(1) atom to form distorted OLa2MgMo trigonal pyramids that share a cornercorner with one O(2)La2ZnMo trigonal pyramid, corners with two equivalent O(4)La2MgMo trigonal pyramids, corners with two equivalent O(5)La2MgMo trigonal pyramids, corners with three equivalent O(1)La2ZnMo trigonal pyramids, corners with three equivalent O(3)La2ZnMo trigonal pyramids, an edgeedge with one O(4)La2MgMo trigonal pyramid, an edgeedge with one O(5)La2MgMo trigonal pyramid, and an edgeedge with one O(2)La2ZnMo trigonal pyramid.

MgLa2MoZnO6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The Mg(1)-O(4) bond length is 2.00 Å. The Mg(1)-O(5) bond length is 1.99 Å. The Mg(1)-O(6) bond length is 2.00 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The La(1)-O(1) bond length is 2.34 Å. The La(1)-O(2) bond length is 2.34 Å. The La(1)-O(3) bond length is 2.34 Å. The La(1)-O(4) bond length is 2.62 Å. The La(1)-O(5) bond length is 2.62 Å. The La(1)-O(6) bond length is 2.62 Å. In the second La site, La(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The La(2)-O(1) bond length is 2.65 Å. The La(2)-O(2) bond length is 2.69 Å. The La(2)-O(3) bond length is 2.68 Å. The La(2)-O(4) bond length is 2.34 Å. The La(2)-O(5) bond length is 2.35 Å. The La(2)-O(6) bond length is 2.35 Å. Mo(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Mo(1)-O(1) bond length is 2.19 Å. The Mo(1)-O(2) bond length is 2.19 Å. The Mo(1)-O(3) bond length is 2.19 Å. The Mo(1)-O(4) bond length is 2.22 Å. The Mo(1)-O(5) bond length is 2.22 Å. The Mo(1)-O(6) bond length is 2.22 Å. Zn(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The Zn(1)-O(1) bond length is 2.07 Å. The Zn(1)-O(2) bond length is 2.07 Å. The Zn(1)-O(3) bond length is 2.07 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(2), one Mo(1), and one Zn(1) atom to form distorted OLa2ZnMo trigonal pyramids that share a cornercorner with one O(4)La2MgMo trigonal pyramid, corners with two equivalent O(2)La2ZnMo trigonal pyramids, corners with two equivalent O(3)La2ZnMo trigonal pyramids, corners with three equivalent O(5)La2MgMo trigonal pyramids, corners with three equivalent O(6)La2MgMo trigonal pyramids, an edgeedge with one O(4)La2MgMo trigonal pyramid, an edgeedge with one O(2)La2ZnMo trigonal pyramid, and an edgeedge with one O(3)La2ZnMo trigonal pyramid. In the second O site, O(2) is bonded to one La(1), one La(2), one Mo(1), and one Zn(1) atom to form distorted OLa2ZnMo trigonal pyramids that share a cornercorner with one O(6)La2MgMo trigonal pyramid, corners with two equivalent O(1)La2ZnMo trigonal pyramids, corners with two equivalent O(3)La2ZnMo trigonal pyramids, corners with three equivalent O(4)La2MgMo trigonal pyramids, corners with three equivalent O(5)La2MgMo trigonal pyramids, an edgeedge with one O(6)La2MgMo trigonal pyramid, an edgeedge with one O(1)La2ZnMo trigonal pyramid, and an edgeedge with one O(3)La2ZnMo trigonal pyramid. In the third O site, O(3) is bonded to one La(1), one La(2), one Mo(1), and one Zn(1) atom to form distorted OLa2ZnMo trigonal pyramids that share a cornercorner with one O(5)La2MgMo trigonal pyramid, corners with two equivalent O(1)La2ZnMo trigonal pyramids, corners with two equivalent O(2)La2ZnMo trigonal pyramids, corners with three equivalent O(4)La2MgMo trigonal pyramids, corners with three equivalent O(6)La2MgMo trigonal pyramids, an edgeedge with one O(5)La2MgMo trigonal pyramid, an edgeedge with one O(1)La2ZnMo trigonal pyramid, and an edgeedge with one O(2)La2ZnMo trigonal pyramid. In the fourth O site, O(4) is bonded to one Mg(1), one La(1), one La(2), and one Mo(1) atom to form distorted OLa2MgMo trigonal pyramids that share a cornercorner with one O(1)La2ZnMo trigonal pyramid, corners with two equivalent O(5)La2MgMo trigonal pyramids, corners with two equivalent O(6)La2MgMo trigonal pyramids, corners with three equivalent O(2)La2ZnMo trigonal pyramids, corners with three equivalent O(3)La2ZnMo trigonal pyramids, an edgeedge with one O(5)La2MgMo trigonal pyramid, an edgeedge with one O(6)La2MgMo trigonal pyramid, and an edgeedge with one O(1)La2ZnMo trigonal pyramid. In the fifth O site, O(5) is bonded to one Mg(1), one La(1), one La(2), and one Mo(1) atom to form distorted OLa2MgMo trigonal pyramids that share a cornercorner with one O(3)La2ZnMo trigonal pyramid, corners with two equivalent O(4)La2MgMo trigonal pyramids, corners with two equivalent O(6)La2MgMo trigonal pyramids, corners with three equivalent O(1)La2ZnMo trigonal pyramids, corners with three equivalent O(2)La2ZnMo trigonal pyramids, an edgeedge with one O(4)La2MgMo trigonal pyramid, an edgeedge with one O(6)La2MgMo trigonal pyramid, and an edgeedge with one O(3)La2ZnMo trigonal pyramid. In the sixth O site, O(6) is bonded to one Mg(1), one La(1), one La(2), and one Mo(1) atom to form distorted OLa2MgMo trigonal pyramids that share a cornercorner with one O(2)La2ZnMo trigonal pyramid, corners with two equivalent O(4)La2MgMo trigonal pyramids, corners with two equivalent O(5)La2MgMo trigonal pyramids, corners with three equivalent O(1)La2ZnMo trigonal pyramids, corners with three equivalent O(3)La2ZnMo trigonal pyramids, an edgeedge with one O(4)La2MgMo trigonal pyramid, an edgeedge with one O(5)La2MgMo trigonal pyramid, and an edgeedge with one O(2)La2ZnMo trigonal pyramid.

[CIF] data_La2MgZnMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.583 _cell_length_b 6.611 _cell_length_c 6.609 _cell_angle_alpha 52.922 _cell_angle_beta 53.018 _cell_angle_gamma 52.954 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MgZnMoO6 _chemical_formula_sum 'La2 Mg1 Zn1 Mo1 O6' _cell_volume 169.849 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.812 0.810 0.810 1.0 La La1 1 0.215 0.210 0.213 1.0 Mg Mg2 1 0.600 0.595 0.595 1.0 Zn Zn3 1 0.436 0.434 0.437 1.0 Mo Mo4 1 0.011 0.008 0.010 1.0 O O5 1 0.372 0.799 0.107 1.0 O O6 1 0.796 0.101 0.372 1.0 O O7 1 0.102 0.372 0.798 1.0 O O8 1 0.650 0.230 0.901 1.0 O O9 1 0.905 0.646 0.230 1.0 O O10 1 0.234 0.901 0.648 1.0 [/CIF]

LiBaB9O15

R3c

trigonal

LiBaB9O15 crystallizes in the trigonal R3c space group. Li(1) is bonded in a trigonal planar geometry to three equivalent O(5) atoms. Ba(1) is bonded to three equivalent O(1), three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms to form BaO12 cuboctahedra that share edges with six equivalent B(2)O4 tetrahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share edges with two equivalent Ba(1)O12 cuboctahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(3) atom.

LiBaB9O15 crystallizes in the trigonal R3c space group. Li(1) is bonded in a trigonal planar geometry to three equivalent O(5) atoms. All Li(1)-O(5) bond lengths are 1.89 Å. Ba(1) is bonded to three equivalent O(1), three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms to form BaO12 cuboctahedra that share edges with six equivalent B(2)O4 tetrahedra. All Ba(1)-O(1) bond lengths are 3.04 Å. All Ba(1)-O(2) bond lengths are 2.91 Å. All Ba(1)-O(3) bond lengths are 3.07 Å. All Ba(1)-O(4) bond lengths are 2.92 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. The B(1)-O(1) bond length is 1.35 Å. The B(1)-O(2) bond length is 1.35 Å. The B(1)-O(5) bond length is 1.40 Å. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share edges with two equivalent Ba(1)O12 cuboctahedra. The B(2)-O(1) bond length is 1.47 Å. The B(2)-O(2) bond length is 1.46 Å. The B(2)-O(3) bond length is 1.47 Å. The B(2)-O(4) bond length is 1.46 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. The B(3)-O(3) bond length is 1.35 Å. The B(3)-O(4) bond length is 1.35 Å. The B(3)-O(5) bond length is 1.40 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(3) atom.

[CIF] data_BaLi(B3O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.513 _cell_length_b 8.513 _cell_length_c 8.513 _cell_angle_alpha 80.371 _cell_angle_beta 80.371 _cell_angle_gamma 80.371 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLi(B3O5)3 _chemical_formula_sum 'Ba2 Li2 B18 O30' _cell_volume 593.468 _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 0.498 0.498 0.498 1.0 Ba Ba1 1 0.998 0.998 0.998 1.0 Li Li2 1 0.244 0.244 0.244 1.0 Li Li3 1 0.744 0.744 0.744 1.0 B B4 1 0.746 0.609 0.079 1.0 B B5 1 0.250 0.680 0.819 1.0 B B6 1 0.750 0.319 0.180 1.0 B B7 1 0.319 0.180 0.750 1.0 B B8 1 0.109 0.246 0.579 1.0 B B9 1 0.246 0.579 0.109 1.0 B B10 1 0.579 0.109 0.246 1.0 B B11 1 0.819 0.250 0.680 1.0 B B12 1 0.079 0.746 0.609 1.0 B B13 1 0.609 0.079 0.746 1.0 B B14 1 0.921 0.253 0.391 1.0 B B15 1 0.253 0.391 0.921 1.0 B B16 1 0.391 0.921 0.253 1.0 B B17 1 0.891 0.753 0.421 1.0 B B18 1 0.753 0.421 0.891 1.0 B B19 1 0.421 0.891 0.753 1.0 B B20 1 0.680 0.819 0.250 1.0 B B21 1 0.180 0.750 0.319 1.0 O O22 1 0.761 0.759 0.101 1.0 O O23 1 0.759 0.101 0.761 1.0 O O24 1 0.488 0.203 0.726 1.0 O O25 1 0.726 0.488 0.203 1.0 O O26 1 0.101 0.761 0.759 1.0 O O27 1 0.703 0.988 0.226 1.0 O O28 1 0.226 0.703 0.988 1.0 O O29 1 0.988 0.226 0.703 1.0 O O30 1 0.239 0.241 0.900 1.0 O O31 1 0.900 0.239 0.241 1.0 O O32 1 0.241 0.900 0.239 1.0 O O33 1 0.741 0.739 0.400 1.0 O O34 1 0.400 0.741 0.739 1.0 O O35 1 0.739 0.400 0.741 1.0 O O36 1 0.601 0.259 0.261 1.0 O O37 1 0.259 0.261 0.601 1.0 O O38 1 0.797 0.274 0.511 1.0 O O39 1 0.274 0.511 0.797 1.0 O O40 1 0.511 0.797 0.274 1.0 O O41 1 0.011 0.774 0.297 1.0 O O42 1 0.774 0.297 0.011 1.0 O O43 1 0.297 0.011 0.774 1.0 O O44 1 0.078 0.249 0.422 1.0 O O45 1 0.249 0.422 0.078 1.0 O O46 1 0.422 0.078 0.249 1.0 O O47 1 0.922 0.749 0.578 1.0 O O48 1 0.749 0.578 0.922 1.0 O O49 1 0.578 0.922 0.749 1.0 O O50 1 0.203 0.726 0.488 1.0 O O51 1 0.261 0.601 0.259 1.0 [/CIF]

RbLa(SeO4)2

P2_1/c

monoclinic

RbLa(SeO4)2 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(7), one O(8), two equivalent O(6), and three equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(8), two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(7) atom. In the second Se site, Se(2) is bonded in a tetrahedral geometry to one O(4), one O(5), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to two equivalent La(1) and one Se(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Rb(1) and one Se(2) atom. In the third O site, O(7) is bonded in a 4-coordinate geometry to one Rb(1), two equivalent La(1), and one Se(1) atom. In the fourth O site, O(8) is bonded in a 3-coordinate geometry to one Rb(1), one La(1), and one Se(2) atom. In the fifth O site, O(1) is bonded in a 3-coordinate geometry to one Rb(1), one La(1), and one Se(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent La(1) and one Se(1) atom. In the seventh O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Rb(1) and one Se(1) atom. In the eighth O site, O(4) is bonded in a 3-coordinate geometry to one Rb(1), one La(1), and one Se(2) atom.

RbLa(SeO4)2 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(7), one O(8), two equivalent O(6), and three equivalent O(3) atoms. The Rb(1)-O(1) bond length is 3.10 Å. The Rb(1)-O(4) bond length is 2.92 Å. The Rb(1)-O(7) bond length is 3.17 Å. The Rb(1)-O(8) bond length is 3.06 Å. There is one shorter (2.87 Å) and one longer (2.93 Å) Rb(1)-O(6) bond length. There are a spread of Rb(1)-O(3) bond distances ranging from 2.93-3.16 Å. La(1) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(8), two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms. The La(1)-O(1) bond length is 2.51 Å. The La(1)-O(4) bond length is 2.58 Å. The La(1)-O(8) bond length is 2.55 Å. There is one shorter (2.62 Å) and one longer (2.63 Å) La(1)-O(2) bond length. There is one shorter (2.55 Å) and one longer (2.58 Å) La(1)-O(5) bond length. There is one shorter (2.64 Å) and one longer (2.81 Å) La(1)-O(7) bond length. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(7) atom. The Se(1)-O(1) bond length is 1.67 Å. The Se(1)-O(2) bond length is 1.71 Å. The Se(1)-O(3) bond length is 1.64 Å. The Se(1)-O(7) bond length is 1.71 Å. In the second Se site, Se(2) is bonded in a tetrahedral geometry to one O(4), one O(5), one O(6), and one O(8) atom. The Se(2)-O(4) bond length is 1.68 Å. The Se(2)-O(5) bond length is 1.71 Å. The Se(2)-O(6) bond length is 1.64 Å. The Se(2)-O(8) bond length is 1.68 Å. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to two equivalent La(1) and one Se(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Rb(1) and one Se(2) atom. In the third O site, O(7) is bonded in a 4-coordinate geometry to one Rb(1), two equivalent La(1), and one Se(1) atom. In the fourth O site, O(8) is bonded in a 3-coordinate geometry to one Rb(1), one La(1), and one Se(2) atom. In the fifth O site, O(1) is bonded in a 3-coordinate geometry to one Rb(1), one La(1), and one Se(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent La(1) and one Se(1) atom. In the seventh O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Rb(1) and one Se(1) atom. In the eighth O site, O(4) is bonded in a 3-coordinate geometry to one Rb(1), one La(1), and one Se(2) atom.

[CIF] data_RbLa(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.624 _cell_length_b 9.104 _cell_length_c 11.362 _cell_angle_alpha 88.426 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbLa(SeO4)2 _chemical_formula_sum 'Rb4 La4 Se8 O32' _cell_volume 788.275 _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 Rb Rb0 1 0.349 0.433 0.838 1.0 Rb Rb1 1 0.651 0.567 0.162 1.0 Rb Rb2 1 0.849 0.567 0.662 1.0 Rb Rb3 1 0.151 0.433 0.338 1.0 La La4 1 0.164 0.943 0.848 1.0 La La5 1 0.836 0.057 0.152 1.0 La La6 1 0.664 0.057 0.652 1.0 La La7 1 0.336 0.943 0.348 1.0 Se Se8 1 0.164 0.189 0.607 1.0 Se Se9 1 0.836 0.811 0.393 1.0 Se Se10 1 0.664 0.811 0.893 1.0 Se Se11 1 0.336 0.189 0.107 1.0 Se Se12 1 0.339 0.722 0.589 1.0 Se Se13 1 0.661 0.278 0.411 1.0 Se Se14 1 0.839 0.278 0.911 1.0 Se Se15 1 0.161 0.722 0.089 1.0 O O16 1 0.817 0.870 0.531 1.0 O O17 1 0.183 0.130 0.469 1.0 O O18 1 0.317 0.130 0.969 1.0 O O19 1 0.683 0.870 0.031 1.0 O O20 1 0.503 0.908 0.821 1.0 O O21 1 0.497 0.092 0.179 1.0 O O22 1 0.003 0.092 0.679 1.0 O O23 1 0.997 0.908 0.321 1.0 O O24 1 0.136 0.367 0.606 1.0 O O25 1 0.864 0.633 0.394 1.0 O O26 1 0.636 0.633 0.894 1.0 O O27 1 0.364 0.367 0.106 1.0 O O28 1 0.253 0.702 0.956 1.0 O O29 1 0.747 0.298 0.044 1.0 O O30 1 0.753 0.298 0.544 1.0 O O31 1 0.247 0.702 0.456 1.0 O O32 1 0.439 0.887 0.560 1.0 O O33 1 0.561 0.113 0.440 1.0 O O34 1 0.939 0.113 0.940 1.0 O O35 1 0.061 0.887 0.060 1.0 O O36 1 0.477 0.592 0.628 1.0 O O37 1 0.523 0.408 0.372 1.0 O O38 1 0.977 0.408 0.872 1.0 O O39 1 0.023 0.592 0.128 1.0 O O40 1 0.838 0.860 0.806 1.0 O O41 1 0.162 0.140 0.194 1.0 O O42 1 0.338 0.140 0.694 1.0 O O43 1 0.662 0.860 0.306 1.0 O O44 1 0.185 0.746 0.693 1.0 O O45 1 0.815 0.254 0.307 1.0 O O46 1 0.685 0.254 0.807 1.0 O O47 1 0.315 0.746 0.193 1.0 [/CIF]

Li2CrO2

P2/c

monoclinic

Li2CrO2 crystallizes in the monoclinic P2/c space group. Li(1) is bonded to four equivalent O(1) atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. Cr(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. O(1) is bonded to four equivalent Li(1) and two equivalent Cr(1) atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 pentagonal pyramids.

Li2CrO2 crystallizes in the monoclinic P2/c space group. Li(1) is bonded to four equivalent O(1) atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There is one shorter (2.00 Å) and three longer (2.01 Å) Li(1)-O(1) bond lengths. Cr(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Cr(1)-O(1) bond lengths. O(1) is bonded to four equivalent Li(1) and two equivalent Cr(1) atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 pentagonal pyramids.

[CIF] data_Li2CrO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.932 _cell_length_b 3.486 _cell_length_c 5.516 _cell_angle_alpha 100.617 _cell_angle_beta 90.000 _cell_angle_gamma 114.871 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CrO2 _chemical_formula_sum 'Li2 Cr1 O2' _cell_volume 50.083 _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 0.000 0.000 0.000 1.0 Li Li1 1 0.327 0.655 0.369 1.0 Li Li2 1 0.672 0.345 0.631 1.0 O O3 1 0.388 0.775 0.740 1.0 O O4 1 0.612 0.225 0.260 1.0 [/CIF]

CsNH2SO3

Pnma

orthorhombic

CsNH2SO3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. N(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(1) and one S(1) atom. H(1) is bonded in a single-bond geometry to one N(1) atom. S(1) is bonded in a tetrahedral geometry to one N(1), one O(1), and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to three equivalent Cs(1) and one S(1) atom.

CsNH2SO3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. There is one shorter (3.07 Å) and two longer (3.52 Å) Cs(1)-O(1) bond lengths. All Cs(1)-O(2) bond lengths are 3.33 Å. N(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(1) and one S(1) atom. Both N(1)-H(1) bond lengths are 1.02 Å. The N(1)-S(1) bond length is 1.71 Å. H(1) is bonded in a single-bond geometry to one N(1) atom. S(1) is bonded in a tetrahedral geometry to one N(1), one O(1), and two equivalent O(2) atoms. The S(1)-O(1) bond length is 1.47 Å. Both S(1)-O(2) bond lengths are 1.47 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to three equivalent Cs(1) and one S(1) atom.

[CIF] data_CsH2SNO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.789 _cell_length_b 8.686 _cell_length_c 8.702 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsH2SNO3 _chemical_formula_sum 'Cs4 H8 S4 N4 O12' _cell_volume 513.144 _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 Cs Cs0 1 0.750 0.900 0.391 1.0 Cs Cs1 1 0.750 0.600 0.891 1.0 Cs Cs2 1 0.250 0.100 0.609 1.0 Cs Cs3 1 0.250 0.400 0.109 1.0 H H4 1 0.130 0.032 0.002 1.0 H H5 1 0.370 0.468 0.502 1.0 H H6 1 0.630 0.968 0.998 1.0 H H7 1 0.870 0.532 0.498 1.0 H H8 1 0.870 0.968 0.998 1.0 H H9 1 0.630 0.532 0.498 1.0 H H10 1 0.370 0.032 0.002 1.0 H H11 1 0.130 0.468 0.502 1.0 S S12 1 0.250 0.844 0.155 1.0 S S13 1 0.250 0.656 0.655 1.0 S S14 1 0.750 0.156 0.845 1.0 S S15 1 0.750 0.344 0.345 1.0 N N16 1 0.250 0.960 0.997 1.0 N N17 1 0.250 0.540 0.497 1.0 N N18 1 0.750 0.040 0.003 1.0 N N19 1 0.750 0.460 0.503 1.0 O O20 1 0.250 0.942 0.293 1.0 O O21 1 0.250 0.558 0.793 1.0 O O22 1 0.750 0.058 0.707 1.0 O O23 1 0.750 0.442 0.207 1.0 O O24 1 0.432 0.755 0.138 1.0 O O25 1 0.068 0.745 0.638 1.0 O O26 1 0.932 0.245 0.862 1.0 O O27 1 0.568 0.255 0.362 1.0 O O28 1 0.568 0.245 0.862 1.0 O O29 1 0.932 0.255 0.362 1.0 O O30 1 0.068 0.755 0.138 1.0 O O31 1 0.432 0.745 0.638 1.0 [/CIF]

LiBa2(NiO3)2

Cm

monoclinic

LiBa2(NiO3)2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form face-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form face-sharing NiO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(1), one Ba(1), one Ba(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and face-sharing OBa2LiNi2 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom.

LiBa2(NiO3)2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(2) atoms. The Li(1)-O(4) bond length is 1.84 Å. Both Li(1)-O(2) bond lengths are 1.96 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Ba(1)-O(4) bond length is 2.58 Å. Both Ba(1)-O(1) bond lengths are 2.77 Å. Both Ba(1)-O(2) bond lengths are 2.64 Å. Both Ba(1)-O(3) bond lengths are 2.93 Å. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. The Ba(2)-O(3) bond length is 2.61 Å. Both Ba(2)-O(2) bond lengths are 2.75 Å. Both Ba(2)-O(4) bond lengths are 2.91 Å. There are two shorter (3.02 Å) and two longer (3.03 Å) Ba(2)-O(1) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form face-sharing NiO6 octahedra. The Ni(1)-O(3) bond length is 1.87 Å. The Ni(1)-O(4) bond length is 1.93 Å. Both Ni(1)-O(1) bond lengths are 1.91 Å. Both Ni(1)-O(2) bond lengths are 1.93 Å. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form face-sharing NiO6 octahedra. The Ni(2)-O(3) bond length is 2.12 Å. The Ni(2)-O(4) bond length is 2.09 Å. Both Ni(2)-O(1) bond lengths are 1.96 Å. Both Ni(2)-O(2) bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(1), one Ba(1), one Ba(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and face-sharing OBa2LiNi2 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom.

[CIF] data_Ba2Li(NiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.752 _cell_length_b 6.035 _cell_length_c 5.073 _cell_angle_alpha 102.819 _cell_angle_beta 90.000 _cell_angle_gamma 118.456 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Li(NiO3)2 _chemical_formula_sum 'Ba2 Li1 Ni2 O6' _cell_volume 149.810 _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 0.629 0.258 0.864 1.0 Ba Ba1 1 0.335 0.671 0.250 1.0 Li Li2 1 0.795 0.589 0.496 1.0 Ni Ni3 1 0.015 0.030 0.485 1.0 Ni Ni4 1 0.005 0.010 0.984 1.0 O O5 1 0.857 0.161 0.273 1.0 O O6 1 0.722 0.866 0.686 1.0 O O7 1 0.159 0.318 0.787 1.0 O O8 1 0.858 0.716 0.191 1.0 O O9 1 0.144 0.866 0.686 1.0 O O10 1 0.304 0.161 0.273 1.0 [/CIF]

LiClH2O

Cmcm

orthorhombic

LiClH2O crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent Cl(1) atoms to form distorted edge-sharing LiCl4O2 octahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent Cl(1) atoms. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded to one Li(1), one Li(2), and two equivalent H(1) atoms to form distorted corner-sharing OLi2H2 tetrahedra. Cl(1) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Li(1) atoms.

LiClH2O crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent Cl(1) atoms to form distorted edge-sharing LiCl4O2 octahedra. Both Li(1)-O(1) bond lengths are 2.05 Å. All Li(1)-Cl(1) bond lengths are 2.69 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent Cl(1) atoms. Both Li(2)-O(1) bond lengths are 2.03 Å. Both Li(2)-Cl(1) bond lengths are 2.56 Å. H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 1.00 Å. O(1) is bonded to one Li(1), one Li(2), and two equivalent H(1) atoms to form distorted corner-sharing OLi2H2 tetrahedra. Cl(1) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Li(1) atoms.

[CIF] data_LiH2ClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.487 _cell_length_b 5.487 _cell_length_c 7.708 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 91.315 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiH2ClO _chemical_formula_sum 'Li4 H8 Cl4 O4' _cell_volume 231.980 _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 0.500 0.500 0.000 1.0 Li Li1 1 0.500 0.500 0.500 1.0 Li Li2 1 0.820 0.180 0.750 1.0 Li Li3 1 0.180 0.820 0.250 1.0 H H4 1 0.711 0.088 0.070 1.0 H H5 1 0.711 0.088 0.430 1.0 H H6 1 0.088 0.711 0.570 1.0 H H7 1 0.088 0.711 0.930 1.0 H H8 1 0.912 0.289 0.070 1.0 H H9 1 0.289 0.912 0.570 1.0 H H10 1 0.912 0.289 0.430 1.0 H H11 1 0.289 0.912 0.930 1.0 Cl Cl12 1 0.227 0.286 0.250 1.0 Cl Cl13 1 0.286 0.227 0.750 1.0 Cl Cl14 1 0.773 0.714 0.750 1.0 Cl Cl15 1 0.714 0.773 0.250 1.0 O O16 1 0.239 0.761 0.506 1.0 O O17 1 0.761 0.239 0.006 1.0 O O18 1 0.761 0.239 0.494 1.0 O O19 1 0.239 0.761 0.994 1.0 [/CIF]

Li4Ti3V3Mn2O16

Cm

monoclinic

Li4Ti3V3Mn2O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-65°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second V site, V(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent V(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Mn site, Mn(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one V(2), and one Mn(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one Mn(1) atom to form distorted OLiTi2Mn tetrahedra that share corners with two equivalent O(4)LiTi2V tetrahedra, corners with two equivalent O(6)LiTiMnV tetrahedra, a cornercorner with one O(8)LiMnV2 trigonal pyramid, and edges with two equivalent O(6)LiTiMnV tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one V(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one V(1) atom to form distorted OLiTi2V tetrahedra that share corners with two equivalent O(2)LiTi2Mn tetrahedra, corners with four equivalent O(6)LiTiMnV tetrahedra, and a cornercorner with one O(8)LiMnV2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Ti(2), and two equivalent V(2) atoms to form distorted OLiTiV2 tetrahedra that share corners with two equivalent O(12)LiMnV2 tetrahedra, corners with four equivalent O(9)LiTiMnV tetrahedra, and an edgeedge with one O(8)LiMnV2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one V(1), and one Mn(1) atom to form distorted OLiTiMnV tetrahedra that share a cornercorner with one O(2)LiTi2Mn tetrahedra, a cornercorner with one O(6)LiTiMnV tetrahedra, corners with two equivalent O(4)LiTi2V tetrahedra, a cornercorner with one O(8)LiMnV2 trigonal pyramid, an edgeedge with one O(2)LiTi2Mn tetrahedra, and an edgeedge with one O(6)LiTiMnV tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded to one Li(3), two equivalent V(2), and one Mn(1) atom to form OLiMnV2 trigonal pyramids that share a cornercorner with one O(2)LiTi2Mn tetrahedra, a cornercorner with one O(4)LiTi2V tetrahedra, corners with two equivalent O(12)LiMnV2 tetrahedra, corners with two equivalent O(6)LiTiMnV tetrahedra, corners with two equivalent O(9)LiTiMnV tetrahedra, and an edgeedge with one O(5)LiTiV2 tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one V(2), and one Mn(2) atom to form distorted OLiTiMnV tetrahedra that share a cornercorner with one O(12)LiMnV2 tetrahedra, a cornercorner with one O(9)LiTiMnV tetrahedra, corners with two equivalent O(5)LiTiV2 tetrahedra, a cornercorner with one O(8)LiMnV2 trigonal pyramid, an edgeedge with one O(12)LiMnV2 tetrahedra, and an edgeedge with one O(9)LiTiMnV tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(2), and two equivalent V(2) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(1), and one Mn(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent V(2), and one Mn(2) atom to form distorted OLiMnV2 tetrahedra that share corners with two equivalent O(9)LiTiMnV tetrahedra, corners with two equivalent O(5)LiTiV2 tetrahedra, corners with two equivalent O(8)LiMnV2 trigonal pyramids, and edges with two equivalent O(9)LiTiMnV tetrahedra.

Li4Ti3V3Mn2O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-65°. The Li(1)-O(12) bond length is 1.97 Å. The Li(1)-O(3) bond length is 2.05 Å. Both Li(1)-O(9) bond lengths are 1.98 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. The Li(2)-O(5) bond length is 1.80 Å. The Li(2)-O(7) bond length is 1.94 Å. Both Li(2)-O(11) bond lengths are 1.94 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. The Li(3)-O(4) bond length is 1.80 Å. The Li(3)-O(8) bond length is 1.92 Å. Both Li(3)-O(1) bond lengths are 1.94 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. The Li(4)-O(10) bond length is 2.04 Å. The Li(4)-O(2) bond length is 1.97 Å. Both Li(4)-O(6) bond lengths are 1.97 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Ti(1)-O(11) bond length is 2.07 Å. The Ti(1)-O(2) bond length is 1.96 Å. The Ti(1)-O(3) bond length is 1.99 Å. The Ti(1)-O(4) bond length is 1.96 Å. The Ti(1)-O(6) bond length is 1.93 Å. The Ti(1)-O(7) bond length is 1.99 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Ti(2)-O(10) bond length is 2.04 Å. The Ti(2)-O(5) bond length is 1.94 Å. Both Ti(2)-O(1) bond lengths are 2.03 Å. Both Ti(2)-O(9) bond lengths are 1.95 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. The V(1)-O(3) bond length is 1.99 Å. The V(1)-O(4) bond length is 2.00 Å. Both V(1)-O(11) bond lengths are 1.92 Å. Both V(1)-O(6) bond lengths are 1.99 Å. In the second V site, V(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. The V(2)-O(1) bond length is 1.95 Å. The V(2)-O(10) bond length is 1.96 Å. The V(2)-O(12) bond length is 1.92 Å. The V(2)-O(5) bond length is 2.01 Å. The V(2)-O(8) bond length is 2.00 Å. The V(2)-O(9) bond length is 1.98 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent V(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. The Mn(1)-O(2) bond length is 2.24 Å. The Mn(1)-O(8) bond length is 2.09 Å. Both Mn(1)-O(1) bond lengths are 2.06 Å. Both Mn(1)-O(6) bond lengths are 2.20 Å. In the second Mn site, Mn(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Mn(2)-O(12) bond length is 2.24 Å. The Mn(2)-O(7) bond length is 2.11 Å. Both Mn(2)-O(11) bond lengths are 2.07 Å. Both Mn(2)-O(9) bond lengths are 2.15 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one V(2), and one Mn(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one Mn(1) atom to form distorted OLiTi2Mn tetrahedra that share corners with two equivalent O(4)LiTi2V tetrahedra, corners with two equivalent O(6)LiTiMnV tetrahedra, a cornercorner with one O(8)LiMnV2 trigonal pyramid, and edges with two equivalent O(6)LiTiMnV tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one V(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one V(1) atom to form distorted OLiTi2V tetrahedra that share corners with two equivalent O(2)LiTi2Mn tetrahedra, corners with four equivalent O(6)LiTiMnV tetrahedra, and a cornercorner with one O(8)LiMnV2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Ti(2), and two equivalent V(2) atoms to form distorted OLiTiV2 tetrahedra that share corners with two equivalent O(12)LiMnV2 tetrahedra, corners with four equivalent O(9)LiTiMnV tetrahedra, and an edgeedge with one O(8)LiMnV2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one V(1), and one Mn(1) atom to form distorted OLiTiMnV tetrahedra that share a cornercorner with one O(2)LiTi2Mn tetrahedra, a cornercorner with one O(6)LiTiMnV tetrahedra, corners with two equivalent O(4)LiTi2V tetrahedra, a cornercorner with one O(8)LiMnV2 trigonal pyramid, an edgeedge with one O(2)LiTi2Mn tetrahedra, and an edgeedge with one O(6)LiTiMnV tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded to one Li(3), two equivalent V(2), and one Mn(1) atom to form OLiMnV2 trigonal pyramids that share a cornercorner with one O(2)LiTi2Mn tetrahedra, a cornercorner with one O(4)LiTi2V tetrahedra, corners with two equivalent O(12)LiMnV2 tetrahedra, corners with two equivalent O(6)LiTiMnV tetrahedra, corners with two equivalent O(9)LiTiMnV tetrahedra, and an edgeedge with one O(5)LiTiV2 tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one V(2), and one Mn(2) atom to form distorted OLiTiMnV tetrahedra that share a cornercorner with one O(12)LiMnV2 tetrahedra, a cornercorner with one O(9)LiTiMnV tetrahedra, corners with two equivalent O(5)LiTiV2 tetrahedra, a cornercorner with one O(8)LiMnV2 trigonal pyramid, an edgeedge with one O(12)LiMnV2 tetrahedra, and an edgeedge with one O(9)LiTiMnV tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(2), and two equivalent V(2) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(1), and one Mn(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent V(2), and one Mn(2) atom to form distorted OLiMnV2 tetrahedra that share corners with two equivalent O(9)LiTiMnV tetrahedra, corners with two equivalent O(5)LiTiV2 tetrahedra, corners with two equivalent O(8)LiMnV2 trigonal pyramids, and edges with two equivalent O(9)LiTiMnV tetrahedra.

[CIF] data_Li4Ti3Mn2V3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.881 _cell_length_b 5.881 _cell_length_c 9.777 _cell_angle_alpha 89.717 _cell_angle_beta 89.717 _cell_angle_gamma 59.717 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Ti3Mn2V3O16 _chemical_formula_sum 'Li4 Ti3 Mn2 V3 O16' _cell_volume 292.040 _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 0.329 0.329 0.895 1.0 Li Li1 1 0.003 0.003 0.995 1.0 Li Li2 1 0.001 0.001 0.498 1.0 Li Li3 1 0.666 0.666 0.393 1.0 Ti Ti4 1 0.662 0.165 0.218 1.0 Ti Ti5 1 0.165 0.662 0.218 1.0 Ti Ti6 1 0.831 0.831 0.721 1.0 Mn Mn7 1 0.329 0.329 0.495 1.0 Mn Mn8 1 0.667 0.667 0.992 1.0 V V9 1 0.169 0.169 0.208 1.0 V V10 1 0.346 0.814 0.712 1.0 V V11 1 0.814 0.346 0.712 1.0 O O12 1 0.677 0.163 0.604 1.0 O O13 1 0.483 0.483 0.331 1.0 O O14 1 0.337 0.337 0.104 1.0 O O15 1 0.001 0.001 0.314 1.0 O O16 1 1.000 1.000 0.811 1.0 O O17 1 0.163 0.677 0.604 1.0 O O18 1 0.481 0.035 0.330 1.0 O O19 1 0.035 0.481 0.330 1.0 O O20 1 0.843 0.843 0.104 1.0 O O21 1 0.156 0.156 0.610 1.0 O O22 1 0.958 0.513 0.831 1.0 O O23 1 0.513 0.958 0.831 1.0 O O24 1 0.668 0.668 0.602 1.0 O O25 1 0.847 0.322 0.105 1.0 O O26 1 0.512 0.512 0.831 1.0 O O27 1 0.322 0.847 0.105 1.0 [/CIF]

IrCo3

P-6m2

hexagonal

IrCo3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Ir(1) is bonded to six equivalent Ir(1) and six equivalent Co(2) atoms to form IrCo6Ir6 cuboctahedra that share corners with six equivalent Ir(1)Co6Ir6 cuboctahedra, corners with twelve equivalent Co(1)Co12 cuboctahedra, edges with six equivalent Ir(1)Co6Ir6 cuboctahedra, edges with twelve equivalent Co(2)Co9Ir3 cuboctahedra, faces with two equivalent Co(1)Co12 cuboctahedra, faces with six equivalent Ir(1)Co6Ir6 cuboctahedra, and faces with twelve equivalent Co(2)Co9Ir3 cuboctahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Co(1) and six equivalent Co(2) atoms to form CoCo12 cuboctahedra that share corners with six equivalent Co(1)Co12 cuboctahedra, corners with twelve equivalent Ir(1)Co6Ir6 cuboctahedra, edges with six equivalent Co(1)Co12 cuboctahedra, edges with twelve equivalent Co(2)Co9Ir3 cuboctahedra, faces with two equivalent Ir(1)Co6Ir6 cuboctahedra, faces with six equivalent Co(1)Co12 cuboctahedra, and faces with twelve equivalent Co(2)Co9Ir3 cuboctahedra. In the second Co site, Co(2) is bonded to three equivalent Ir(1), three equivalent Co(1), and six equivalent Co(2) atoms to form distorted CoCo9Ir3 cuboctahedra that share corners with eighteen equivalent Co(2)Co9Ir3 cuboctahedra, edges with six equivalent Ir(1)Co6Ir6 cuboctahedra, edges with six equivalent Co(1)Co12 cuboctahedra, edges with six equivalent Co(2)Co9Ir3 cuboctahedra, faces with six equivalent Ir(1)Co6Ir6 cuboctahedra, faces with six equivalent Co(1)Co12 cuboctahedra, and faces with eight equivalent Co(2)Co9Ir3 cuboctahedra.

IrCo3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Ir(1) is bonded to six equivalent Ir(1) and six equivalent Co(2) atoms to form IrCo6Ir6 cuboctahedra that share corners with six equivalent Ir(1)Co6Ir6 cuboctahedra, corners with twelve equivalent Co(1)Co12 cuboctahedra, edges with six equivalent Ir(1)Co6Ir6 cuboctahedra, edges with twelve equivalent Co(2)Co9Ir3 cuboctahedra, faces with two equivalent Co(1)Co12 cuboctahedra, faces with six equivalent Ir(1)Co6Ir6 cuboctahedra, and faces with twelve equivalent Co(2)Co9Ir3 cuboctahedra. All Ir(1)-Ir(1) bond lengths are 2.61 Å. All Ir(1)-Co(2) bond lengths are 2.61 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Co(1) and six equivalent Co(2) atoms to form CoCo12 cuboctahedra that share corners with six equivalent Co(1)Co12 cuboctahedra, corners with twelve equivalent Ir(1)Co6Ir6 cuboctahedra, edges with six equivalent Co(1)Co12 cuboctahedra, edges with twelve equivalent Co(2)Co9Ir3 cuboctahedra, faces with two equivalent Ir(1)Co6Ir6 cuboctahedra, faces with six equivalent Co(1)Co12 cuboctahedra, and faces with twelve equivalent Co(2)Co9Ir3 cuboctahedra. All Co(1)-Co(1) bond lengths are 2.61 Å. All Co(1)-Co(2) bond lengths are 2.45 Å. In the second Co site, Co(2) is bonded to three equivalent Ir(1), three equivalent Co(1), and six equivalent Co(2) atoms to form distorted CoCo9Ir3 cuboctahedra that share corners with eighteen equivalent Co(2)Co9Ir3 cuboctahedra, edges with six equivalent Ir(1)Co6Ir6 cuboctahedra, edges with six equivalent Co(1)Co12 cuboctahedra, edges with six equivalent Co(2)Co9Ir3 cuboctahedra, faces with six equivalent Ir(1)Co6Ir6 cuboctahedra, faces with six equivalent Co(1)Co12 cuboctahedra, and faces with eight equivalent Co(2)Co9Ir3 cuboctahedra. All Co(2)-Co(2) bond lengths are 2.61 Å.

[CIF] data_Co3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.609 _cell_length_b 2.609 _cell_length_c 8.127 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3Ir _chemical_formula_sum 'Co3 Ir1' _cell_volume 47.899 _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 Co Co0 1 0.333 0.667 0.000 1.0 Co Co1 1 0.000 0.000 0.762 1.0 Co Co2 1 0.000 0.000 0.238 1.0 Ir Ir3 1 0.333 0.667 0.500 1.0 [/CIF]

YMo3B7

Pnma

orthorhombic

YMo3B7 crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 12-coordinate geometry to one B(4), one B(7), two equivalent B(1), two equivalent B(2), two equivalent B(3), two equivalent B(6), and three equivalent B(5) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to one B(1), one B(2), one B(3), two equivalent B(4), two equivalent B(6), and two equivalent B(7) atoms. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to one B(2), one B(7), two equivalent B(3), two equivalent B(6), and three equivalent B(5) atoms. In the third Mo site, Mo(3) is bonded to one B(3), one B(6), two equivalent B(2), two equivalent B(7), three equivalent B(1), and three equivalent B(4) atoms to form face-sharing MoB12 cuboctahedra. There are seven inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(1), three equivalent Mo(3), one B(2), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(1), one Mo(2), two equivalent Mo(3), one B(1), and two equivalent B(6) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(1), one Mo(3), two equivalent Mo(2), one B(5), and two equivalent B(7) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Y(1), two equivalent Mo(1), three equivalent Mo(3), one B(7), and two equivalent B(1) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent Mo(2), one B(3), and two equivalent B(5) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), and two equivalent B(2) atoms. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to one Y(1), one Mo(2), two equivalent Mo(1), two equivalent Mo(3), one B(4), and two equivalent B(3) atoms.

YMo3B7 crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 12-coordinate geometry to one B(4), one B(7), two equivalent B(1), two equivalent B(2), two equivalent B(3), two equivalent B(6), and three equivalent B(5) atoms. The Y(1)-B(4) bond length is 2.80 Å. The Y(1)-B(7) bond length is 2.79 Å. Both Y(1)-B(1) bond lengths are 2.73 Å. Both Y(1)-B(2) bond lengths are 2.71 Å. Both Y(1)-B(3) bond lengths are 2.69 Å. There is one shorter (2.81 Å) and one longer (3.31 Å) Y(1)-B(6) bond length. There are two shorter (2.72 Å) and one longer (2.87 Å) Y(1)-B(5) bond length. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to one B(1), one B(2), one B(3), two equivalent B(4), two equivalent B(6), and two equivalent B(7) atoms. The Mo(1)-B(1) bond length is 2.30 Å. The Mo(1)-B(2) bond length is 2.36 Å. The Mo(1)-B(3) bond length is 2.25 Å. Both Mo(1)-B(4) bond lengths are 2.30 Å. Both Mo(1)-B(6) bond lengths are 2.34 Å. Both Mo(1)-B(7) bond lengths are 2.25 Å. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to one B(2), one B(7), two equivalent B(3), two equivalent B(6), and three equivalent B(5) atoms. The Mo(2)-B(2) bond length is 2.32 Å. The Mo(2)-B(7) bond length is 2.23 Å. Both Mo(2)-B(3) bond lengths are 2.30 Å. Both Mo(2)-B(6) bond lengths are 2.31 Å. There is one shorter (2.25 Å) and two longer (2.31 Å) Mo(2)-B(5) bond lengths. In the third Mo site, Mo(3) is bonded to one B(3), one B(6), two equivalent B(2), two equivalent B(7), three equivalent B(1), and three equivalent B(4) atoms to form face-sharing MoB12 cuboctahedra. The Mo(3)-B(3) bond length is 2.47 Å. The Mo(3)-B(6) bond length is 2.39 Å. Both Mo(3)-B(2) bond lengths are 2.43 Å. Both Mo(3)-B(7) bond lengths are 2.42 Å. There are two shorter (2.41 Å) and one longer (2.54 Å) Mo(3)-B(1) bond length. There is one shorter (2.34 Å) and two longer (2.46 Å) Mo(3)-B(4) bond lengths. There are seven inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(1), three equivalent Mo(3), one B(2), and two equivalent B(4) atoms. The B(1)-B(2) bond length is 1.76 Å. Both B(1)-B(4) bond lengths are 1.80 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(1), one Mo(2), two equivalent Mo(3), one B(1), and two equivalent B(6) atoms. Both B(2)-B(6) bond lengths are 1.81 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(1), one Mo(3), two equivalent Mo(2), one B(5), and two equivalent B(7) atoms. The B(3)-B(5) bond length is 1.75 Å. Both B(3)-B(7) bond lengths are 1.81 Å. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Y(1), two equivalent Mo(1), three equivalent Mo(3), one B(7), and two equivalent B(1) atoms. The B(4)-B(7) bond length is 1.84 Å. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent Mo(2), one B(3), and two equivalent B(5) atoms. Both B(5)-B(5) bond lengths are 1.82 Å. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), and two equivalent B(2) atoms. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to one Y(1), one Mo(2), two equivalent Mo(1), two equivalent Mo(3), one B(4), and two equivalent B(3) atoms.

[CIF] data_YB7Mo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.099 _cell_length_b 11.008 _cell_length_c 12.869 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YB7Mo3 _chemical_formula_sum 'Y4 B28 Mo12' _cell_volume 438.952 _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 Y Y0 1 0.750 0.949 0.308 1.0 Y Y1 1 0.250 0.051 0.692 1.0 Y Y2 1 0.750 0.449 0.192 1.0 Y Y3 1 0.250 0.551 0.808 1.0 B B4 1 0.750 0.511 0.637 1.0 B B5 1 0.250 0.489 0.363 1.0 B B6 1 0.750 0.011 0.863 1.0 B B7 1 0.250 0.989 0.137 1.0 B B8 1 0.750 0.666 0.667 1.0 B B9 1 0.250 0.334 0.333 1.0 B B10 1 0.750 0.166 0.833 1.0 B B11 1 0.250 0.834 0.167 1.0 B B12 1 0.750 0.686 0.933 1.0 B B13 1 0.250 0.314 0.067 1.0 B B14 1 0.750 0.186 0.567 1.0 B B15 1 0.250 0.814 0.433 1.0 B B16 1 0.750 0.568 0.384 1.0 B B17 1 0.250 0.432 0.616 1.0 B B18 1 0.750 0.068 0.116 1.0 B B19 1 0.250 0.932 0.884 1.0 B B20 1 0.750 0.538 0.982 1.0 B B21 1 0.250 0.462 0.018 1.0 B B22 1 0.750 0.038 0.518 1.0 B B23 1 0.250 0.962 0.482 1.0 B B24 1 0.750 0.749 0.173 1.0 B B25 1 0.250 0.251 0.827 1.0 B B26 1 0.750 0.249 0.327 1.0 B B27 1 0.250 0.751 0.673 1.0 B B28 1 0.750 0.730 0.418 1.0 B B29 1 0.250 0.270 0.582 1.0 B B30 1 0.750 0.230 0.082 1.0 B B31 1 0.250 0.770 0.918 1.0 Mo Mo32 1 0.750 0.816 0.798 1.0 Mo Mo33 1 0.250 0.184 0.202 1.0 Mo Mo34 1 0.750 0.316 0.702 1.0 Mo Mo35 1 0.250 0.684 0.298 1.0 Mo Mo36 1 0.750 0.840 0.564 1.0 Mo Mo37 1 0.250 0.160 0.436 1.0 Mo Mo38 1 0.750 0.340 0.936 1.0 Mo Mo39 1 0.250 0.660 0.064 1.0 Mo Mo40 1 0.750 0.882 0.027 1.0 Mo Mo41 1 0.250 0.118 0.973 1.0 Mo Mo42 1 0.750 0.382 0.473 1.0 Mo Mo43 1 0.250 0.618 0.527 1.0 [/CIF]

TiV2Al

Cmm2

orthorhombic

TiV2Al crystallizes in the orthorhombic Cmm2 space group. Ti(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1), two equivalent V(1), and two equivalent Al(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent V(2), and four equivalent V(1) atoms. In the second V site, V(2) is bonded in a 8-coordinate geometry to two equivalent V(1), four equivalent V(2), and two equivalent Al(1) atoms. Al(1) is bonded in a distorted body-centered cubic geometry to two equivalent Ti(1), two equivalent V(2), and four equivalent Al(1) atoms.

TiV2Al crystallizes in the orthorhombic Cmm2 space group. Ti(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1), two equivalent V(1), and two equivalent Al(1) atoms. All Ti(1)-Ti(1) bond lengths are 2.69 Å. Both Ti(1)-V(1) bond lengths are 2.67 Å. Both Ti(1)-Al(1) bond lengths are 2.83 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent V(2), and four equivalent V(1) atoms. Both V(1)-V(2) bond lengths are 2.55 Å. All V(1)-V(1) bond lengths are 2.69 Å. In the second V site, V(2) is bonded in a 8-coordinate geometry to two equivalent V(1), four equivalent V(2), and two equivalent Al(1) atoms. All V(2)-V(2) bond lengths are 2.69 Å. Both V(2)-Al(1) bond lengths are 2.67 Å. Al(1) is bonded in a distorted body-centered cubic geometry to two equivalent Ti(1), two equivalent V(2), and four equivalent Al(1) atoms. All Al(1)-Al(1) bond lengths are 2.69 Å.

[CIF] data_TiAlV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.694 _cell_length_b 2.694 _cell_length_c 8.595 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 107.168 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlV2 _chemical_formula_sum 'Ti1 Al1 V2' _cell_volume 59.586 _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 Ti Ti0 1 0.500 0.500 0.739 1.0 Al Al1 1 0.000 0.000 0.011 1.0 V V2 1 0.000 0.000 0.491 1.0 V V3 1 0.500 0.500 0.260 1.0 [/CIF]

Hf2CoAl3

P6_3/mmc

hexagonal

Hf2CoAl3 crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded in a 16-coordinate geometry to four equivalent Hf(1), three equivalent Co(1), and nine equivalent Al(1) atoms. Co(1) is bonded to six equivalent Hf(1) and six equivalent Al(1) atoms to form CoHf6Al6 cuboctahedra that share corners with twelve equivalent Al(1)Hf6Al4Co2 cuboctahedra, edges with six equivalent Co(1)Hf6Al6 cuboctahedra, faces with two equivalent Co(1)Hf6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Hf6Al4Co2 cuboctahedra. Al(1) is bonded to six equivalent Hf(1), two equivalent Co(1), and four equivalent Al(1) atoms to form distorted AlHf6Al4Co2 cuboctahedra that share corners with four equivalent Co(1)Hf6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Hf6Al4Co2 cuboctahedra, edges with six equivalent Al(1)Hf6Al4Co2 cuboctahedra, faces with six equivalent Co(1)Hf6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Hf6Al4Co2 cuboctahedra.

Hf2CoAl3 crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded in a 16-coordinate geometry to four equivalent Hf(1), three equivalent Co(1), and nine equivalent Al(1) atoms. There is one shorter (3.12 Å) and three longer (3.18 Å) Hf(1)-Hf(1) bond lengths. All Hf(1)-Co(1) bond lengths are 3.06 Å. There are three shorter (2.97 Å) and six longer (3.04 Å) Hf(1)-Al(1) bond lengths. Co(1) is bonded to six equivalent Hf(1) and six equivalent Al(1) atoms to form CoHf6Al6 cuboctahedra that share corners with twelve equivalent Al(1)Hf6Al4Co2 cuboctahedra, edges with six equivalent Co(1)Hf6Al6 cuboctahedra, faces with two equivalent Co(1)Hf6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Hf6Al4Co2 cuboctahedra. All Co(1)-Al(1) bond lengths are 2.55 Å. Al(1) is bonded to six equivalent Hf(1), two equivalent Co(1), and four equivalent Al(1) atoms to form distorted AlHf6Al4Co2 cuboctahedra that share corners with four equivalent Co(1)Hf6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Hf6Al4Co2 cuboctahedra, edges with six equivalent Al(1)Hf6Al4Co2 cuboctahedra, faces with six equivalent Co(1)Hf6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Hf6Al4Co2 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.63 Å) Al(1)-Al(1) bond lengths.

[CIF] data_Hf2Al3Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.229 _cell_length_b 5.229 _cell_length_c 8.232 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 60.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Al3Co _chemical_formula_sum 'Hf4 Al6 Co2' _cell_volume 194.964 _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 0.333 0.561 1.0 Hf Hf1 1 0.667 0.667 0.439 1.0 Hf Hf2 1 0.667 0.667 0.061 1.0 Hf Hf3 1 0.333 0.333 0.939 1.0 Al Al4 1 0.834 0.332 0.750 1.0 Al Al5 1 0.332 0.834 0.750 1.0 Al Al6 1 0.834 0.834 0.750 1.0 Al Al7 1 0.166 0.668 0.250 1.0 Al Al8 1 0.668 0.166 0.250 1.0 Al Al9 1 0.166 0.166 0.250 1.0 Co Co10 1 0.000 0.000 0.500 1.0 Co Co11 1 0.000 0.000 0.000 1.0 [/CIF]

Er2Mg

Pm

monoclinic

Er2Mg crystallizes in the monoclinic Pm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted body-centered cubic geometry to two equivalent Er(1), two equivalent Er(2), and four equivalent Er(3) atoms. In the second Mg site, Mg(2) is bonded in a distorted body-centered cubic geometry to two equivalent Er(3), two equivalent Er(4), and four equivalent Er(1) atoms. There are four inequivalent Er sites. In the first Er site, Er(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), four equivalent Mg(2), two equivalent Er(2), and two equivalent Er(4) atoms. In the second Er site, Er(2) is bonded to two equivalent Mg(1), two equivalent Er(1), two equivalent Er(2), two equivalent Er(3), and four equivalent Er(4) atoms to form a mixture of distorted face, corner, and edge-sharing ErEr10Mg2 cuboctahedra. In the third Er site, Er(3) is bonded in a 6-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), two equivalent Er(2), and two equivalent Er(4) atoms. In the fourth Er site, Er(4) is bonded to two equivalent Mg(2), two equivalent Er(1), two equivalent Er(3), two equivalent Er(4), and four equivalent Er(2) atoms to form a mixture of distorted face, corner, and edge-sharing ErEr10Mg2 cuboctahedra.

Er2Mg crystallizes in the monoclinic Pm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted body-centered cubic geometry to two equivalent Er(1), two equivalent Er(2), and four equivalent Er(3) atoms. Both Mg(1)-Er(1) bond lengths are 3.26 Å. Both Mg(1)-Er(2) bond lengths are 3.29 Å. There are two shorter (3.28 Å) and two longer (3.29 Å) Mg(1)-Er(3) bond lengths. In the second Mg site, Mg(2) is bonded in a distorted body-centered cubic geometry to two equivalent Er(3), two equivalent Er(4), and four equivalent Er(1) atoms. There is one shorter (3.25 Å) and one longer (3.26 Å) Mg(2)-Er(3) bond length. There is one shorter (3.28 Å) and one longer (3.30 Å) Mg(2)-Er(4) bond length. There are two shorter (3.28 Å) and two longer (3.29 Å) Mg(2)-Er(1) bond lengths. There are four inequivalent Er sites. In the first Er site, Er(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), four equivalent Mg(2), two equivalent Er(2), and two equivalent Er(4) atoms. There is one shorter (3.56 Å) and one longer (3.57 Å) Er(1)-Er(2) bond length. Both Er(1)-Er(4) bond lengths are 3.54 Å. In the second Er site, Er(2) is bonded to two equivalent Mg(1), two equivalent Er(1), two equivalent Er(2), two equivalent Er(3), and four equivalent Er(4) atoms to form a mixture of distorted face, corner, and edge-sharing ErEr10Mg2 cuboctahedra. Both Er(2)-Er(2) bond lengths are 3.65 Å. Both Er(2)-Er(3) bond lengths are 3.54 Å. All Er(2)-Er(4) bond lengths are 3.34 Å. In the third Er site, Er(3) is bonded in a 6-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), two equivalent Er(2), and two equivalent Er(4) atoms. Both Er(3)-Er(4) bond lengths are 3.56 Å. In the fourth Er site, Er(4) is bonded to two equivalent Mg(2), two equivalent Er(1), two equivalent Er(3), two equivalent Er(4), and four equivalent Er(2) atoms to form a mixture of distorted face, corner, and edge-sharing ErEr10Mg2 cuboctahedra. Both Er(4)-Er(4) bond lengths are 3.65 Å.

[CIF] data_Er2Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.652 _cell_length_b 8.691 _cell_length_c 5.387 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 77.851 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2Mg _chemical_formula_sum 'Er4 Mg2' _cell_volume 167.127 _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 0.981 0.038 0.000 1.0 Er Er1 1 0.660 0.678 0.000 1.0 Er Er2 1 0.796 0.407 0.500 1.0 Er Er3 1 0.115 0.767 0.500 1.0 Mg Mg4 1 0.323 0.355 0.000 1.0 Mg Mg5 1 0.458 0.089 0.500 1.0 [/CIF]

KC1

C2/m

monoclinic

KC1 is Halite, Rock Salt structured and crystallizes in the monoclinic C2/m space group. K(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing KC6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent K(1) atoms to form a mixture of corner and edge-sharing CK6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second C site, C(2) is bonded to six equivalent K(1) atoms to form a mixture of corner and edge-sharing CK6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°.

KC1 is Halite, Rock Salt structured and crystallizes in the monoclinic C2/m space group. K(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing KC6 octahedra. The corner-sharing octahedra are not tilted. There is one shorter (3.05 Å) and two longer (3.10 Å) K(1)-C(1) bond lengths. There are two shorter (3.07 Å) and one longer (3.13 Å) K(1)-C(2) bond length. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent K(1) atoms to form a mixture of corner and edge-sharing CK6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second C site, C(2) is bonded to six equivalent K(1) atoms to form a mixture of corner and edge-sharing CK6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°.

[CIF] data_KC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.365 _cell_length_b 4.365 _cell_length_c 4.366 _cell_angle_alpha 119.977 _cell_angle_beta 119.988 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KC _chemical_formula_sum 'K1 C1' _cell_volume 58.850 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.000 0.000 0.000 1.0 K K1 1 0.500 0.500 0.000 1.0 [/CIF]

(Rb)3Cd

Pm-3m

cubic

(Rb)3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of three 7440-17-7 atoms and one 7440-43-9 atom.

(Rb)3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of three 7440-17-7 atoms and one 7440-43-9 atom.

[CIF] data_Rb3Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.313 _cell_length_b 6.313 _cell_length_c 6.313 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Cd _chemical_formula_sum 'Rb3 Cd1' _cell_volume 251.539 _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 0.000 0.500 0.500 1.0 Rb Rb1 1 0.500 0.000 0.500 1.0 Rb Rb2 1 0.500 0.500 0.000 1.0 Cd Cd3 1 0.000 0.000 0.000 1.0 [/CIF]

Mn3(O2F)2

C2

monoclinic

Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), two equivalent O(4), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent F(1) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom.

Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. The Mn(1)-O(1) bond length is 1.94 Å. The Mn(1)-O(2) bond length is 1.94 Å. The Mn(1)-O(3) bond length is 1.91 Å. The Mn(1)-O(5) bond length is 1.96 Å. The Mn(1)-F(1) bond length is 2.05 Å. The Mn(1)-F(2) bond length is 2.12 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. Both Mn(2)-O(2) bond lengths are 1.98 Å. Both Mn(2)-O(4) bond lengths are 2.00 Å. Both Mn(2)-F(2) bond lengths are 2.11 Å. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), two equivalent O(4), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. The Mn(3)-O(2) bond length is 1.89 Å. The Mn(3)-O(3) bond length is 1.95 Å. There is one shorter (1.92 Å) and one longer (1.97 Å) Mn(3)-O(4) bond length. The Mn(3)-F(1) bond length is 2.03 Å. The Mn(3)-F(2) bond length is 2.04 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent F(1) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. The Mn(4)-O(1) bond length is 1.99 Å. The Mn(4)-O(5) bond length is 1.99 Å. Both Mn(4)-O(3) bond lengths are 1.97 Å. Both Mn(4)-F(1) bond lengths are 2.18 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom.

[CIF] data_Mn3(O2F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.597 _cell_length_b 4.597 _cell_length_c 9.249 _cell_angle_alpha 89.689 _cell_angle_beta 89.689 _cell_angle_gamma 89.993 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3(O2F)2 _chemical_formula_sum 'Mn6 O8 F4' _cell_volume 195.427 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.962 0.989 0.841 1.0 Mn Mn1 1 0.011 0.038 0.159 1.0 Mn Mn2 1 0.988 0.012 0.500 1.0 Mn Mn3 1 0.523 0.488 0.660 1.0 Mn Mn4 1 0.488 0.512 0.000 1.0 Mn Mn5 1 0.512 0.477 0.340 1.0 O O6 1 0.794 0.206 0.000 1.0 O O7 1 0.816 0.199 0.328 1.0 O O8 1 0.801 0.184 0.672 1.0 O O9 1 0.316 0.319 0.171 1.0 O O10 1 0.314 0.299 0.500 1.0 O O11 1 0.681 0.684 0.829 1.0 O O12 1 0.701 0.686 0.500 1.0 O O13 1 0.182 0.818 0.000 1.0 F F14 1 0.289 0.288 0.819 1.0 F F15 1 0.712 0.711 0.181 1.0 F F16 1 0.210 0.802 0.330 1.0 F F17 1 0.198 0.790 0.670 1.0 [/CIF]

Cr(WO4)2

P2/c

monoclinic

Cr(WO4)2 crystallizes in the monoclinic P2/c space group. W(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted WO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. 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 eight equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one W(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent W(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one W(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent W(1) atoms.

Cr(WO4)2 crystallizes in the monoclinic P2/c space group. W(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted WO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. The W(1)-O(1) bond length is 1.87 Å. The W(1)-O(3) bond length is 1.83 Å. There is one shorter (2.06 Å) and one longer (2.07 Å) W(1)-O(2) bond length. There is one shorter (1.86 Å) and one longer (2.15 Å) W(1)-O(4) 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 eight equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. Both Cr(1)-O(1) bond lengths are 1.91 Å. Both Cr(1)-O(2) bond lengths are 2.08 Å. Both Cr(1)-O(3) bond lengths are 1.95 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one W(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent W(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one W(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent W(1) atoms.

[CIF] data_Cr(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.777 _cell_length_b 5.030 _cell_length_c 10.493 _cell_angle_alpha 61.906 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr(WO4)2 _chemical_formula_sum 'Cr2 W4 O16' _cell_volume 268.976 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.347 0.500 0.750 1.0 Cr Cr1 1 0.653 0.500 0.250 1.0 W W2 1 0.171 0.266 0.492 1.0 W W3 1 0.171 0.734 0.008 1.0 W W4 1 0.829 0.734 0.508 1.0 W W5 1 0.829 0.266 0.992 1.0 O O6 1 0.341 0.710 0.862 1.0 O O7 1 0.341 0.290 0.638 1.0 O O8 1 0.659 0.290 0.138 1.0 O O9 1 0.659 0.710 0.362 1.0 O O10 1 0.890 0.189 0.391 1.0 O O11 1 0.890 0.811 0.109 1.0 O O12 1 0.110 0.811 0.609 1.0 O O13 1 0.110 0.189 0.891 1.0 O O14 1 0.593 0.253 0.879 1.0 O O15 1 0.593 0.747 0.621 1.0 O O16 1 0.407 0.747 0.121 1.0 O O17 1 0.407 0.253 0.379 1.0 O O18 1 0.891 0.677 0.888 1.0 O O19 1 0.109 0.323 0.112 1.0 O O20 1 0.891 0.323 0.612 1.0 O O21 1 0.109 0.677 0.388 1.0 [/CIF]

LiCoPO4

P1

triclinic

LiCoPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded in a distorted T-shaped geometry to one O(11), one O(13), and one O(15) atom. In the fourth Li site, Li(4) is bonded in a distorted T-shaped geometry to one O(12), one O(14), and one O(16) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(14), one O(3), one O(5), and one O(8) atom to form distorted CoO5 trigonal bipyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one Co(4)O5 trigonal bipyramid, and an edgeedge with one P(1)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1), one O(10), one O(15), one O(7), and one O(9) atom to form CoO5 trigonal bipyramids that share a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, a cornercorner with one Co(3)O5 trigonal bipyramid, and an edgeedge with one Co(4)O5 trigonal bipyramid. In the third Co site, Co(3) is bonded to one O(11), one O(13), one O(4), one O(6), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one Co(2)O5 trigonal bipyramid, and an edgeedge with one P(2)O4 tetrahedra. In the fourth Co site, Co(4) is bonded to one O(10), one O(16), one O(2), one O(8), and one O(9) atom to form CoO5 trigonal bipyramids that share a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, a cornercorner with one Co(1)O5 trigonal bipyramid, and an edgeedge with one Co(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(3), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O5 trigonal bipyramid, a cornercorner with one Co(4)O5 trigonal bipyramid, and an edgeedge with one Co(1)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(12), one O(15), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O5 trigonal bipyramid, a cornercorner with one Co(2)O5 trigonal bipyramid, and an edgeedge with one Co(3)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(1), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O5 trigonal bipyramid, a cornercorner with one Co(3)O5 trigonal bipyramid, corners with two equivalent Co(2)O5 trigonal bipyramids, and corners with two equivalent Co(4)O5 trigonal bipyramids. In the fourth P site, P(4) is bonded to one O(10), one O(14), one O(2), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O5 trigonal bipyramid, a cornercorner with one Co(3)O5 trigonal bipyramid, corners with two equivalent Co(2)O5 trigonal bipyramids, and corners with two equivalent Co(4)O5 trigonal bipyramids. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Co(2), and one P(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Co(4), and one P(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Co(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Co(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Co(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Co(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(2), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(4), and one P(1) atom.

LiCoPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one O(5) atom. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(5) bond length is 1.90 Å. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one O(6) atom. The Li(2)-O(2) bond length is 1.96 Å. The Li(2)-O(4) bond length is 1.97 Å. The Li(2)-O(6) bond length is 1.90 Å. In the third Li site, Li(3) is bonded in a distorted T-shaped geometry to one O(11), one O(13), and one O(15) atom. The Li(3)-O(11) bond length is 1.91 Å. The Li(3)-O(13) bond length is 1.89 Å. The Li(3)-O(15) bond length is 1.92 Å. In the fourth Li site, Li(4) is bonded in a distorted T-shaped geometry to one O(12), one O(14), and one O(16) atom. The Li(4)-O(12) bond length is 1.91 Å. The Li(4)-O(14) bond length is 1.89 Å. The Li(4)-O(16) bond length is 1.92 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(14), one O(3), one O(5), and one O(8) atom to form distorted CoO5 trigonal bipyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one Co(4)O5 trigonal bipyramid, and an edgeedge with one P(1)O4 tetrahedra. The Co(1)-O(12) bond length is 2.06 Å. The Co(1)-O(14) bond length is 2.09 Å. The Co(1)-O(3) bond length is 2.07 Å. The Co(1)-O(5) bond length is 2.25 Å. The Co(1)-O(8) bond length is 2.04 Å. In the second Co site, Co(2) is bonded to one O(1), one O(10), one O(15), one O(7), and one O(9) atom to form CoO5 trigonal bipyramids that share a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, a cornercorner with one Co(3)O5 trigonal bipyramid, and an edgeedge with one Co(4)O5 trigonal bipyramid. The Co(2)-O(1) bond length is 1.99 Å. The Co(2)-O(10) bond length is 2.06 Å. The Co(2)-O(15) bond length is 2.05 Å. The Co(2)-O(7) bond length is 2.18 Å. The Co(2)-O(9) bond length is 2.01 Å. In the third Co site, Co(3) is bonded to one O(11), one O(13), one O(4), one O(6), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one Co(2)O5 trigonal bipyramid, and an edgeedge with one P(2)O4 tetrahedra. The Co(3)-O(11) bond length is 2.06 Å. The Co(3)-O(13) bond length is 2.09 Å. The Co(3)-O(4) bond length is 2.06 Å. The Co(3)-O(6) bond length is 2.27 Å. The Co(3)-O(7) bond length is 2.04 Å. In the fourth Co site, Co(4) is bonded to one O(10), one O(16), one O(2), one O(8), and one O(9) atom to form CoO5 trigonal bipyramids that share a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, a cornercorner with one Co(1)O5 trigonal bipyramid, and an edgeedge with one Co(2)O5 trigonal bipyramid. The Co(4)-O(10) bond length is 2.01 Å. The Co(4)-O(16) bond length is 2.05 Å. The Co(4)-O(2) bond length is 1.99 Å. The Co(4)-O(8) bond length is 2.18 Å. The Co(4)-O(9) bond length is 2.06 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(3), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O5 trigonal bipyramid, a cornercorner with one Co(4)O5 trigonal bipyramid, and an edgeedge with one Co(1)O5 trigonal bipyramid. The P(1)-O(11) bond length is 1.55 Å. The P(1)-O(16) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(5) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(12), one O(15), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O5 trigonal bipyramid, a cornercorner with one Co(2)O5 trigonal bipyramid, and an edgeedge with one Co(3)O5 trigonal bipyramid. The P(2)-O(12) bond length is 1.55 Å. The P(2)-O(15) bond length is 1.57 Å. The P(2)-O(4) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(1), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O5 trigonal bipyramid, a cornercorner with one Co(3)O5 trigonal bipyramid, corners with two equivalent Co(2)O5 trigonal bipyramids, and corners with two equivalent Co(4)O5 trigonal bipyramids. The P(3)-O(1) bond length is 1.54 Å. The P(3)-O(13) bond length is 1.55 Å. The P(3)-O(8) bond length is 1.56 Å. The P(3)-O(9) bond length is 1.57 Å. In the fourth P site, P(4) is bonded to one O(10), one O(14), one O(2), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O5 trigonal bipyramid, a cornercorner with one Co(3)O5 trigonal bipyramid, corners with two equivalent Co(2)O5 trigonal bipyramids, and corners with two equivalent Co(4)O5 trigonal bipyramids. The P(4)-O(10) bond length is 1.57 Å. The P(4)-O(14) bond length is 1.55 Å. The P(4)-O(2) bond length is 1.54 Å. The P(4)-O(7) bond length is 1.56 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Co(2), and one P(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Co(4), and one P(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Co(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Co(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Co(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Co(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(2), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(4), and one P(1) atom.

[CIF] data_LiCoPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.906 _cell_length_b 6.459 _cell_length_c 9.460 _cell_angle_alpha 74.227 _cell_angle_beta 95.519 _cell_angle_gamma 99.727 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoPO4 _chemical_formula_sum 'Li4 Co4 P4 O16' _cell_volume 341.825 _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 0.594 0.164 0.262 1.0 Li Li1 1 0.407 0.835 0.738 1.0 Li Li2 1 0.427 0.343 0.675 1.0 Li Li3 1 0.572 0.658 0.325 1.0 Co Co4 1 0.025 0.922 0.287 1.0 Co Co5 1 0.802 0.372 0.928 1.0 Co Co6 1 0.975 0.078 0.713 1.0 Co Co7 1 0.197 0.628 0.072 1.0 P P8 1 0.155 0.288 0.381 1.0 P P9 1 0.846 0.712 0.619 1.0 P P10 1 0.281 0.174 1.000 1.0 P P11 1 0.718 0.826 0.000 1.0 O O12 1 0.528 0.260 0.049 1.0 O O13 1 0.471 0.741 0.951 1.0 O O14 1 0.301 0.119 0.357 1.0 O O15 1 0.701 0.880 0.644 1.0 O O16 1 0.908 0.217 0.324 1.0 O O17 1 0.093 0.781 0.676 1.0 O O18 1 0.798 0.052 0.893 1.0 O O19 1 0.202 0.949 0.107 1.0 O O20 1 0.123 0.339 0.013 1.0 O O21 1 0.876 0.661 0.987 1.0 O O22 1 0.169 0.285 0.546 1.0 O O23 1 0.831 0.715 0.454 1.0 O O24 1 0.271 0.160 0.839 1.0 O O25 1 0.728 0.841 0.162 1.0 O O26 1 0.739 0.476 0.705 1.0 O O27 1 0.261 0.523 0.295 1.0 [/CIF]

LiNbSn3(PO4)6

R3

trigonal

LiNbSn3(PO4)6 crystallizes in the trigonal R3 space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. Nb(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Sn site, Sn(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Sn site, Sn(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Sn(1)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, and a cornercorner with one Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-39°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Sn(1)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, and a cornercorner with one Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-34°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sn(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Nb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Sn(3) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Sn(3) and one P(1) atom.

LiNbSn3(PO4)6 crystallizes in the trigonal R3 space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. All Li(1)-O(2) bond lengths are 2.32 Å. All Li(1)-O(6) bond lengths are 2.64 Å. Nb(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Nb(1)-O(4) bond lengths are 1.99 Å. All Nb(1)-O(6) bond lengths are 2.01 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Sn(1)-O(2) bond lengths are 2.07 Å. All Sn(1)-O(5) bond lengths are 2.02 Å. In the second Sn site, Sn(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Sn(2)-O(1) bond lengths are 2.06 Å. All Sn(2)-O(3) bond lengths are 2.05 Å. In the third Sn site, Sn(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Sn(3)-O(7) bond lengths are 2.02 Å. All Sn(3)-O(8) bond lengths are 2.04 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Sn(1)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, and a cornercorner with one Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-39°. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(8) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Sn(1)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, and a cornercorner with one Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-34°. The P(2)-O(1) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.58 Å. The P(2)-O(7) bond length is 1.52 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sn(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Nb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Sn(3) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Sn(3) and one P(1) atom.

[CIF] data_LiNbSn3(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.000 _cell_length_b 9.000 _cell_length_c 9.000 _cell_angle_alpha 58.334 _cell_angle_beta 58.334 _cell_angle_gamma 58.334 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbSn3(PO4)6 _chemical_formula_sum 'Li1 Nb1 Sn3 P6 O24' _cell_volume 495.817 _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 0.007 0.007 0.007 1.0 Nb Nb1 1 0.856 0.856 0.856 1.0 Sn Sn2 1 0.146 0.146 0.146 1.0 Sn Sn3 1 0.359 0.359 0.359 1.0 Sn Sn4 1 0.643 0.643 0.643 1.0 P P5 1 0.038 0.455 0.752 1.0 P P6 1 0.455 0.752 0.038 1.0 P P7 1 0.752 0.038 0.455 1.0 P P8 1 0.252 0.962 0.540 1.0 P P9 1 0.540 0.252 0.962 1.0 P P10 1 0.962 0.540 0.252 1.0 O O11 1 0.132 0.518 0.272 1.0 O O12 1 0.272 0.132 0.518 1.0 O O13 1 0.061 0.271 0.921 1.0 O O14 1 0.518 0.272 0.132 1.0 O O15 1 0.216 0.445 0.582 1.0 O O16 1 0.995 0.621 0.799 1.0 O O17 1 0.271 0.921 0.061 1.0 O O18 1 0.445 0.582 0.216 1.0 O O19 1 0.582 0.216 0.445 1.0 O O20 1 0.214 0.988 0.379 1.0 O O21 1 0.079 0.934 0.723 1.0 O O22 1 0.379 0.214 0.988 1.0 O O23 1 0.621 0.799 0.995 1.0 O O24 1 0.921 0.061 0.271 1.0 O O25 1 0.799 0.995 0.621 1.0 O O26 1 0.417 0.784 0.565 1.0 O O27 1 0.565 0.417 0.784 1.0 O O28 1 0.723 0.079 0.934 1.0 O O29 1 0.988 0.379 0.214 1.0 O O30 1 0.784 0.565 0.417 1.0 O O31 1 0.482 0.722 0.872 1.0 O O32 1 0.934 0.723 0.079 1.0 O O33 1 0.722 0.872 0.482 1.0 O O34 1 0.872 0.482 0.722 1.0 [/CIF]

V2B3

Cmcm

orthorhombic

V2B3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 7-coordinate geometry to two equivalent B(2) and five equivalent B(1) atoms. In the second V site, V(2) is bonded to two equivalent B(1), four equivalent B(2), and six equivalent B(3) atoms to form a mixture of face and edge-sharing VB12 cuboctahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent V(2), five equivalent V(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent V(1), four equivalent V(2), one B(3), and two equivalent B(1) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to six equivalent V(2), one B(2), and two equivalent B(3) atoms.

V2B3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 7-coordinate geometry to two equivalent B(2) and five equivalent B(1) atoms. Both V(1)-B(2) bond lengths are 2.21 Å. There are four shorter (2.22 Å) and one longer (2.31 Å) V(1)-B(1) bond length. In the second V site, V(2) is bonded to two equivalent B(1), four equivalent B(2), and six equivalent B(3) atoms to form a mixture of face and edge-sharing VB12 cuboctahedra. Both V(2)-B(1) bond lengths are 2.35 Å. All V(2)-B(2) bond lengths are 2.29 Å. There are four shorter (2.29 Å) and two longer (2.30 Å) V(2)-B(3) bond lengths. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent V(2), five equivalent V(1), and two equivalent B(2) atoms. Both B(1)-B(2) bond lengths are 1.76 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent V(1), four equivalent V(2), one B(3), and two equivalent B(1) atoms. The B(2)-B(3) bond length is 1.73 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to six equivalent V(2), one B(2), and two equivalent B(3) atoms. Both B(3)-B(3) bond lengths are 1.72 Å.

[CIF] data_V2B3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.973 _cell_length_b 3.026 _cell_length_c 9.303 _cell_angle_alpha 99.359 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2B3 _chemical_formula_sum 'V4 B6' _cell_volume 82.559 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.250 0.295 0.590 1.0 V V1 1 0.750 0.705 0.410 1.0 V V2 1 0.250 0.571 0.141 1.0 V V3 1 0.750 0.429 0.859 1.0 B B4 1 0.250 0.169 0.338 1.0 B B5 1 0.750 0.831 0.662 1.0 B B6 1 0.250 0.882 0.765 1.0 B B7 1 0.750 0.118 0.235 1.0 B B8 1 0.750 0.024 0.047 1.0 B B9 1 0.250 0.976 0.953 1.0 [/CIF]

Yb9Ni26P12

P-6m2

hexagonal

Yb9Ni26P12 crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 16-coordinate geometry to two equivalent Ni(2), two equivalent Ni(3), two equivalent Ni(4), two equivalent Ni(5), four equivalent Ni(6), and four equivalent P(2) atoms. In the second Yb site, Yb(2) is bonded in a 14-coordinate geometry to two equivalent Ni(1), two equivalent Ni(5), two equivalent Ni(8), four equivalent Ni(4), and four equivalent P(2) atoms. In the third Yb site, Yb(3) is bonded in a 16-coordinate geometry to two equivalent Ni(1), two equivalent Ni(6), two equivalent Ni(7), four equivalent Ni(5), two equivalent P(1), and four equivalent P(3) atoms. There are eight inequivalent Ni sites. In the first Ni site, Ni(7) is bonded in a 9-coordinate geometry to six equivalent Yb(3) and three equivalent P(3) atoms. In the second Ni site, Ni(8) is bonded in a 9-coordinate geometry to six equivalent Yb(2) and three equivalent Ni(4) atoms. In the third Ni site, Ni(1) is bonded to two equivalent Yb(2), two equivalent Yb(3), two equivalent P(2), and two equivalent P(3) atoms to form a mixture of distorted corner, edge, and face-sharing NiYb4P4 tetrahedra. In the fourth Ni site, Ni(2) is bonded in a distorted single-bond geometry to two equivalent Yb(1), four equivalent Ni(3), and one P(1) atom. In the fifth Ni site, Ni(3) is bonded in a 10-coordinate geometry to two equivalent Yb(1), two equivalent Ni(3), two equivalent Ni(6), and four equivalent Ni(2) atoms. In the sixth Ni site, Ni(4) is bonded in a 9-coordinate geometry to two equivalent Yb(1), four equivalent Yb(2), one Ni(8), and two equivalent P(2) atoms. In the seventh Ni site, Ni(5) is bonded to one Yb(1), one Yb(2), two equivalent Yb(3), one P(1), one P(3), and two equivalent P(2) atoms to form a mixture of distorted corner, edge, and face-sharing NiYb4P4 tetrahedra. In the eighth Ni site, Ni(6) is bonded in a 3-coordinate geometry to one Yb(3), two equivalent Yb(1), one Ni(3), one P(2), and two equivalent P(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Yb(3), one Ni(2), two equivalent Ni(5), and four equivalent Ni(6) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Yb(1), two equivalent Yb(2), one Ni(1), one Ni(4), one Ni(6), and two equivalent Ni(5) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to four equivalent Yb(3), one Ni(7), two equivalent Ni(1), and two equivalent Ni(5) atoms.

Yb9Ni26P12 crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 16-coordinate geometry to two equivalent Ni(2), two equivalent Ni(3), two equivalent Ni(4), two equivalent Ni(5), four equivalent Ni(6), and four equivalent P(2) atoms. Both Yb(1)-Ni(2) bond lengths are 3.02 Å. Both Yb(1)-Ni(3) bond lengths are 2.83 Å. Both Yb(1)-Ni(4) bond lengths are 3.00 Å. Both Yb(1)-Ni(5) bond lengths are 3.10 Å. All Yb(1)-Ni(6) bond lengths are 2.95 Å. All Yb(1)-P(2) bond lengths are 2.99 Å. In the second Yb site, Yb(2) is bonded in a 14-coordinate geometry to two equivalent Ni(1), two equivalent Ni(5), two equivalent Ni(8), four equivalent Ni(4), and four equivalent P(2) atoms. Both Yb(2)-Ni(1) bond lengths are 3.10 Å. Both Yb(2)-Ni(5) bond lengths are 3.07 Å. Both Yb(2)-Ni(8) bond lengths are 2.86 Å. All Yb(2)-Ni(4) bond lengths are 2.91 Å. All Yb(2)-P(2) bond lengths are 2.92 Å. In the third Yb site, Yb(3) is bonded in a 16-coordinate geometry to two equivalent Ni(1), two equivalent Ni(6), two equivalent Ni(7), four equivalent Ni(5), two equivalent P(1), and four equivalent P(3) atoms. Both Yb(3)-Ni(1) bond lengths are 3.04 Å. Both Yb(3)-Ni(6) bond lengths are 2.99 Å. Both Yb(3)-Ni(7) bond lengths are 2.91 Å. All Yb(3)-Ni(5) bond lengths are 3.04 Å. Both Yb(3)-P(1) bond lengths are 2.84 Å. All Yb(3)-P(3) bond lengths are 2.91 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni(7) is bonded in a 9-coordinate geometry to six equivalent Yb(3) and three equivalent P(3) atoms. All Ni(7)-P(3) bond lengths are 2.22 Å. In the second Ni site, Ni(8) is bonded in a 9-coordinate geometry to six equivalent Yb(2) and three equivalent Ni(4) atoms. All Ni(8)-Ni(4) bond lengths are 2.27 Å. In the third Ni site, Ni(1) is bonded to two equivalent Yb(2), two equivalent Yb(3), two equivalent P(2), and two equivalent P(3) atoms to form a mixture of distorted corner, edge, and face-sharing NiYb4P4 tetrahedra. Both Ni(1)-P(2) bond lengths are 2.30 Å. Both Ni(1)-P(3) bond lengths are 2.25 Å. In the fourth Ni site, Ni(2) is bonded in a distorted single-bond geometry to two equivalent Yb(1), four equivalent Ni(3), and one P(1) atom. All Ni(2)-Ni(3) bond lengths are 2.40 Å. The Ni(2)-P(1) bond length is 2.14 Å. In the fifth Ni site, Ni(3) is bonded in a 10-coordinate geometry to two equivalent Yb(1), two equivalent Ni(3), two equivalent Ni(6), and four equivalent Ni(2) atoms. Both Ni(3)-Ni(3) bond lengths are 2.37 Å. Both Ni(3)-Ni(6) bond lengths are 2.45 Å. In the sixth Ni site, Ni(4) is bonded in a 9-coordinate geometry to two equivalent Yb(1), four equivalent Yb(2), one Ni(8), and two equivalent P(2) atoms. Both Ni(4)-P(2) bond lengths are 2.20 Å. In the seventh Ni site, Ni(5) is bonded to one Yb(1), one Yb(2), two equivalent Yb(3), one P(1), one P(3), and two equivalent P(2) atoms to form a mixture of distorted corner, edge, and face-sharing NiYb4P4 tetrahedra. The Ni(5)-P(1) bond length is 2.31 Å. The Ni(5)-P(3) bond length is 2.29 Å. Both Ni(5)-P(2) bond lengths are 2.26 Å. In the eighth Ni site, Ni(6) is bonded in a 3-coordinate geometry to one Yb(3), two equivalent Yb(1), one Ni(3), one P(2), and two equivalent P(1) atoms. The Ni(6)-P(2) bond length is 2.17 Å. Both Ni(6)-P(1) bond lengths are 2.31 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Yb(3), one Ni(2), two equivalent Ni(5), and four equivalent Ni(6) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Yb(1), two equivalent Yb(2), one Ni(1), one Ni(4), one Ni(6), and two equivalent Ni(5) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to four equivalent Yb(3), one Ni(7), two equivalent Ni(1), and two equivalent Ni(5) atoms.

[CIF] data_Yb9(Ni13P6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.754 _cell_length_b 14.024 _cell_length_c 14.024 _cell_angle_alpha 120.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb9(Ni13P6)2 _chemical_formula_sum 'Yb9 Ni26 P12' _cell_volume 639.434 _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 Yb Yb0 1 0.500 0.810 0.620 1.0 Yb Yb1 1 0.500 0.810 0.190 1.0 Yb Yb2 1 0.500 0.380 0.190 1.0 Yb Yb3 1 0.500 0.089 0.178 1.0 Yb Yb4 1 0.500 0.089 0.911 1.0 Yb Yb5 1 0.500 0.822 0.911 1.0 Yb Yb6 1 0.000 0.425 0.850 1.0 Yb Yb7 1 0.000 0.425 0.575 1.0 Yb Yb8 1 0.000 0.150 0.575 1.0 Ni Ni9 1 0.000 0.191 0.382 1.0 Ni Ni10 1 0.000 0.191 0.809 1.0 Ni Ni11 1 0.000 0.618 0.809 1.0 Ni Ni12 1 0.500 0.601 0.202 1.0 Ni Ni13 1 0.500 0.601 0.399 1.0 Ni Ni14 1 0.500 0.798 0.399 1.0 Ni Ni15 1 0.000 0.723 0.446 1.0 Ni Ni16 1 0.000 0.723 0.277 1.0 Ni Ni17 1 0.000 0.554 0.277 1.0 Ni Ni18 1 0.000 0.907 0.813 1.0 Ni Ni19 1 0.000 0.907 0.093 1.0 Ni Ni20 1 0.000 0.187 0.093 1.0 Ni Ni21 1 0.500 0.622 0.676 1.0 Ni Ni22 1 0.500 0.054 0.378 1.0 Ni Ni23 1 0.500 0.054 0.676 1.0 Ni Ni24 1 0.500 0.324 0.946 1.0 Ni Ni25 1 0.500 0.324 0.378 1.0 Ni Ni26 1 0.500 0.622 0.946 1.0 Ni Ni27 1 0.000 0.925 0.376 1.0 Ni Ni28 1 0.000 0.451 0.075 1.0 Ni Ni29 1 0.000 0.451 0.376 1.0 Ni Ni30 1 0.000 0.624 0.549 1.0 Ni Ni31 1 0.000 0.624 0.075 1.0 Ni Ni32 1 0.000 0.925 0.549 1.0 Ni Ni33 1 0.500 0.333 0.667 1.0 Ni Ni34 1 0.000 0.000 0.000 1.0 P P35 1 0.500 0.513 0.026 1.0 P P36 1 0.500 0.513 0.487 1.0 P P37 1 0.500 0.974 0.487 1.0 P P38 1 0.000 0.002 0.275 1.0 P P39 1 0.000 0.273 0.998 1.0 P P40 1 0.000 0.273 0.275 1.0 P P41 1 0.000 0.725 0.727 1.0 P P42 1 0.000 0.725 0.998 1.0 P P43 1 0.000 0.002 0.727 1.0 P P44 1 0.500 0.242 0.484 1.0 P P45 1 0.500 0.242 0.758 1.0 P P46 1 0.500 0.516 0.758 1.0 [/CIF]

LiMnPO4

Pna2_1

orthorhombic

LiMnPO4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Mn(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Mn(1), and one P(1) atom.

LiMnPO4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. The Li(1)-O(3) bond length is 2.04 Å. The Li(1)-O(4) bond length is 1.92 Å. There is one shorter (1.88 Å) and one longer (1.97 Å) Li(1)-O(1) bond length. Mn(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. The Mn(1)-O(1) bond length is 2.82 Å. There is one shorter (2.15 Å) and one longer (2.20 Å) Mn(1)-O(2) bond length. There is one shorter (2.43 Å) and one longer (2.54 Å) Mn(1)-O(3) bond length. There is one shorter (2.20 Å) and one longer (2.69 Å) Mn(1)-O(4) bond length. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.56 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Mn(1), and one P(1) atom.

[CIF] data_LiMnPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.825 _cell_length_b 7.710 _cell_length_c 8.668 _cell_angle_alpha 90.001 _cell_angle_beta 89.986 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnPO4 _chemical_formula_sum 'Li4 Mn4 P4 O16' _cell_volume 322.441 _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 0.037 0.141 0.024 1.0 Li Li1 1 0.537 0.359 0.524 1.0 Li Li2 1 0.037 0.641 0.476 1.0 Li Li3 1 0.537 0.859 0.976 1.0 Mn Mn4 1 0.977 0.529 0.822 1.0 Mn Mn5 1 0.477 0.971 0.322 1.0 Mn Mn6 1 0.977 0.029 0.678 1.0 Mn Mn7 1 0.477 0.471 0.178 1.0 P P8 1 0.550 0.245 0.859 1.0 P P9 1 0.050 0.255 0.359 1.0 P P10 1 0.550 0.745 0.641 1.0 P P11 1 0.050 0.755 0.141 1.0 O O12 1 0.662 0.088 0.947 1.0 O O13 1 0.162 0.412 0.447 1.0 O O14 1 0.662 0.588 0.552 1.0 O O15 1 0.162 0.912 0.052 1.0 O O16 1 0.131 0.087 0.451 1.0 O O17 1 0.631 0.413 0.951 1.0 O O18 1 0.131 0.587 0.049 1.0 O O19 1 0.631 0.913 0.549 1.0 O O20 1 0.229 0.240 0.833 1.0 O O21 1 0.729 0.260 0.333 1.0 O O22 1 0.229 0.740 0.667 1.0 O O23 1 0.729 0.760 0.167 1.0 O O24 1 0.705 0.256 0.702 1.0 O O25 1 0.205 0.244 0.202 1.0 O O26 1 0.705 0.756 0.798 1.0 O O27 1 0.205 0.744 0.298 1.0 [/CIF]

Pd9Tl2Pb

I4mm

tetragonal

Pd9Tl2Pb is Uranium Silicide-derived structured and crystallizes in the tetragonal I4mm space group. There are six inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to two equivalent Pd(3), two equivalent Pd(5), four equivalent Pd(1), two equivalent Tl(2), and two equivalent Pb(1) atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, corners with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, corners with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(5)Pd8Pb4 cuboctahedra, edges with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(2)Pd12 cuboctahedra, edges with four equivalent Pb(1)Pd12 cuboctahedra, a faceface with one Pd(4)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(2)Tl4Pd4 cuboctahedra, faces with two equivalent Pd(5)Pd8Pb4 cuboctahedra, faces with two equivalent Pd(3)Tl4Pd8 cuboctahedra, faces with two equivalent Tl(2)Pd12 cuboctahedra, faces with two equivalent Pb(1)Pd12 cuboctahedra, and faces with eight equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra. In the second Pd site, Pd(2) is bonded to two equivalent Pd(3), two equivalent Pd(6), two equivalent Tl(1), and two equivalent Tl(2) atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, corners with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, corners with four equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with four equivalent Pd(6)Tl4Pd8 cuboctahedra, corners with four equivalent Tl(1)Pd12 cuboctahedra, corners with four equivalent Tl(2)Pd12 cuboctahedra, edges with two equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with two equivalent Pd(6)Tl4Pd8 cuboctahedra, edges with two equivalent Tl(1)Pd12 cuboctahedra, edges with two equivalent Tl(2)Pd12 cuboctahedra, edges with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, edges with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, a faceface with one Pd(1)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(4)Tl2Pd8Pb2 cuboctahedra, and faces with four equivalent Pd(2)Tl4Pd4 cuboctahedra. In the third Pd site, Pd(3) is bonded to four equivalent Pd(1), four equivalent Pd(2), and four equivalent Tl(2) atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent Pd(5)Pd8Pb4 cuboctahedra, corners with four equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with four equivalent Pd(6)Tl4Pd8 cuboctahedra, corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, edges with four equivalent Pb(1)Pd12 cuboctahedra, edges with eight equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(5)Pd8Pb4 cuboctahedra, a faceface with one Pd(6)Tl4Pd8 cuboctahedra, faces with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, faces with four equivalent Pd(3)Tl4Pd8 cuboctahedra, and faces with four equivalent Tl(2)Pd12 cuboctahedra. In the fourth Pd site, Pd(4) is bonded to two equivalent Pd(5), two equivalent Pd(6), four equivalent Pd(4), two equivalent Tl(1), and two equivalent Pb(1) atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, corners with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, corners with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(5)Pd8Pb4 cuboctahedra, edges with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(6)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, edges with four equivalent Pb(1)Pd12 cuboctahedra, a faceface with one Pd(1)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(2)Tl4Pd4 cuboctahedra, faces with two equivalent Pd(5)Pd8Pb4 cuboctahedra, faces with two equivalent Pd(6)Tl4Pd8 cuboctahedra, faces with two equivalent Tl(1)Pd12 cuboctahedra, faces with two equivalent Pb(1)Pd12 cuboctahedra, and faces with eight equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra. In the fifth Pd site, Pd(5) is bonded to four equivalent Pd(1), four equivalent Pd(4), and four equivalent Pb(1) atoms to form PdPd8Pb4 cuboctahedra that share corners with four equivalent Pd(5)Pd8Pb4 cuboctahedra, corners with four equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with four equivalent Tl(1)Pd12 cuboctahedra, edges with four equivalent Pd(6)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(2)Pd12 cuboctahedra, edges with eight equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, edges with eight equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(3)Tl4Pd8 cuboctahedra, a faceface with one Tl(1)Pd12 cuboctahedra, faces with four equivalent Pd(5)Pd8Pb4 cuboctahedra, faces with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, faces with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, and faces with four equivalent Pb(1)Pd12 cuboctahedra. In the sixth Pd site, Pd(6) is bonded to four equivalent Pd(2), four equivalent Pd(4), and four equivalent Tl(1) atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with four equivalent Pd(6)Tl4Pd8 cuboctahedra, corners with four equivalent Pb(1)Pd12 cuboctahedra, corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(5)Pd8Pb4 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Tl(2)Pd12 cuboctahedra, edges with eight equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(3)Tl4Pd8 cuboctahedra, a faceface with one Pb(1)Pd12 cuboctahedra, faces with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, faces with four equivalent Pd(6)Tl4Pd8 cuboctahedra, and faces with four equivalent Tl(1)Pd12 cuboctahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Pd(2), four equivalent Pd(4), and four equivalent Pd(6) atoms to form TlPd12 cuboctahedra that share corners with four equivalent Pd(5)Pd8Pb4 cuboctahedra, corners with four equivalent Tl(1)Pd12 cuboctahedra, corners with four equivalent Tl(2)Pd12 cuboctahedra, corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Pb(1)Pd12 cuboctahedra, edges with eight equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(5)Pd8Pb4 cuboctahedra, a faceface with one Tl(2)Pd12 cuboctahedra, faces with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, faces with four equivalent Pd(6)Tl4Pd8 cuboctahedra, and faces with four equivalent Tl(1)Pd12 cuboctahedra. In the second Tl site, Tl(2) is bonded to four equivalent Pd(1), four equivalent Pd(2), and four equivalent Pd(3) atoms to form TlPd12 cuboctahedra that share corners with four equivalent Tl(1)Pd12 cuboctahedra, corners with four equivalent Tl(2)Pd12 cuboctahedra, corners with four equivalent Pb(1)Pd12 cuboctahedra, corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(5)Pd8Pb4 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(6)Tl4Pd8 cuboctahedra, edges with eight equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, a faceface with one Tl(1)Pd12 cuboctahedra, a faceface with one Pb(1)Pd12 cuboctahedra, faces with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, faces with four equivalent Pd(3)Tl4Pd8 cuboctahedra, and faces with four equivalent Tl(2)Pd12 cuboctahedra. Pb(1) is bonded to four equivalent Pd(1), four equivalent Pd(4), and four equivalent Pd(5) atoms to form PbPd12 cuboctahedra that share corners with four equivalent Pd(6)Tl4Pd8 cuboctahedra, corners with four equivalent Tl(2)Pd12 cuboctahedra, corners with four equivalent Pb(1)Pd12 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, edges with eight equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, edges with eight equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(6)Tl4Pd8 cuboctahedra, a faceface with one Tl(2)Pd12 cuboctahedra, faces with four equivalent Pd(5)Pd8Pb4 cuboctahedra, faces with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, faces with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, and faces with four equivalent Pb(1)Pd12 cuboctahedra.

Pd9Tl2Pb is Uranium Silicide-derived structured and crystallizes in the tetragonal I4mm space group. There are six inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to two equivalent Pd(3), two equivalent Pd(5), four equivalent Pd(1), two equivalent Tl(2), and two equivalent Pb(1) atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, corners with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, corners with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(5)Pd8Pb4 cuboctahedra, edges with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(2)Pd12 cuboctahedra, edges with four equivalent Pb(1)Pd12 cuboctahedra, a faceface with one Pd(4)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(2)Tl4Pd4 cuboctahedra, faces with two equivalent Pd(5)Pd8Pb4 cuboctahedra, faces with two equivalent Pd(3)Tl4Pd8 cuboctahedra, faces with two equivalent Tl(2)Pd12 cuboctahedra, faces with two equivalent Pb(1)Pd12 cuboctahedra, and faces with eight equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra. Both Pd(1)-Pd(3) bond lengths are 2.89 Å. Both Pd(1)-Pd(5) bond lengths are 2.90 Å. All Pd(1)-Pd(1) bond lengths are 2.94 Å. Both Pd(1)-Tl(2) bond lengths are 2.90 Å. Both Pd(1)-Pb(1) bond lengths are 2.85 Å. In the second Pd site, Pd(2) is bonded to two equivalent Pd(3), two equivalent Pd(6), two equivalent Tl(1), and two equivalent Tl(2) atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, corners with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, corners with four equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with four equivalent Pd(6)Tl4Pd8 cuboctahedra, corners with four equivalent Tl(1)Pd12 cuboctahedra, corners with four equivalent Tl(2)Pd12 cuboctahedra, edges with two equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with two equivalent Pd(6)Tl4Pd8 cuboctahedra, edges with two equivalent Tl(1)Pd12 cuboctahedra, edges with two equivalent Tl(2)Pd12 cuboctahedra, edges with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, edges with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, a faceface with one Pd(1)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(4)Tl2Pd8Pb2 cuboctahedra, and faces with four equivalent Pd(2)Tl4Pd4 cuboctahedra. Both Pd(2)-Pd(3) bond lengths are 2.89 Å. Both Pd(2)-Pd(6) bond lengths are 2.88 Å. Both Pd(2)-Tl(1) bond lengths are 2.85 Å. Both Pd(2)-Tl(2) bond lengths are 2.87 Å. In the third Pd site, Pd(3) is bonded to four equivalent Pd(1), four equivalent Pd(2), and four equivalent Tl(2) atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent Pd(5)Pd8Pb4 cuboctahedra, corners with four equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with four equivalent Pd(6)Tl4Pd8 cuboctahedra, corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, edges with four equivalent Pb(1)Pd12 cuboctahedra, edges with eight equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(5)Pd8Pb4 cuboctahedra, a faceface with one Pd(6)Tl4Pd8 cuboctahedra, faces with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, faces with four equivalent Pd(3)Tl4Pd8 cuboctahedra, and faces with four equivalent Tl(2)Pd12 cuboctahedra. All Pd(3)-Tl(2) bond lengths are 2.94 Å. In the fourth Pd site, Pd(4) is bonded to two equivalent Pd(5), two equivalent Pd(6), four equivalent Pd(4), two equivalent Tl(1), and two equivalent Pb(1) atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, corners with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, corners with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(5)Pd8Pb4 cuboctahedra, edges with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(6)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, edges with four equivalent Pb(1)Pd12 cuboctahedra, a faceface with one Pd(1)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(2)Tl4Pd4 cuboctahedra, faces with two equivalent Pd(5)Pd8Pb4 cuboctahedra, faces with two equivalent Pd(6)Tl4Pd8 cuboctahedra, faces with two equivalent Tl(1)Pd12 cuboctahedra, faces with two equivalent Pb(1)Pd12 cuboctahedra, and faces with eight equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra. Both Pd(4)-Pd(5) bond lengths are 2.85 Å. Both Pd(4)-Pd(6) bond lengths are 2.85 Å. All Pd(4)-Pd(4) bond lengths are 2.94 Å. Both Pd(4)-Tl(1) bond lengths are 2.88 Å. Both Pd(4)-Pb(1) bond lengths are 2.90 Å. In the fifth Pd site, Pd(5) is bonded to four equivalent Pd(1), four equivalent Pd(4), and four equivalent Pb(1) atoms to form PdPd8Pb4 cuboctahedra that share corners with four equivalent Pd(5)Pd8Pb4 cuboctahedra, corners with four equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with four equivalent Tl(1)Pd12 cuboctahedra, edges with four equivalent Pd(6)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(2)Pd12 cuboctahedra, edges with eight equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, edges with eight equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(3)Tl4Pd8 cuboctahedra, a faceface with one Tl(1)Pd12 cuboctahedra, faces with four equivalent Pd(5)Pd8Pb4 cuboctahedra, faces with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, faces with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, and faces with four equivalent Pb(1)Pd12 cuboctahedra. All Pd(5)-Pb(1) bond lengths are 2.94 Å. In the sixth Pd site, Pd(6) is bonded to four equivalent Pd(2), four equivalent Pd(4), and four equivalent Tl(1) atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with four equivalent Pd(6)Tl4Pd8 cuboctahedra, corners with four equivalent Pb(1)Pd12 cuboctahedra, corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(5)Pd8Pb4 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Tl(2)Pd12 cuboctahedra, edges with eight equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(3)Tl4Pd8 cuboctahedra, a faceface with one Pb(1)Pd12 cuboctahedra, faces with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, faces with four equivalent Pd(6)Tl4Pd8 cuboctahedra, and faces with four equivalent Tl(1)Pd12 cuboctahedra. All Pd(6)-Tl(1) bond lengths are 2.94 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Pd(2), four equivalent Pd(4), and four equivalent Pd(6) atoms to form TlPd12 cuboctahedra that share corners with four equivalent Pd(5)Pd8Pb4 cuboctahedra, corners with four equivalent Tl(1)Pd12 cuboctahedra, corners with four equivalent Tl(2)Pd12 cuboctahedra, corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Pb(1)Pd12 cuboctahedra, edges with eight equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(5)Pd8Pb4 cuboctahedra, a faceface with one Tl(2)Pd12 cuboctahedra, faces with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, faces with four equivalent Pd(6)Tl4Pd8 cuboctahedra, and faces with four equivalent Tl(1)Pd12 cuboctahedra. In the second Tl site, Tl(2) is bonded to four equivalent Pd(1), four equivalent Pd(2), and four equivalent Pd(3) atoms to form TlPd12 cuboctahedra that share corners with four equivalent Tl(1)Pd12 cuboctahedra, corners with four equivalent Tl(2)Pd12 cuboctahedra, corners with four equivalent Pb(1)Pd12 cuboctahedra, corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(5)Pd8Pb4 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(6)Tl4Pd8 cuboctahedra, edges with eight equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, a faceface with one Tl(1)Pd12 cuboctahedra, a faceface with one Pb(1)Pd12 cuboctahedra, faces with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, faces with four equivalent Pd(3)Tl4Pd8 cuboctahedra, and faces with four equivalent Tl(2)Pd12 cuboctahedra. Pb(1) is bonded to four equivalent Pd(1), four equivalent Pd(4), and four equivalent Pd(5) atoms to form PbPd12 cuboctahedra that share corners with four equivalent Pd(6)Tl4Pd8 cuboctahedra, corners with four equivalent Tl(2)Pd12 cuboctahedra, corners with four equivalent Pb(1)Pd12 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, edges with eight equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, edges with eight equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, a faceface with one Pd(6)Tl4Pd8 cuboctahedra, a faceface with one Tl(2)Pd12 cuboctahedra, faces with four equivalent Pd(5)Pd8Pb4 cuboctahedra, faces with four equivalent Pd(1)Tl2Pd8Pb2 cuboctahedra, faces with four equivalent Pd(4)Tl2Pd8Pb2 cuboctahedra, and faces with four equivalent Pb(1)Pd12 cuboctahedra.

[CIF] data_Tl2Pd9Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.294 _cell_length_b 12.294 _cell_length_c 12.294 _cell_angle_alpha 160.554 _cell_angle_beta 160.554 _cell_angle_gamma 27.636 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2Pd9Pb _chemical_formula_sum 'Tl2 Pd9 Pb1' _cell_volume 205.844 _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 0.166 0.166 0.000 1.0 Tl Tl1 1 0.001 0.001 0.000 1.0 Pd Pd2 1 0.916 0.416 0.500 1.0 Pd Pd3 1 0.416 0.916 0.500 1.0 Pd Pd4 1 0.084 0.584 0.500 1.0 Pd Pd5 1 0.584 0.084 0.500 1.0 Pd Pd6 1 0.500 0.500 0.000 1.0 Pd Pd7 1 0.750 0.250 0.500 1.0 Pd Pd8 1 0.250 0.750 0.500 1.0 Pd Pd9 1 0.331 0.331 0.000 1.0 Pd Pd10 1 0.668 0.668 0.000 1.0 Pb Pb11 1 0.834 0.834 0.000 1.0 [/CIF]

TaCl5(P2S5)2

P-1

triclinic

TaCl5(P2S5)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P2S5 clusters and one TaCl5 cluster. In each P2S5 cluster, there are four inequivalent P sites. In the first P site, P(1) is bonded to one S(1), one S(6), one S(7), and one S(9) atom to form corner-sharing PS4 tetrahedra. In the second P site, P(2) is bonded to one S(10), one S(4), one S(7), and one S(8) atom to form corner-sharing PS4 tetrahedra. In the third P site, P(3) is bonded to one S(10), one S(2), one S(5), and one S(6) atom to form corner-sharing PS4 tetrahedra. In the fourth P site, P(4) is bonded to one S(1), one S(3), one S(5), and one S(8) atom to form corner-sharing PS4 tetrahedra. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one P(1) and one P(4) atom. In the second S site, S(2) is bonded in a single-bond geometry to one P(3) atom. In the third S site, S(3) is bonded in a single-bond geometry to one P(4) atom. In the fourth S site, S(4) is bonded in a single-bond geometry to one P(2) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one P(3) and one P(4) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one P(1) and one P(3) atom. In the seventh S site, S(7) is bonded in a water-like geometry to one P(1) and one P(2) atom. In the eighth S site, S(8) is bonded in a water-like geometry to one P(2) and one P(4) atom. In the ninth S site, S(9) is bonded in a single-bond geometry to one P(1) atom. In the tenth S site, S(10) is bonded in a water-like geometry to one P(2) and one P(3) atom. In the TaCl5 cluster, Ta(1) is bonded to one Cl(3); one Cl(4); two equivalent Cl(1); and two equivalent Cl(2,5) atoms to form edge-sharing TaCl6 octahedra. There are four inequivalent Cl sites. In the first Cl site, Cl(2,5) is bonded in a single-bond geometry to one Ta(1) atom. In the second Cl site, Cl(3) is bonded in a single-bond geometry to one Ta(1) atom. In the third Cl site, Cl(4) is bonded in a single-bond geometry to one Ta(1) atom. In the fourth Cl site, Cl(1) is bonded in a water-like geometry to two equivalent Ta(1) atoms.

TaCl5(P2S5)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P2S5 clusters and one TaCl5 cluster. In each P2S5 cluster, there are four inequivalent P sites. In the first P site, P(1) is bonded to one S(1), one S(6), one S(7), and one S(9) atom to form corner-sharing PS4 tetrahedra. The P(1)-S(1) bond length is 2.12 Å. The P(1)-S(6) bond length is 2.12 Å. The P(1)-S(7) bond length is 2.12 Å. The P(1)-S(9) bond length is 1.92 Å. In the second P site, P(2) is bonded to one S(10), one S(4), one S(7), and one S(8) atom to form corner-sharing PS4 tetrahedra. The P(2)-S(10) bond length is 2.12 Å. The P(2)-S(4) bond length is 1.92 Å. The P(2)-S(7) bond length is 2.12 Å. The P(2)-S(8) bond length is 2.12 Å. In the third P site, P(3) is bonded to one S(10), one S(2), one S(5), and one S(6) atom to form corner-sharing PS4 tetrahedra. The P(3)-S(10) bond length is 2.12 Å. The P(3)-S(2) bond length is 1.92 Å. The P(3)-S(5) bond length is 2.12 Å. The P(3)-S(6) bond length is 2.12 Å. In the fourth P site, P(4) is bonded to one S(1), one S(3), one S(5), and one S(8) atom to form corner-sharing PS4 tetrahedra. The P(4)-S(1) bond length is 2.12 Å. The P(4)-S(3) bond length is 1.92 Å. The P(4)-S(5) bond length is 2.12 Å. The P(4)-S(8) bond length is 2.12 Å. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one P(1) and one P(4) atom. In the second S site, S(2) is bonded in a single-bond geometry to one P(3) atom. In the third S site, S(3) is bonded in a single-bond geometry to one P(4) atom. In the fourth S site, S(4) is bonded in a single-bond geometry to one P(2) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one P(3) and one P(4) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one P(1) and one P(3) atom. In the seventh S site, S(7) is bonded in a water-like geometry to one P(1) and one P(2) atom. In the eighth S site, S(8) is bonded in a water-like geometry to one P(2) and one P(4) atom. In the ninth S site, S(9) is bonded in a single-bond geometry to one P(1) atom. In the tenth S site, S(10) is bonded in a water-like geometry to one P(2) and one P(3) atom. In the TaCl5 cluster, Ta(1) is bonded to one Cl(3); one Cl(4); two equivalent Cl(1); and two equivalent Cl(2,5) atoms to form edge-sharing TaCl6 octahedra. The Ta(1)-Cl(3) bond length is 2.27 Å. The Ta(1)-Cl(4) bond length is 2.28 Å. There is one shorter (2.58 Å) and one longer (2.59 Å) Ta(1)-Cl(1) bond length. Both Ta(1)-Cl(2,5) bond lengths are 2.32 Å. There are four inequivalent Cl sites. In the first Cl site, Cl(2,5) is bonded in a single-bond geometry to one Ta(1) atom. In the second Cl site, Cl(3) is bonded in a single-bond geometry to one Ta(1) atom. In the third Cl site, Cl(4) is bonded in a single-bond geometry to one Ta(1) atom. In the fourth Cl site, Cl(1) is bonded in a water-like geometry to two equivalent Ta(1) atoms.

[CIF] data_TaP4(S2Cl)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.127 _cell_length_b 11.503 _cell_length_c 12.109 _cell_angle_alpha 70.875 _cell_angle_beta 67.926 _cell_angle_gamma 67.696 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaP4(S2Cl)5 _chemical_formula_sum 'Ta2 P8 S20 Cl10' _cell_volume 1180.974 _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 0.457 0.370 0.658 1.0 Ta Ta1 1 0.543 0.630 0.342 1.0 P P2 1 0.479 0.175 0.237 1.0 P P3 1 0.521 0.825 0.763 1.0 P P4 1 0.194 0.148 0.161 1.0 P P5 1 0.806 0.852 0.839 1.0 P P6 1 0.199 0.448 0.162 1.0 P P7 1 0.801 0.552 0.838 1.0 P P8 1 0.120 0.229 0.435 1.0 P P9 1 0.880 0.771 0.565 1.0 S S10 1 0.350 0.154 0.423 1.0 S S11 1 0.650 0.846 0.577 1.0 S S12 1 0.155 0.627 0.083 1.0 S S13 1 0.845 0.373 0.917 1.0 S S14 1 0.995 0.790 0.396 1.0 S S15 1 0.005 0.210 0.604 1.0 S S16 1 0.147 0.056 0.081 1.0 S S17 1 0.853 0.944 0.919 1.0 S S18 1 0.072 0.427 0.348 1.0 S S19 1 0.928 0.573 0.652 1.0 S S20 1 0.429 0.373 0.151 1.0 S S21 1 0.571 0.627 0.849 1.0 S S22 1 0.424 0.074 0.150 1.0 S S23 1 0.576 0.926 0.850 1.0 S S24 1 0.066 0.128 0.347 1.0 S S25 1 0.934 0.872 0.653 1.0 S S26 1 0.688 0.106 0.227 1.0 S S27 1 0.312 0.894 0.773 1.0 S S28 1 0.146 0.346 0.075 1.0 S S29 1 0.854 0.654 0.925 1.0 Cl Cl30 1 0.367 0.488 0.467 1.0 Cl Cl31 1 0.633 0.512 0.533 1.0 Cl Cl32 1 0.628 0.219 0.545 1.0 Cl Cl33 1 0.372 0.781 0.455 1.0 Cl Cl34 1 0.281 0.265 0.735 1.0 Cl Cl35 1 0.719 0.735 0.265 1.0 Cl Cl36 1 0.427 0.709 0.192 1.0 Cl Cl37 1 0.573 0.291 0.808 1.0 Cl Cl38 1 0.704 0.451 0.262 1.0 Cl Cl39 1 0.296 0.549 0.738 1.0 [/CIF]

Li8Nd7Ge10

Cmmm

orthorhombic

Li8Nd7Ge10 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one Nd(1), two equivalent Nd(3), one Ge(2), one Ge(4), and two equivalent Ge(3) atoms to form distorted LiNd3Ge4 tetrahedra that share corners with five equivalent Li(1)Nd3Ge4 tetrahedra, edges with two equivalent Nd(4)Ge6 octahedra, edges with two equivalent Li(1)Nd3Ge4 tetrahedra, edges with four equivalent Li(2)Nd3Ge4 tetrahedra, faces with two equivalent Li(1)Nd3Ge4 tetrahedra, and faces with two equivalent Li(2)Nd3Ge4 tetrahedra. In the second Li site, Li(2) is bonded to one Nd(3), two equivalent Nd(1), one Ge(1), one Ge(3), and two equivalent Ge(2) atoms to form distorted LiNd3Ge4 tetrahedra that share a cornercorner with one Nd(4)Ge6 octahedra, corners with four equivalent Li(2)Nd3Ge4 tetrahedra, edges with two equivalent Li(2)Nd3Ge4 tetrahedra, edges with four equivalent Li(1)Nd3Ge4 tetrahedra, faces with two equivalent Li(1)Nd3Ge4 tetrahedra, and faces with two equivalent Li(2)Nd3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), four equivalent Li(2), two equivalent Ge(3), and four equivalent Ge(1) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one Ge(2) and eight equivalent Ge(1) atoms. In the third Nd site, Nd(3) is bonded in a 12-coordinate geometry to two equivalent Li(2), four equivalent Li(1), two equivalent Ge(2), and four equivalent Ge(4) atoms. In the fourth Nd site, Nd(4) is bonded to two equivalent Ge(3) and four equivalent Ge(4) atoms to form NdGe6 octahedra that share corners with four equivalent Li(2)Nd3Ge4 tetrahedra, edges with two equivalent Nd(4)Ge6 octahedra, and edges with eight equivalent Li(1)Nd3Ge4 tetrahedra. There are four inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), four equivalent Li(2), one Nd(2), and two equivalent Nd(3) atoms. In the second Ge site, Ge(3) is bonded in a 9-coordinate geometry to two equivalent Li(2), four equivalent Li(1), one Nd(4), and two equivalent Nd(1) atoms. In the third Ge site, Ge(4) is bonded in a 9-coordinate geometry to two equivalent Li(1), two equivalent Nd(4), four equivalent Nd(3), and one Ge(4) atom. In the fourth Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Li(2), two equivalent Nd(1), four equivalent Nd(2), and two equivalent Ge(1) atoms.

Li8Nd7Ge10 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one Nd(1), two equivalent Nd(3), one Ge(2), one Ge(4), and two equivalent Ge(3) atoms to form distorted LiNd3Ge4 tetrahedra that share corners with five equivalent Li(1)Nd3Ge4 tetrahedra, edges with two equivalent Nd(4)Ge6 octahedra, edges with two equivalent Li(1)Nd3Ge4 tetrahedra, edges with four equivalent Li(2)Nd3Ge4 tetrahedra, faces with two equivalent Li(1)Nd3Ge4 tetrahedra, and faces with two equivalent Li(2)Nd3Ge4 tetrahedra. The Li(1)-Nd(1) bond length is 3.14 Å. Both Li(1)-Nd(3) bond lengths are 3.13 Å. The Li(1)-Ge(2) bond length is 2.74 Å. The Li(1)-Ge(4) bond length is 2.66 Å. Both Li(1)-Ge(3) bond lengths are 2.65 Å. In the second Li site, Li(2) is bonded to one Nd(3), two equivalent Nd(1), one Ge(1), one Ge(3), and two equivalent Ge(2) atoms to form distorted LiNd3Ge4 tetrahedra that share a cornercorner with one Nd(4)Ge6 octahedra, corners with four equivalent Li(2)Nd3Ge4 tetrahedra, edges with two equivalent Li(2)Nd3Ge4 tetrahedra, edges with four equivalent Li(1)Nd3Ge4 tetrahedra, faces with two equivalent Li(1)Nd3Ge4 tetrahedra, and faces with two equivalent Li(2)Nd3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Li(2)-Nd(3) bond length is 3.14 Å. Both Li(2)-Nd(1) bond lengths are 3.14 Å. The Li(2)-Ge(1) bond length is 2.58 Å. The Li(2)-Ge(3) bond length is 2.71 Å. Both Li(2)-Ge(2) bond lengths are 2.62 Å. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), four equivalent Li(2), two equivalent Ge(3), and four equivalent Ge(1) atoms. Both Nd(1)-Ge(3) bond lengths are 3.14 Å. All Nd(1)-Ge(1) bond lengths are 3.14 Å. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one Ge(2) and eight equivalent Ge(1) atoms. The Nd(2)-Ge(2) bond length is 3.14 Å. There are four shorter (3.12 Å) and four longer (3.32 Å) Nd(2)-Ge(1) bond lengths. In the third Nd site, Nd(3) is bonded in a 12-coordinate geometry to two equivalent Li(2), four equivalent Li(1), two equivalent Ge(2), and four equivalent Ge(4) atoms. Both Nd(3)-Ge(2) bond lengths are 3.20 Å. All Nd(3)-Ge(4) bond lengths are 3.20 Å. In the fourth Nd site, Nd(4) is bonded to two equivalent Ge(3) and four equivalent Ge(4) atoms to form NdGe6 octahedra that share corners with four equivalent Li(2)Nd3Ge4 tetrahedra, edges with two equivalent Nd(4)Ge6 octahedra, and edges with eight equivalent Li(1)Nd3Ge4 tetrahedra. Both Nd(4)-Ge(3) bond lengths are 3.14 Å. All Nd(4)-Ge(4) bond lengths are 3.10 Å. There are four inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), four equivalent Li(2), one Nd(2), and two equivalent Nd(3) atoms. In the second Ge site, Ge(3) is bonded in a 9-coordinate geometry to two equivalent Li(2), four equivalent Li(1), one Nd(4), and two equivalent Nd(1) atoms. In the third Ge site, Ge(4) is bonded in a 9-coordinate geometry to two equivalent Li(1), two equivalent Nd(4), four equivalent Nd(3), and one Ge(4) atom. The Ge(4)-Ge(4) bond length is 2.53 Å. In the fourth Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Li(2), two equivalent Nd(1), four equivalent Nd(2), and two equivalent Ge(1) atoms. There is one shorter (2.49 Å) and one longer (2.50 Å) Ge(1)-Ge(1) bond length.

[CIF] data_Li8Nd7Ge10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.071 _cell_length_b 17.071 _cell_length_c 4.427 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 156.739 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li8Nd7Ge10 _chemical_formula_sum 'Li8 Nd7 Ge10' _cell_volume 509.515 _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 0.265 0.115 0.500 1.0 Li Li1 1 0.735 0.885 0.500 1.0 Li Li2 1 0.115 0.265 0.500 1.0 Li Li3 1 0.885 0.735 0.500 1.0 Li Li4 1 0.456 0.169 0.000 1.0 Li Li5 1 0.544 0.831 0.000 1.0 Li Li6 1 0.169 0.456 0.000 1.0 Li Li7 1 0.831 0.544 0.000 1.0 Nd Nd8 1 0.161 0.839 0.500 1.0 Nd Nd9 1 0.839 0.161 0.500 1.0 Nd Nd10 1 0.279 0.721 0.500 1.0 Nd Nd11 1 0.721 0.279 0.500 1.0 Nd Nd12 1 0.442 0.558 0.000 1.0 Nd Nd13 1 0.558 0.442 0.000 1.0 Nd Nd14 1 0.000 0.000 0.000 1.0 Ge Ge15 1 0.397 0.966 0.000 1.0 Ge Ge16 1 0.603 0.034 0.000 1.0 Ge Ge17 1 0.966 0.397 0.000 1.0 Ge Ge18 1 0.034 0.603 0.000 1.0 Ge Ge19 1 0.373 0.627 0.500 1.0 Ge Ge20 1 0.627 0.373 0.500 1.0 Ge Ge21 1 0.094 0.906 0.000 1.0 Ge Ge22 1 0.906 0.094 0.000 1.0 Ge Ge23 1 0.316 0.316 0.500 1.0 Ge Ge24 1 0.684 0.684 0.500 1.0 [/CIF]

Cr(Si2O5)2

P-1

triclinic

Cr(Si2O5)2 crystallizes in the triclinic P-1 space group. Cr(1) is bonded to one O(7), one O(8), one O(9), and two equivalent O(10) atoms to form distorted CrO5 trigonal bipyramids that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and an edgeedge with one Cr(1)O5 trigonal bipyramid. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and a cornercorner with one Cr(1)O5 trigonal bipyramid. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and a cornercorner with one Cr(1)O5 trigonal bipyramid. In the third Si site, Si(3) is bonded to one O(2), one O(3), one O(4), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and a cornercorner with one Cr(1)O5 trigonal bipyramid. In the fourth Si site, Si(4) is bonded to one O(10), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Cr(1)O5 trigonal bipyramids. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Si(3) and one Si(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Si(2) and one Si(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cr(1) and one Si(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(1) and one Si(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Cr(1) and one Si(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one Si(4) atom.

Cr(Si2O5)2 crystallizes in the triclinic P-1 space group. Cr(1) is bonded to one O(7), one O(8), one O(9), and two equivalent O(10) atoms to form distorted CrO5 trigonal bipyramids that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and an edgeedge with one Cr(1)O5 trigonal bipyramid. The Cr(1)-O(7) bond length is 1.85 Å. The Cr(1)-O(8) bond length is 1.80 Å. The Cr(1)-O(9) bond length is 1.79 Å. There is one shorter (1.88 Å) and one longer (2.25 Å) Cr(1)-O(10) bond length. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and a cornercorner with one Cr(1)O5 trigonal bipyramid. The Si(1)-O(1) bond length is 1.64 Å. The Si(1)-O(3) bond length is 1.64 Å. The Si(1)-O(5) bond length is 1.65 Å. The Si(1)-O(7) bond length is 1.62 Å. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and a cornercorner with one Cr(1)O5 trigonal bipyramid. The Si(2)-O(1) bond length is 1.64 Å. The Si(2)-O(2) bond length is 1.63 Å. The Si(2)-O(6) bond length is 1.64 Å. The Si(2)-O(8) bond length is 1.63 Å. In the third Si site, Si(3) is bonded to one O(2), one O(3), one O(4), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and a cornercorner with one Cr(1)O5 trigonal bipyramid. The Si(3)-O(2) bond length is 1.62 Å. The Si(3)-O(3) bond length is 1.63 Å. The Si(3)-O(4) bond length is 1.63 Å. The Si(3)-O(9) bond length is 1.64 Å. In the fourth Si site, Si(4) is bonded to one O(10), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Cr(1)O5 trigonal bipyramids. The Si(4)-O(10) bond length is 1.68 Å. The Si(4)-O(4) bond length is 1.62 Å. The Si(4)-O(5) bond length is 1.62 Å. The Si(4)-O(6) bond length is 1.63 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Si(3) and one Si(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Si(2) and one Si(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cr(1) and one Si(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(1) and one Si(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Cr(1) and one Si(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one Si(4) atom.

[CIF] data_Cr(Si2O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.161 _cell_length_b 7.979 _cell_length_c 9.560 _cell_angle_alpha 105.054 _cell_angle_beta 101.658 _cell_angle_gamma 112.904 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr(Si2O5)2 _chemical_formula_sum 'Cr2 Si8 O20' _cell_volume 456.802 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.260 0.322 0.417 1.0 Cr Cr1 1 0.740 0.678 0.583 1.0 Si Si2 1 0.924 0.302 0.132 1.0 Si Si3 1 0.227 0.914 0.213 1.0 Si Si4 1 0.798 0.626 0.246 1.0 Si Si5 1 0.381 0.622 0.245 1.0 Si Si6 1 0.619 0.378 0.755 1.0 Si Si7 1 0.202 0.374 0.754 1.0 Si Si8 1 0.773 0.086 0.787 1.0 Si Si9 1 0.076 0.698 0.868 1.0 O O10 1 0.211 0.882 0.035 1.0 O O11 1 0.987 0.795 0.219 1.0 O O12 1 0.777 0.410 0.167 1.0 O O13 1 0.569 0.624 0.175 1.0 O O14 1 0.146 0.459 0.118 1.0 O O15 1 0.389 0.836 0.289 1.0 O O16 1 0.997 0.234 0.270 1.0 O O17 1 0.333 0.146 0.319 1.0 O O18 1 0.855 0.685 0.433 1.0 O O19 1 0.420 0.561 0.400 1.0 O O20 1 0.580 0.439 0.600 1.0 O O21 1 0.145 0.315 0.567 1.0 O O22 1 0.667 0.854 0.681 1.0 O O23 1 0.003 0.766 0.730 1.0 O O24 1 0.611 0.164 0.711 1.0 O O25 1 0.854 0.541 0.882 1.0 O O26 1 0.431 0.376 0.825 1.0 O O27 1 0.223 0.590 0.833 1.0 O O28 1 0.013 0.205 0.781 1.0 O O29 1 0.789 0.118 0.965 1.0 [/CIF]

Tm5(Co2Si7)2

P2_1/c

monoclinic

Tm5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 18-coordinate geometry to two equivalent Co(2), four equivalent Co(1), two equivalent Si(2), two equivalent Si(3), two equivalent Si(4), two equivalent Si(5), and four equivalent Si(1) atoms. In the second Tm site, Tm(2) is bonded to two equivalent Co(2), one Si(3), one Si(5), two equivalent Si(4), three equivalent Si(6), and three equivalent Si(7) atoms to form a mixture of distorted face, corner, and edge-sharing TmCo2Si10 cuboctahedra. In the third Tm site, Tm(3) is bonded to two equivalent Co(2), one Si(3), one Si(5), two equivalent Si(2), three equivalent Si(6), and three equivalent Si(7) atoms to form a mixture of distorted face, corner, and edge-sharing TmCo2Si10 cuboctahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 10-coordinate geometry to two equivalent Tm(1), one Co(1), one Si(2), one Si(3), one Si(4), one Si(5), and three equivalent Si(1) atoms. In the second Co site, Co(2) is bonded in a 10-coordinate geometry to one Tm(1), two equivalent Tm(2), two equivalent Tm(3), one Si(2), one Si(3), one Si(4), one Si(5), and one Si(7) atom. There are seven inequivalent Si sites. In the first Si site, Si(5) is bonded in a 8-coordinate geometry to one Tm(1), one Tm(2), one Tm(3), one Co(1), one Co(2), one Si(1), one Si(2), and one Si(4) atom. In the second Si site, Si(6) is bonded in a 8-coordinate geometry to three equivalent Tm(2), three equivalent Tm(3), one Si(6), and one Si(7) atom. In the third Si site, Si(7) is bonded in a 9-coordinate geometry to three equivalent Tm(2), three equivalent Tm(3), one Co(2), one Si(6), and one Si(7) atom. In the fourth Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Tm(1), three equivalent Co(1), one Si(2), one Si(3), one Si(4), and one Si(5) atom. In the fifth Si site, Si(2) is bonded in a 8-coordinate geometry to one Tm(1), two equivalent Tm(3), one Co(1), one Co(2), one Si(1), one Si(3), and one Si(5) atom. In the sixth Si site, Si(3) is bonded in a 8-coordinate geometry to one Tm(1), one Tm(2), one Tm(3), one Co(1), one Co(2), one Si(1), one Si(2), and one Si(4) atom. In the seventh Si site, Si(4) is bonded in a 8-coordinate geometry to one Tm(1), two equivalent Tm(2), one Co(1), one Co(2), one Si(1), one Si(3), and one Si(5) atom.

Tm5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 18-coordinate geometry to two equivalent Co(2), four equivalent Co(1), two equivalent Si(2), two equivalent Si(3), two equivalent Si(4), two equivalent Si(5), and four equivalent Si(1) atoms. Both Tm(1)-Co(2) bond lengths are 3.04 Å. There are two shorter (3.04 Å) and two longer (3.07 Å) Tm(1)-Co(1) bond lengths. Both Tm(1)-Si(2) bond lengths are 3.05 Å. Both Tm(1)-Si(3) bond lengths are 3.03 Å. Both Tm(1)-Si(4) bond lengths are 3.04 Å. Both Tm(1)-Si(5) bond lengths are 3.04 Å. There are two shorter (2.88 Å) and two longer (2.90 Å) Tm(1)-Si(1) bond lengths. In the second Tm site, Tm(2) is bonded to two equivalent Co(2), one Si(3), one Si(5), two equivalent Si(4), three equivalent Si(6), and three equivalent Si(7) atoms to form a mixture of distorted face, corner, and edge-sharing TmCo2Si10 cuboctahedra. There is one shorter (3.07 Å) and one longer (3.08 Å) Tm(2)-Co(2) bond length. The Tm(2)-Si(3) bond length is 2.98 Å. The Tm(2)-Si(5) bond length is 3.01 Å. There is one shorter (2.97 Å) and one longer (3.00 Å) Tm(2)-Si(4) bond length. There are a spread of Tm(2)-Si(6) bond distances ranging from 2.88-3.06 Å. There are a spread of Tm(2)-Si(7) bond distances ranging from 2.88-3.08 Å. In the third Tm site, Tm(3) is bonded to two equivalent Co(2), one Si(3), one Si(5), two equivalent Si(2), three equivalent Si(6), and three equivalent Si(7) atoms to form a mixture of distorted face, corner, and edge-sharing TmCo2Si10 cuboctahedra. There is one shorter (3.07 Å) and one longer (3.09 Å) Tm(3)-Co(2) bond length. The Tm(3)-Si(3) bond length is 3.02 Å. The Tm(3)-Si(5) bond length is 2.97 Å. There is one shorter (2.96 Å) and one longer (3.01 Å) Tm(3)-Si(2) bond length. There are a spread of Tm(3)-Si(6) bond distances ranging from 2.87-3.07 Å. There are two shorter (2.89 Å) and one longer (3.06 Å) Tm(3)-Si(7) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 10-coordinate geometry to two equivalent Tm(1), one Co(1), one Si(2), one Si(3), one Si(4), one Si(5), and three equivalent Si(1) atoms. The Co(1)-Co(1) bond length is 2.78 Å. The Co(1)-Si(2) bond length is 2.49 Å. The Co(1)-Si(3) bond length is 2.48 Å. The Co(1)-Si(4) bond length is 2.49 Å. The Co(1)-Si(5) bond length is 2.48 Å. There are a spread of Co(1)-Si(1) bond distances ranging from 2.27-2.30 Å. In the second Co site, Co(2) is bonded in a 10-coordinate geometry to one Tm(1), two equivalent Tm(2), two equivalent Tm(3), one Si(2), one Si(3), one Si(4), one Si(5), and one Si(7) atom. The Co(2)-Si(2) bond length is 2.31 Å. The Co(2)-Si(3) bond length is 2.29 Å. The Co(2)-Si(4) bond length is 2.31 Å. The Co(2)-Si(5) bond length is 2.29 Å. The Co(2)-Si(7) bond length is 2.32 Å. There are seven inequivalent Si sites. In the first Si site, Si(5) is bonded in a 8-coordinate geometry to one Tm(1), one Tm(2), one Tm(3), one Co(1), one Co(2), one Si(1), one Si(2), and one Si(4) atom. The Si(5)-Si(1) bond length is 2.59 Å. The Si(5)-Si(2) bond length is 2.41 Å. The Si(5)-Si(4) bond length is 2.54 Å. In the second Si site, Si(6) is bonded in a 8-coordinate geometry to three equivalent Tm(2), three equivalent Tm(3), one Si(6), and one Si(7) atom. The Si(6)-Si(6) bond length is 2.42 Å. The Si(6)-Si(7) bond length is 2.42 Å. In the third Si site, Si(7) is bonded in a 9-coordinate geometry to three equivalent Tm(2), three equivalent Tm(3), one Co(2), one Si(6), and one Si(7) atom. The Si(7)-Si(7) bond length is 2.40 Å. In the fourth Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Tm(1), three equivalent Co(1), one Si(2), one Si(3), one Si(4), and one Si(5) atom. The Si(1)-Si(2) bond length is 2.59 Å. The Si(1)-Si(3) bond length is 2.59 Å. The Si(1)-Si(4) bond length is 2.58 Å. In the fifth Si site, Si(2) is bonded in a 8-coordinate geometry to one Tm(1), two equivalent Tm(3), one Co(1), one Co(2), one Si(1), one Si(3), and one Si(5) atom. The Si(2)-Si(3) bond length is 2.53 Å. In the sixth Si site, Si(3) is bonded in a 8-coordinate geometry to one Tm(1), one Tm(2), one Tm(3), one Co(1), one Co(2), one Si(1), one Si(2), and one Si(4) atom. The Si(3)-Si(4) bond length is 2.41 Å. In the seventh Si site, Si(4) is bonded in a 8-coordinate geometry to one Tm(1), two equivalent Tm(2), one Co(1), one Co(2), one Si(1), one Si(3), and one Si(5) atom.

[CIF] data_Tm5(Co2Si7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.790 _cell_length_b 7.712 _cell_length_c 12.321 _cell_angle_alpha 81.178 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm5(Co2Si7)2 _chemical_formula_sum 'Tm10 Co8 Si28' _cell_volume 731.492 _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 Tm Tm0 1 0.000 0.000 0.500 1.0 Tm Tm1 1 0.500 0.500 0.500 1.0 Tm Tm2 1 0.252 0.158 0.865 1.0 Tm Tm3 1 0.752 0.342 0.135 1.0 Tm Tm4 1 0.748 0.842 0.135 1.0 Tm Tm5 1 0.248 0.658 0.865 1.0 Tm Tm6 1 0.249 0.840 0.135 1.0 Tm Tm7 1 0.749 0.660 0.865 1.0 Tm Tm8 1 0.751 0.160 0.865 1.0 Tm Tm9 1 0.251 0.340 0.135 1.0 Co Co10 1 0.374 0.873 0.500 1.0 Co Co11 1 0.874 0.627 0.500 1.0 Co Co12 1 0.626 0.127 0.500 1.0 Co Co13 1 0.126 0.373 0.500 1.0 Co Co14 1 1.000 0.939 0.750 1.0 Co Co15 1 0.500 0.561 0.250 1.0 Co Co16 1 0.000 0.061 0.250 1.0 Co Co17 1 0.500 0.439 0.750 1.0 Si Si18 1 0.666 0.834 0.499 1.0 Si Si19 1 0.166 0.666 0.501 1.0 Si Si20 1 0.334 0.166 0.501 1.0 Si Si21 1 0.834 0.334 0.499 1.0 Si Si22 1 0.726 0.961 0.678 1.0 Si Si23 1 0.226 0.539 0.322 1.0 Si Si24 1 0.274 0.039 0.322 1.0 Si Si25 1 0.774 0.461 0.678 1.0 Si Si26 1 0.995 0.769 0.322 1.0 Si Si27 1 0.495 0.731 0.678 1.0 Si Si28 1 0.005 0.231 0.678 1.0 Si Si29 1 0.505 0.269 0.322 1.0 Si Si30 1 0.274 0.950 0.678 1.0 Si Si31 1 0.774 0.550 0.322 1.0 Si Si32 1 0.726 0.050 0.322 1.0 Si Si33 1 0.226 0.450 0.678 1.0 Si Si34 1 0.994 0.681 0.679 1.0 Si Si35 1 0.494 0.819 0.321 1.0 Si Si36 1 0.006 0.319 0.321 1.0 Si Si37 1 0.506 0.181 0.679 1.0 Si Si38 1 0.500 0.889 0.940 1.0 Si Si39 1 1.000 0.611 0.060 1.0 Si Si40 1 0.500 0.111 0.060 1.0 Si Si41 1 0.000 0.389 0.940 1.0 Si Si42 1 0.001 0.891 0.940 1.0 Si Si43 1 0.501 0.609 0.060 1.0 Si Si44 1 0.999 0.109 0.060 1.0 Si Si45 1 0.499 0.391 0.940 1.0 [/CIF]

LiFe(PO3)4

P2_1

monoclinic

LiFe(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a bent 120 degrees geometry to one O(12) and one O(6) atom. Fe(1) is bonded to one O(1), one O(10), one O(11), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent 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(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the third P site, P(3) is bonded to one O(2), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-49°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(2), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are twelve 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 120 degrees geometry to one P(3) and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(1) and one P(4) atom.

LiFe(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a bent 120 degrees geometry to one O(12) and one O(6) atom. The Li(1)-O(12) bond length is 1.84 Å. The Li(1)-O(6) bond length is 1.84 Å. Fe(1) is bonded to one O(1), one O(10), one O(11), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.00 Å. The Fe(1)-O(10) bond length is 2.08 Å. The Fe(1)-O(11) bond length is 2.00 Å. The Fe(1)-O(7) bond length is 1.99 Å. The Fe(1)-O(8) bond length is 2.01 Å. The Fe(1)-O(9) bond length is 2.07 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.60 Å. The P(1)-O(4) bond length is 1.63 Å. The P(1)-O(6) bond length is 1.48 Å. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-51°. The P(2)-O(10) bond length is 1.50 Å. The P(2)-O(4) bond length is 1.60 Å. The P(2)-O(5) bond length is 1.61 Å. The P(2)-O(7) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(2), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-49°. The P(3)-O(2) bond length is 1.60 Å. The P(3)-O(5) bond length is 1.61 Å. The P(3)-O(8) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.50 Å. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(2), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. The P(4)-O(11) bond length is 1.51 Å. The P(4)-O(12) bond length is 1.48 Å. The P(4)-O(2) bond length is 1.64 Å. The P(4)-O(3) bond length is 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 Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(1) and one P(4) atom.

[CIF] data_LiFe(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.718 _cell_length_b 5.243 _cell_length_c 7.354 _cell_angle_alpha 81.842 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe(PO3)4 _chemical_formula_sum 'Li2 Fe2 P8 O24' _cell_volume 523.506 _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 0.508 0.362 0.114 1.0 Li Li1 1 0.008 0.638 0.886 1.0 Fe Fe2 1 0.235 0.507 0.496 1.0 Fe Fe3 1 0.735 0.493 0.504 1.0 P P4 1 0.176 0.856 0.104 1.0 P P5 1 0.597 0.978 0.556 1.0 P P6 1 0.875 0.007 0.446 1.0 P P7 1 0.097 0.022 0.444 1.0 P P8 1 0.676 0.144 0.896 1.0 P P9 1 0.375 0.993 0.554 1.0 P P10 1 0.819 0.780 0.116 1.0 P P11 1 0.319 0.220 0.884 1.0 O O12 1 0.217 0.627 0.228 1.0 O O13 1 0.361 0.996 0.770 1.0 O O14 1 0.861 0.004 0.230 1.0 O O15 1 0.266 0.047 0.052 1.0 O O16 1 0.109 0.027 0.226 1.0 O O17 1 0.487 0.074 0.517 1.0 O O18 1 0.618 0.185 0.059 1.0 O O19 1 0.658 0.190 0.452 1.0 O O20 1 0.318 0.210 0.443 1.0 O O21 1 0.860 0.276 0.490 1.0 O O22 1 0.109 0.291 0.489 1.0 O O23 1 0.717 0.373 0.772 1.0 O O24 1 0.245 0.376 0.765 1.0 O O25 1 0.402 0.352 0.961 1.0 O O26 1 0.609 0.973 0.774 1.0 O O27 1 0.745 0.624 0.235 1.0 O O28 1 0.902 0.648 0.039 1.0 O O29 1 0.609 0.709 0.511 1.0 O O30 1 0.360 0.724 0.510 1.0 O O31 1 0.818 0.790 0.557 1.0 O O32 1 0.158 0.810 0.548 1.0 O O33 1 0.118 0.815 0.941 1.0 O O34 1 0.987 0.926 0.483 1.0 O O35 1 0.766 0.953 0.948 1.0 [/CIF]

Li4MnCo2O7

Cm

monoclinic

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(8), two equivalent O(13), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(8)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the second Li site, Li(2) is bonded to one O(2), one O(9), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third Li site, Li(3) is bonded to one O(10), one O(3), two equivalent O(4), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fourth Li site, Li(4) is bonded to one O(11), one O(4), two equivalent O(10), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the fifth Li site, Li(5) is bonded to one O(12), one O(5), two equivalent O(11), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the sixth Li site, Li(6) is bonded to one O(13), one O(6), two equivalent O(1), and two equivalent O(14) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with four equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the seventh Li site, Li(7) is bonded to one O(14), one O(7), two equivalent O(12), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with three equivalent Li(8)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the eighth Li site, Li(8) is bonded to one O(1), one O(14), two equivalent O(13), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(13), one O(2), two equivalent O(1), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the second Mn site, Mn(2) is bonded to one O(11), one O(7), two equivalent O(12), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(8), two equivalent O(2), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Co site, Co(2) is bonded to one O(4), one O(9), two equivalent O(10), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third Co site, Co(3) is bonded to one O(10), one O(5), two equivalent O(11), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the fourth Co site, Co(4) is bonded in a 6-coordinate geometry to one O(12), one O(6), two equivalent O(14), and two equivalent O(7) atoms. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(8), two equivalent Li(6), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with three equivalent O(8)Li3Mn2Co octahedra, corners with three equivalent O(14)Li4Co2 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with four equivalent O(13)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(9)Li3Co3 octahedra, corners with three equivalent O(13)Li5Mn octahedra, an edgeedge with one O(9)Li3Co3 octahedra, an edgeedge with one O(13)Li5Mn octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(8)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(10)Li3Co3 octahedra, corners with three equivalent O(8)Li3Mn2Co octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(9)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(3), one Co(2), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(9)Li3Co3 octahedra, corners with three equivalent O(11)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3Co3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Mn2Co octahedra, and edges with four equivalent O(10)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(4), two equivalent Mn(2), and one Co(3) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(10)Li3Co3 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, and edges with four equivalent O(11)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(7), two equivalent Li(8), and one Co(4) atom to form OLi5Co octahedra that share corners with three equivalent O(13)Li5Mn octahedra, an edgeedge with one O(13)Li5Mn octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with four equivalent O(14)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventh O site, O(7) is bonded to one Li(7), two equivalent Li(5), one Mn(2), and two equivalent Co(4) atoms to form distorted OLi3MnCo2 octahedra that share corners with three equivalent O(11)Li3MnCo2 octahedra, corners with three equivalent O(14)Li4Co2 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(5)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, and edges with two equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 2-22°. In the eighth O site, O(8) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(13)Li5Mn octahedra, and edges with four equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the ninth O site, O(9) is bonded to one Li(2), two equivalent Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(2)Li3MnCo2 octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, and edges with four equivalent O(3)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the tenth O site, O(10) is bonded to one Li(3), two equivalent Li(4), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(5)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(5)Li3Mn2Co octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(11)Li3MnCo2 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the eleventh O site, O(11) is bonded to one Li(4), two equivalent Li(5), one Mn(2), and two equivalent Co(3) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(7)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(11)Li3MnCo2 octahedra, and edges with four equivalent O(5)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(5), two equivalent Li(7), two equivalent Mn(2), and one Co(4) atom. In the thirteenth O site, O(13) is bonded to one Li(6), two equivalent Li(1), two equivalent Li(8), and one Mn(1) atom to form distorted OLi5Mn octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(6)Li5Co octahedra, an edgeedge with one O(2)Li3MnCo2 octahedra, an edgeedge with one O(6)Li5Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(13)Li5Mn octahedra, and edges with four equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourteenth O site, O(14) is bonded to one Li(7), one Li(8), two equivalent Li(6), and two equivalent Co(4) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(7)Li3MnCo2 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(13)Li5Mn octahedra, and edges with four equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-22°.

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(8), two equivalent O(13), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(8)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. The Li(1)-O(1) bond length is 2.08 Å. The Li(1)-O(8) bond length is 2.20 Å. Both Li(1)-O(13) bond lengths are 2.01 Å. Both Li(1)-O(2) bond lengths are 2.23 Å. In the second Li site, Li(2) is bonded to one O(2), one O(9), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. The Li(2)-O(2) bond length is 2.22 Å. The Li(2)-O(9) bond length is 2.20 Å. Both Li(2)-O(3) bond lengths are 2.10 Å. Both Li(2)-O(8) bond lengths are 2.16 Å. In the third Li site, Li(3) is bonded to one O(10), one O(3), two equivalent O(4), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. The Li(3)-O(10) bond length is 2.17 Å. The Li(3)-O(3) bond length is 2.18 Å. Both Li(3)-O(4) bond lengths are 2.21 Å. Both Li(3)-O(9) bond lengths are 2.07 Å. In the fourth Li site, Li(4) is bonded to one O(11), one O(4), two equivalent O(10), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Li(4)-O(11) bond length is 2.31 Å. The Li(4)-O(4) bond length is 2.16 Å. Both Li(4)-O(10) bond lengths are 2.03 Å. Both Li(4)-O(5) bond lengths are 2.22 Å. In the fifth Li site, Li(5) is bonded to one O(12), one O(5), two equivalent O(11), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. The Li(5)-O(12) bond length is 2.05 Å. The Li(5)-O(5) bond length is 2.09 Å. Both Li(5)-O(11) bond lengths are 2.29 Å. Both Li(5)-O(7) bond lengths are 2.07 Å. In the sixth Li site, Li(6) is bonded to one O(13), one O(6), two equivalent O(1), and two equivalent O(14) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with four equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. The Li(6)-O(13) bond length is 2.42 Å. The Li(6)-O(6) bond length is 2.15 Å. Both Li(6)-O(1) bond lengths are 2.22 Å. Both Li(6)-O(14) bond lengths are 2.10 Å. In the seventh Li site, Li(7) is bonded to one O(14), one O(7), two equivalent O(12), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with three equivalent Li(8)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. The Li(7)-O(14) bond length is 1.98 Å. The Li(7)-O(7) bond length is 2.50 Å. Both Li(7)-O(12) bond lengths are 2.26 Å. Both Li(7)-O(6) bond lengths are 1.98 Å. In the eighth Li site, Li(8) is bonded to one O(1), one O(14), two equivalent O(13), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. The Li(8)-O(1) bond length is 2.15 Å. The Li(8)-O(14) bond length is 2.14 Å. Both Li(8)-O(13) bond lengths are 2.04 Å. Both Li(8)-O(6) bond lengths are 2.17 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(13), one O(2), two equivalent O(1), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. The Mn(1)-O(13) bond length is 1.83 Å. The Mn(1)-O(2) bond length is 2.08 Å. Both Mn(1)-O(1) bond lengths are 1.94 Å. Both Mn(1)-O(8) bond lengths are 1.99 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(7), two equivalent O(12), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. The Mn(2)-O(11) bond length is 2.02 Å. The Mn(2)-O(7) bond length is 1.90 Å. Both Mn(2)-O(12) bond lengths are 1.93 Å. Both Mn(2)-O(5) bond lengths are 1.96 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(8), two equivalent O(2), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Co(1)-O(3) bond length is 2.06 Å. The Co(1)-O(8) bond length is 2.09 Å. Both Co(1)-O(2) bond lengths are 1.97 Å. Both Co(1)-O(9) bond lengths are 2.01 Å. In the second Co site, Co(2) is bonded to one O(4), one O(9), two equivalent O(10), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Co(2)-O(4) bond length is 2.11 Å. The Co(2)-O(9) bond length is 2.07 Å. Both Co(2)-O(10) bond lengths are 2.03 Å. Both Co(2)-O(3) bond lengths are 2.03 Å. In the third Co site, Co(3) is bonded to one O(10), one O(5), two equivalent O(11), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. The Co(3)-O(10) bond length is 2.09 Å. The Co(3)-O(5) bond length is 2.21 Å. Both Co(3)-O(11) bond lengths are 1.95 Å. Both Co(3)-O(4) bond lengths are 1.94 Å. In the fourth Co site, Co(4) is bonded in a 6-coordinate geometry to one O(12), one O(6), two equivalent O(14), and two equivalent O(7) atoms. The Co(4)-O(12) bond length is 2.51 Å. The Co(4)-O(6) bond length is 1.77 Å. Both Co(4)-O(14) bond lengths are 1.96 Å. Both Co(4)-O(7) bond lengths are 2.10 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(8), two equivalent Li(6), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with three equivalent O(8)Li3Mn2Co octahedra, corners with three equivalent O(14)Li4Co2 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with four equivalent O(13)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(9)Li3Co3 octahedra, corners with three equivalent O(13)Li5Mn octahedra, an edgeedge with one O(9)Li3Co3 octahedra, an edgeedge with one O(13)Li5Mn octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(8)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(10)Li3Co3 octahedra, corners with three equivalent O(8)Li3Mn2Co octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(9)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(3), one Co(2), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(9)Li3Co3 octahedra, corners with three equivalent O(11)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3Co3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Mn2Co octahedra, and edges with four equivalent O(10)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(4), two equivalent Mn(2), and one Co(3) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(10)Li3Co3 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, and edges with four equivalent O(11)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(7), two equivalent Li(8), and one Co(4) atom to form OLi5Co octahedra that share corners with three equivalent O(13)Li5Mn octahedra, an edgeedge with one O(13)Li5Mn octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with four equivalent O(14)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventh O site, O(7) is bonded to one Li(7), two equivalent Li(5), one Mn(2), and two equivalent Co(4) atoms to form distorted OLi3MnCo2 octahedra that share corners with three equivalent O(11)Li3MnCo2 octahedra, corners with three equivalent O(14)Li4Co2 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(5)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, and edges with two equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 2-22°. In the eighth O site, O(8) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(13)Li5Mn octahedra, and edges with four equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the ninth O site, O(9) is bonded to one Li(2), two equivalent Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(2)Li3MnCo2 octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, and edges with four equivalent O(3)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the tenth O site, O(10) is bonded to one Li(3), two equivalent Li(4), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(5)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(5)Li3Mn2Co octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(11)Li3MnCo2 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the eleventh O site, O(11) is bonded to one Li(4), two equivalent Li(5), one Mn(2), and two equivalent Co(3) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(7)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(11)Li3MnCo2 octahedra, and edges with four equivalent O(5)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(5), two equivalent Li(7), two equivalent Mn(2), and one Co(4) atom. In the thirteenth O site, O(13) is bonded to one Li(6), two equivalent Li(1), two equivalent Li(8), and one Mn(1) atom to form distorted OLi5Mn octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(6)Li5Co octahedra, an edgeedge with one O(2)Li3MnCo2 octahedra, an edgeedge with one O(6)Li5Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(13)Li5Mn octahedra, and edges with four equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourteenth O site, O(14) is bonded to one Li(7), one Li(8), two equivalent Li(6), and two equivalent Co(4) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(7)Li3MnCo2 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(13)Li5Mn octahedra, and edges with four equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-22°.

[CIF] data_Li4MnCo2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.000 _cell_length_b 17.000 _cell_length_c 5.191 _cell_angle_alpha 86.014 _cell_angle_beta 86.014 _cell_angle_gamma 9.740 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4MnCo2O7 _chemical_formula_sum 'Li8 Mn2 Co4 O14' _cell_volume 253.169 _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 0.497 0.497 0.504 1.0 Li Li1 1 0.071 0.071 0.635 1.0 Li Li2 1 0.641 0.641 0.789 1.0 Li Li3 1 0.212 0.212 0.932 1.0 Li Li4 1 0.788 0.788 0.061 1.0 Li Li5 1 0.926 0.926 0.352 1.0 Li Li6 1 0.361 0.361 0.232 1.0 Li Li7 1 0.430 0.430 0.851 1.0 Mn Mn8 1 0.998 0.998 0.989 1.0 Mn Mn9 1 0.286 0.286 0.576 1.0 Co Co10 1 0.571 0.571 0.141 1.0 Co Co11 1 0.143 0.143 0.279 1.0 Co Co12 1 0.713 0.713 0.429 1.0 Co Co13 1 0.864 0.864 0.747 1.0 O O14 1 0.469 0.469 0.161 1.0 O O15 1 0.037 0.037 0.285 1.0 O O16 1 0.608 0.608 0.446 1.0 O O17 1 0.181 0.181 0.581 1.0 O O18 1 0.754 0.754 0.741 1.0 O O19 1 0.889 0.889 0.033 1.0 O O20 1 0.320 0.320 0.850 1.0 O O21 1 0.533 0.533 0.841 1.0 O O22 1 0.106 0.106 0.977 1.0 O O23 1 0.678 0.678 0.113 1.0 O O24 1 0.248 0.248 0.296 1.0 O O25 1 0.815 0.815 0.403 1.0 O O26 1 0.968 0.968 0.709 1.0 O O27 1 0.390 0.390 0.548 1.0 [/CIF]

Cs2Ti(PO4)2

P2_12_12_1

orthorhombic

Cs2Ti(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(8), two equivalent O(4), and two equivalent O(7) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(8) atom to form distorted TiO5 trigonal bipyramids 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(4), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent Ti(1)O5 trigonal bipyramids. 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 P(1)O4 tetrahedra and corners with two equivalent Ti(1)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one P(1), and one P(2) atom. In the third O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Cs(2), one Ti(1), and one P(2) atom. In the fourth O site, O(7) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one P(2) atom. In the fifth O site, O(8) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Ti(1), and one P(2) atom. In the sixth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Cs(2), one Ti(1), and one P(1) atom. In the seventh O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one P(1) atom. In the eighth O site, O(3) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one Ti(1) atom.

Cs2Ti(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(3) atoms. The Cs(1)-O(1) bond length is 3.64 Å. The Cs(1)-O(2) bond length is 3.45 Å. The Cs(1)-O(4) bond length is 3.05 Å. The Cs(1)-O(5) bond length is 3.27 Å. The Cs(1)-O(6) bond length is 3.67 Å. The Cs(1)-O(7) bond length is 3.38 Å. The Cs(1)-O(8) bond length is 3.53 Å. There is one shorter (3.05 Å) and one longer (3.17 Å) Cs(1)-O(3) bond length. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(8), two equivalent O(4), and two equivalent O(7) atoms. The Cs(2)-O(1) bond length is 3.38 Å. The Cs(2)-O(3) bond length is 3.43 Å. The Cs(2)-O(5) bond length is 3.64 Å. The Cs(2)-O(6) bond length is 3.64 Å. The Cs(2)-O(8) bond length is 3.45 Å. There is one shorter (3.09 Å) and one longer (3.25 Å) Cs(2)-O(4) bond length. There is one shorter (3.04 Å) and one longer (3.15 Å) Cs(2)-O(7) bond length. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(8) atom to form distorted TiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Ti(1)-O(1) bond length is 2.00 Å. The Ti(1)-O(2) bond length is 2.00 Å. The Ti(1)-O(3) bond length is 1.67 Å. The Ti(1)-O(6) bond length is 1.98 Å. The Ti(1)-O(8) bond length is 2.02 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(4), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent Ti(1)O5 trigonal bipyramids. 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(4) bond length is 1.50 Å. The P(1)-O(5) bond length is 1.64 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 P(1)O4 tetrahedra and corners with two equivalent Ti(1)O5 trigonal bipyramids. The P(2)-O(5) bond length is 1.65 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.50 Å. The P(2)-O(8) bond length is 1.55 Å. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one P(1), and one P(2) atom. In the third O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Cs(2), one Ti(1), and one P(2) atom. In the fourth O site, O(7) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one P(2) atom. In the fifth O site, O(8) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Ti(1), and one P(2) atom. In the sixth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Cs(2), one Ti(1), and one P(1) atom. In the seventh O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one P(1) atom. In the eighth O site, O(3) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one Ti(1) atom.

[CIF] data_Cs2Ti(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.363 _cell_length_b 9.484 _cell_length_c 14.036 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Ti(PO4)2 _chemical_formula_sum 'Cs8 Ti4 P8 O32' _cell_volume 980.111 _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 Cs Cs0 1 0.775 0.615 0.079 1.0 Cs Cs1 1 0.275 0.885 0.921 1.0 Cs Cs2 1 0.225 0.115 0.421 1.0 Cs Cs3 1 0.725 0.385 0.579 1.0 Cs Cs4 1 0.265 0.343 0.095 1.0 Cs Cs5 1 0.765 0.157 0.905 1.0 Cs Cs6 1 0.735 0.843 0.405 1.0 Cs Cs7 1 0.235 0.657 0.595 1.0 Ti Ti8 1 0.745 0.744 0.799 1.0 Ti Ti9 1 0.245 0.756 0.201 1.0 Ti Ti10 1 0.255 0.244 0.701 1.0 Ti Ti11 1 0.755 0.256 0.299 1.0 P P12 1 0.026 0.528 0.343 1.0 P P13 1 0.526 0.972 0.657 1.0 P P14 1 0.974 0.028 0.157 1.0 P P15 1 0.474 0.472 0.843 1.0 P P16 1 0.924 0.992 0.664 1.0 P P17 1 0.424 0.508 0.336 1.0 P P18 1 0.076 0.492 0.836 1.0 P P19 1 0.576 0.008 0.164 1.0 O O20 1 0.064 0.666 0.287 1.0 O O21 1 0.564 0.834 0.713 1.0 O O22 1 0.936 0.166 0.213 1.0 O O23 1 0.436 0.334 0.787 1.0 O O24 1 0.901 0.433 0.281 1.0 O O25 1 0.401 0.067 0.719 1.0 O O26 1 0.099 0.933 0.219 1.0 O O27 1 0.599 0.567 0.781 1.0 O O28 1 0.310 0.301 0.592 1.0 O O29 1 0.810 0.199 0.408 1.0 O O30 1 0.690 0.801 0.908 1.0 O O31 1 0.190 0.699 0.092 1.0 O O32 1 0.962 0.554 0.443 1.0 O O33 1 0.462 0.946 0.557 1.0 O O34 1 0.038 0.054 0.057 1.0 O O35 1 0.538 0.446 0.943 1.0 O O36 1 0.218 0.441 0.344 1.0 O O37 1 0.718 0.059 0.656 1.0 O O38 1 0.782 0.941 0.156 1.0 O O39 1 0.282 0.559 0.844 1.0 O O40 1 0.533 0.374 0.312 1.0 O O41 1 0.033 0.126 0.688 1.0 O O42 1 0.467 0.874 0.188 1.0 O O43 1 0.967 0.626 0.812 1.0 O O44 1 0.476 0.581 0.427 1.0 O O45 1 0.976 0.919 0.573 1.0 O O46 1 0.524 0.081 0.073 1.0 O O47 1 0.024 0.419 0.927 1.0 O O48 1 0.583 0.104 0.254 1.0 O O49 1 0.083 0.396 0.746 1.0 O O50 1 0.417 0.604 0.246 1.0 O O51 1 0.917 0.896 0.754 1.0 [/CIF]

Mg17TlAl11

Cm

monoclinic

Mg17TlAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. There are eleven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to one Mg(4), one Mg(5), two equivalent Mg(7), two equivalent Al(2), two equivalent Al(4), and two equivalent Al(6) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to one Mg(3), two equivalent Mg(10), two equivalent Mg(6), two equivalent Mg(7), one Al(1), two equivalent Al(2), and two equivalent Al(4) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to one Mg(2), one Mg(4), two equivalent Mg(8), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(5) atoms. In the fourth Mg site, Mg(4) is bonded in a 16-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(9), one Tl(1), one Al(1), two equivalent Al(2), two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), and two equivalent Al(6) atoms. In the fifth Mg site, Mg(5) is bonded in a 12-coordinate geometry to one Mg(1), two equivalent Mg(11), two equivalent Mg(6), two equivalent Mg(8), one Tl(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the sixth Mg site, Mg(6) is bonded in a 4-coordinate geometry to one Mg(10), one Mg(11), one Mg(2), one Mg(5), one Mg(7), one Mg(8), one Mg(9), one Tl(1), one Al(2), one Al(5), and one Al(6) atom. In the seventh Mg site, Mg(7) is bonded in a 12-coordinate geometry to one Mg(1), one Mg(11), one Mg(2), one Mg(6), one Mg(8), two equivalent Mg(10), one Al(1), one Al(3), one Al(4), one Al(5), and one Al(6) atom. In the eighth Mg site, Mg(8) is bonded in a 12-coordinate geometry to one Mg(10), one Mg(3), one Mg(5), one Mg(6), one Mg(7), two equivalent Mg(11), one Tl(1), one Al(3), one Al(4), one Al(5), and one Al(6) atom. In the ninth Mg site, Mg(9) is bonded in a 10-coordinate geometry to one Mg(10), one Mg(11), one Mg(4), one Mg(6), one Tl(1), one Al(1), one Al(3), one Al(4), one Al(5), and one Al(6) atom. In the tenth Mg site, Mg(10) is bonded in a 12-coordinate geometry to one Mg(11), one Mg(2), one Mg(6), one Mg(8), one Mg(9), two equivalent Mg(7), one Al(2), one Al(3), one Al(4), and two equivalent Al(5) atoms. In the eleventh Mg site, Mg(11) is bonded in a 12-coordinate geometry to one Mg(10), one Mg(5), one Mg(6), one Mg(7), one Mg(9), two equivalent Mg(8), one Al(2), one Al(3), one Al(4), and two equivalent Al(6) atoms. Tl(1) is bonded in a 11-coordinate geometry to one Mg(4), one Mg(5), two equivalent Mg(6), two equivalent Mg(8), two equivalent Mg(9), one Al(1), and two equivalent Al(4) atoms. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(4), two equivalent Mg(7), two equivalent Mg(9), one Tl(1), and two equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 11-coordinate geometry to one Mg(1), one Mg(10), one Mg(11), one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Al(2), one Al(5), and one Al(6) atom. In the third Al site, Al(3) is bonded in a 11-coordinate geometry to one Mg(10), one Mg(11), one Mg(3), one Mg(4), one Mg(5), one Mg(7), one Mg(8), one Mg(9), one Al(1), one Al(3), and one Al(5) atom. In the fourth Al site, Al(4) is bonded in a 11-coordinate geometry to one Mg(1), one Mg(10), one Mg(11), one Mg(2), one Mg(4), one Mg(7), one Mg(8), one Mg(9), one Tl(1), one Al(4), and one Al(6) atom. In the fifth Al site, Al(5) is bonded in a 11-coordinate geometry to one Mg(3), one Mg(4), one Mg(6), one Mg(7), one Mg(8), one Mg(9), two equivalent Mg(10), one Al(2), one Al(3), and one Al(6) atom. In the sixth Al site, Al(6) is bonded in a 11-coordinate geometry to one Mg(1), one Mg(4), one Mg(6), one Mg(7), one Mg(8), one Mg(9), two equivalent Mg(11), one Al(2), one Al(4), and one Al(5) atom.

Mg17TlAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. There are eleven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to one Mg(4), one Mg(5), two equivalent Mg(7), two equivalent Al(2), two equivalent Al(4), and two equivalent Al(6) atoms. The Mg(1)-Mg(4) bond length is 3.14 Å. The Mg(1)-Mg(5) bond length is 3.03 Å. Both Mg(1)-Mg(7) bond lengths are 3.08 Å. Both Mg(1)-Al(2) bond lengths are 3.15 Å. Both Mg(1)-Al(4) bond lengths are 3.03 Å. Both Mg(1)-Al(6) bond lengths are 3.09 Å. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to one Mg(3), two equivalent Mg(10), two equivalent Mg(6), two equivalent Mg(7), one Al(1), two equivalent Al(2), and two equivalent Al(4) atoms. The Mg(2)-Mg(3) bond length is 3.08 Å. Both Mg(2)-Mg(10) bond lengths are 3.16 Å. Both Mg(2)-Mg(6) bond lengths are 3.18 Å. Both Mg(2)-Mg(7) bond lengths are 3.19 Å. The Mg(2)-Al(1) bond length is 2.90 Å. Both Mg(2)-Al(2) bond lengths are 3.22 Å. Both Mg(2)-Al(4) bond lengths are 2.98 Å. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to one Mg(2), one Mg(4), two equivalent Mg(8), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(5) atoms. The Mg(3)-Mg(4) bond length is 3.11 Å. Both Mg(3)-Mg(8) bond lengths are 3.11 Å. Both Mg(3)-Al(2) bond lengths are 3.09 Å. Both Mg(3)-Al(3) bond lengths are 3.11 Å. Both Mg(3)-Al(5) bond lengths are 3.07 Å. In the fourth Mg site, Mg(4) is bonded in a 16-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(9), one Tl(1), one Al(1), two equivalent Al(2), two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), and two equivalent Al(6) atoms. Both Mg(4)-Mg(9) bond lengths are 3.19 Å. The Mg(4)-Tl(1) bond length is 3.37 Å. The Mg(4)-Al(1) bond length is 3.31 Å. Both Mg(4)-Al(2) bond lengths are 3.21 Å. Both Mg(4)-Al(3) bond lengths are 3.23 Å. Both Mg(4)-Al(4) bond lengths are 3.28 Å. Both Mg(4)-Al(5) bond lengths are 3.20 Å. Both Mg(4)-Al(6) bond lengths are 3.21 Å. In the fifth Mg site, Mg(5) is bonded in a 12-coordinate geometry to one Mg(1), two equivalent Mg(11), two equivalent Mg(6), two equivalent Mg(8), one Tl(1), two equivalent Al(2), and two equivalent Al(3) atoms. Both Mg(5)-Mg(11) bond lengths are 3.16 Å. Both Mg(5)-Mg(6) bond lengths are 3.25 Å. Both Mg(5)-Mg(8) bond lengths are 3.27 Å. The Mg(5)-Tl(1) bond length is 2.95 Å. Both Mg(5)-Al(2) bond lengths are 3.13 Å. Both Mg(5)-Al(3) bond lengths are 2.98 Å. In the sixth Mg site, Mg(6) is bonded in a 4-coordinate geometry to one Mg(10), one Mg(11), one Mg(2), one Mg(5), one Mg(7), one Mg(8), one Mg(9), one Tl(1), one Al(2), one Al(5), and one Al(6) atom. The Mg(6)-Mg(10) bond length is 3.14 Å. The Mg(6)-Mg(11) bond length is 3.19 Å. The Mg(6)-Mg(7) bond length is 3.19 Å. The Mg(6)-Mg(8) bond length is 3.25 Å. The Mg(6)-Mg(9) bond length is 3.15 Å. The Mg(6)-Tl(1) bond length is 3.19 Å. The Mg(6)-Al(2) bond length is 2.91 Å. The Mg(6)-Al(5) bond length is 2.96 Å. The Mg(6)-Al(6) bond length is 2.96 Å. In the seventh Mg site, Mg(7) is bonded in a 12-coordinate geometry to one Mg(1), one Mg(11), one Mg(2), one Mg(6), one Mg(8), two equivalent Mg(10), one Al(1), one Al(3), one Al(4), one Al(5), and one Al(6) atom. The Mg(7)-Mg(11) bond length is 3.20 Å. The Mg(7)-Mg(8) bond length is 3.10 Å. There is one shorter (3.17 Å) and one longer (3.18 Å) Mg(7)-Mg(10) bond length. The Mg(7)-Al(1) bond length is 2.91 Å. The Mg(7)-Al(3) bond length is 3.02 Å. The Mg(7)-Al(4) bond length is 3.15 Å. The Mg(7)-Al(5) bond length is 2.92 Å. The Mg(7)-Al(6) bond length is 3.23 Å. In the eighth Mg site, Mg(8) is bonded in a 12-coordinate geometry to one Mg(10), one Mg(3), one Mg(5), one Mg(6), one Mg(7), two equivalent Mg(11), one Tl(1), one Al(3), one Al(4), one Al(5), and one Al(6) atom. The Mg(8)-Mg(10) bond length is 3.15 Å. There is one shorter (3.16 Å) and one longer (3.17 Å) Mg(8)-Mg(11) bond length. The Mg(8)-Tl(1) bond length is 3.05 Å. The Mg(8)-Al(3) bond length is 3.16 Å. The Mg(8)-Al(4) bond length is 3.10 Å. The Mg(8)-Al(5) bond length is 3.17 Å. The Mg(8)-Al(6) bond length is 2.92 Å. In the ninth Mg site, Mg(9) is bonded in a 10-coordinate geometry to one Mg(10), one Mg(11), one Mg(4), one Mg(6), one Tl(1), one Al(1), one Al(3), one Al(4), one Al(5), and one Al(6) atom. The Mg(9)-Mg(10) bond length is 3.05 Å. The Mg(9)-Mg(11) bond length is 3.08 Å. The Mg(9)-Tl(1) bond length is 3.20 Å. The Mg(9)-Al(1) bond length is 3.20 Å. The Mg(9)-Al(3) bond length is 3.11 Å. The Mg(9)-Al(4) bond length is 3.21 Å. The Mg(9)-Al(5) bond length is 3.11 Å. The Mg(9)-Al(6) bond length is 3.12 Å. In the tenth Mg site, Mg(10) is bonded in a 12-coordinate geometry to one Mg(11), one Mg(2), one Mg(6), one Mg(8), one Mg(9), two equivalent Mg(7), one Al(2), one Al(3), one Al(4), and two equivalent Al(5) atoms. The Mg(10)-Mg(11) bond length is 3.15 Å. The Mg(10)-Al(2) bond length is 3.02 Å. The Mg(10)-Al(3) bond length is 3.20 Å. The Mg(10)-Al(4) bond length is 2.89 Å. There is one shorter (3.00 Å) and one longer (3.24 Å) Mg(10)-Al(5) bond length. In the eleventh Mg site, Mg(11) is bonded in a 12-coordinate geometry to one Mg(10), one Mg(5), one Mg(6), one Mg(7), one Mg(9), two equivalent Mg(8), one Al(2), one Al(3), one Al(4), and two equivalent Al(6) atoms. The Mg(11)-Al(2) bond length is 3.00 Å. The Mg(11)-Al(3) bond length is 2.93 Å. The Mg(11)-Al(4) bond length is 3.17 Å. There is one shorter (2.99 Å) and one longer (3.22 Å) Mg(11)-Al(6) bond length. Tl(1) is bonded in a 11-coordinate geometry to one Mg(4), one Mg(5), two equivalent Mg(6), two equivalent Mg(8), two equivalent Mg(9), one Al(1), and two equivalent Al(4) atoms. The Tl(1)-Al(1) bond length is 2.87 Å. Both Tl(1)-Al(4) bond lengths are 2.95 Å. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(4), two equivalent Mg(7), two equivalent Mg(9), one Tl(1), and two equivalent Al(3) atoms. Both Al(1)-Al(3) bond lengths are 2.73 Å. In the second Al site, Al(2) is bonded in a 11-coordinate geometry to one Mg(1), one Mg(10), one Mg(11), one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Al(2), one Al(5), and one Al(6) atom. The Al(2)-Al(2) bond length is 2.72 Å. The Al(2)-Al(5) bond length is 2.76 Å. The Al(2)-Al(6) bond length is 2.77 Å. In the third Al site, Al(3) is bonded in a 11-coordinate geometry to one Mg(10), one Mg(11), one Mg(3), one Mg(4), one Mg(5), one Mg(7), one Mg(8), one Mg(9), one Al(1), one Al(3), and one Al(5) atom. The Al(3)-Al(3) bond length is 2.79 Å. The Al(3)-Al(5) bond length is 2.71 Å. In the fourth Al site, Al(4) is bonded in a 11-coordinate geometry to one Mg(1), one Mg(10), one Mg(11), one Mg(2), one Mg(4), one Mg(7), one Mg(8), one Mg(9), one Tl(1), one Al(4), and one Al(6) atom. The Al(4)-Al(4) bond length is 2.81 Å. The Al(4)-Al(6) bond length is 2.70 Å. In the fifth Al site, Al(5) is bonded in a 11-coordinate geometry to one Mg(3), one Mg(4), one Mg(6), one Mg(7), one Mg(8), one Mg(9), two equivalent Mg(10), one Al(2), one Al(3), and one Al(6) atom. The Al(5)-Al(6) bond length is 2.78 Å. In the sixth Al site, Al(6) is bonded in a 11-coordinate geometry to one Mg(1), one Mg(4), one Mg(6), one Mg(7), one Mg(8), one Mg(9), two equivalent Mg(11), one Al(2), one Al(4), and one Al(5) atom.

[CIF] data_Mg17Al11Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.178 _cell_length_b 9.178 _cell_length_c 9.205 _cell_angle_alpha 70.569 _cell_angle_beta 70.569 _cell_angle_gamma 109.111 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg17Al11Tl _chemical_formula_sum 'Mg17 Al11 Tl1' _cell_volume 600.076 _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 0.995 0.995 0.345 1.0 Mg Mg1 1 0.602 0.602 0.715 1.0 Mg Mg2 1 0.341 0.341 0.664 1.0 Mg Mg3 1 0.004 0.004 0.998 1.0 Mg Mg4 1 0.305 0.305 0.287 1.0 Mg Mg5 1 0.686 0.391 0.998 1.0 Mg Mg6 1 0.001 0.684 0.605 1.0 Mg Mg7 1 0.599 0.279 0.404 1.0 Mg Mg8 1 0.008 0.659 0.994 1.0 Mg Mg9 1 0.713 0.318 0.683 1.0 Mg Mg10 1 0.398 0.998 0.317 1.0 Mg Mg11 1 0.998 0.398 0.317 1.0 Mg Mg12 1 0.318 0.713 0.683 1.0 Mg Mg13 1 0.659 0.008 0.994 1.0 Mg Mg14 1 0.279 0.599 0.404 1.0 Mg Mg15 1 0.684 0.001 0.605 1.0 Mg Mg16 1 0.391 0.686 0.998 1.0 Al Al17 1 0.827 0.827 0.798 1.0 Al Al18 1 0.366 0.185 0.001 1.0 Al Al19 1 0.189 0.002 0.633 1.0 Al Al20 1 0.824 0.636 0.371 1.0 Al Al21 1 0.367 0.003 0.816 1.0 Al Al22 1 0.181 0.817 0.185 1.0 Al Al23 1 0.817 0.181 0.185 1.0 Al Al24 1 0.003 0.367 0.816 1.0 Al Al25 1 0.636 0.824 0.371 1.0 Al Al26 1 0.002 0.189 0.633 1.0 Al Al27 1 0.185 0.366 0.001 1.0 Tl Tl28 1 0.625 0.625 0.178 1.0 [/CIF]

UNiSe3

Pnma

orthorhombic

UNiSe3 crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Ni(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form corner-sharing NiSe6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent U(1) and two equivalent Ni(1) atoms to form distorted corner-sharing SeU2Ni2 trigonal pyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Ni(1) atoms.

UNiSe3 crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. There is one shorter (2.79 Å) and one longer (2.89 Å) U(1)-Se(1) bond length. There are a spread of U(1)-Se(2) bond distances ranging from 2.83-3.05 Å. Ni(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form corner-sharing NiSe6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. Both Ni(1)-Se(1) bond lengths are 2.42 Å. There are two shorter (2.49 Å) and two longer (2.67 Å) Ni(1)-Se(2) bond lengths. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent U(1) and two equivalent Ni(1) atoms to form distorted corner-sharing SeU2Ni2 trigonal pyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Ni(1) atoms.

[CIF] data_UNiSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.255 _cell_length_b 7.387 _cell_length_c 8.840 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UNiSe3 _chemical_formula_sum 'U4 Ni4 Se12' _cell_volume 408.489 _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 U U0 1 0.434 0.869 0.250 1.0 U U1 1 0.066 0.369 0.250 1.0 U U2 1 0.566 0.131 0.750 1.0 U U3 1 0.934 0.631 0.750 1.0 Ni Ni4 1 0.500 0.500 0.000 1.0 Ni Ni5 1 0.000 0.000 0.500 1.0 Ni Ni6 1 0.500 0.500 0.500 1.0 Ni Ni7 1 0.000 0.000 0.000 1.0 Se Se8 1 0.649 0.538 0.250 1.0 Se Se9 1 0.851 0.038 0.250 1.0 Se Se10 1 0.351 0.462 0.750 1.0 Se Se11 1 0.149 0.962 0.750 1.0 Se Se12 1 0.666 0.828 0.551 1.0 Se Se13 1 0.834 0.328 0.949 1.0 Se Se14 1 0.334 0.172 0.051 1.0 Se Se15 1 0.166 0.672 0.449 1.0 Se Se16 1 0.334 0.172 0.449 1.0 Se Se17 1 0.166 0.672 0.051 1.0 Se Se18 1 0.666 0.828 0.949 1.0 Se Se19 1 0.834 0.328 0.551 1.0 [/CIF]

Sm6Mn(SiS7)2

P3

trigonal

Sm6Mn(SiS7)2 crystallizes in the trigonal P3 space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one S(1), one S(6), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one S(2), one S(5), two equivalent S(3), two equivalent S(4), and two equivalent S(6) atoms. Mn(1) is bonded in an octahedral geometry to three equivalent S(3) and three equivalent S(4) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(5) atoms. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one S(2) and three equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Sm(1) and one Si(1) atom to form distorted corner-sharing SSm3Si tetrahedra. In the second S site, S(2) is bonded to three equivalent Sm(2) and one Si(2) atom to form distorted corner-sharing SSm3Si tetrahedra. In the third S site, S(3) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one Mn(1) atom to form distorted SSm4Mn trigonal bipyramids that share corners with two equivalent S(1)Sm3Si tetrahedra, corners with two equivalent S(2)Sm3Si tetrahedra, a cornercorner with one S(4)Sm4Mn trigonal bipyramid, corners with two equivalent S(3)Sm4Mn trigonal bipyramids, edges with two equivalent S(3)Sm4Mn trigonal bipyramids, edges with two equivalent S(4)Sm4Mn trigonal bipyramids, and faces with two equivalent S(4)Sm4Mn trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one Mn(1) atom to form distorted SSm4Mn trigonal bipyramids that share corners with two equivalent S(1)Sm3Si tetrahedra, corners with two equivalent S(2)Sm3Si tetrahedra, a cornercorner with one S(3)Sm4Mn trigonal bipyramid, corners with two equivalent S(4)Sm4Mn trigonal bipyramids, edges with two equivalent S(3)Sm4Mn trigonal bipyramids, edges with two equivalent S(4)Sm4Mn trigonal bipyramids, and faces with two equivalent S(3)Sm4Mn trigonal bipyramids. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Sm(2), two equivalent Sm(1), and one Si(1) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Sm(1), two equivalent Sm(2), and one Si(2) atom.

Sm6Mn(SiS7)2 crystallizes in the trigonal P3 space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one S(1), one S(6), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. The Sm(1)-S(1) bond length is 3.02 Å. The Sm(1)-S(6) bond length is 2.99 Å. There is one shorter (2.89 Å) and one longer (3.12 Å) Sm(1)-S(3) bond length. There is one shorter (2.81 Å) and one longer (2.83 Å) Sm(1)-S(4) bond length. There is one shorter (2.86 Å) and one longer (2.94 Å) Sm(1)-S(5) bond length. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one S(2), one S(5), two equivalent S(3), two equivalent S(4), and two equivalent S(6) atoms. The Sm(2)-S(2) bond length is 3.03 Å. The Sm(2)-S(5) bond length is 2.99 Å. Both Sm(2)-S(3) bond lengths are 2.81 Å. There is one shorter (2.96 Å) and one longer (3.04 Å) Sm(2)-S(4) bond length. There is one shorter (2.86 Å) and one longer (2.95 Å) Sm(2)-S(6) bond length. Mn(1) is bonded in an octahedral geometry to three equivalent S(3) and three equivalent S(4) atoms. All Mn(1)-S(3) bond lengths are 2.59 Å. All Mn(1)-S(4) bond lengths are 2.60 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(5) atoms. The Si(1)-S(1) bond length is 2.10 Å. All Si(1)-S(5) bond lengths are 2.14 Å. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one S(2) and three equivalent S(6) atoms. The Si(2)-S(2) bond length is 2.10 Å. All Si(2)-S(6) bond lengths are 2.15 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Sm(1) and one Si(1) atom to form distorted corner-sharing SSm3Si tetrahedra. In the second S site, S(2) is bonded to three equivalent Sm(2) and one Si(2) atom to form distorted corner-sharing SSm3Si tetrahedra. In the third S site, S(3) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one Mn(1) atom to form distorted SSm4Mn trigonal bipyramids that share corners with two equivalent S(1)Sm3Si tetrahedra, corners with two equivalent S(2)Sm3Si tetrahedra, a cornercorner with one S(4)Sm4Mn trigonal bipyramid, corners with two equivalent S(3)Sm4Mn trigonal bipyramids, edges with two equivalent S(3)Sm4Mn trigonal bipyramids, edges with two equivalent S(4)Sm4Mn trigonal bipyramids, and faces with two equivalent S(4)Sm4Mn trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one Mn(1) atom to form distorted SSm4Mn trigonal bipyramids that share corners with two equivalent S(1)Sm3Si tetrahedra, corners with two equivalent S(2)Sm3Si tetrahedra, a cornercorner with one S(3)Sm4Mn trigonal bipyramid, corners with two equivalent S(4)Sm4Mn trigonal bipyramids, edges with two equivalent S(3)Sm4Mn trigonal bipyramids, edges with two equivalent S(4)Sm4Mn trigonal bipyramids, and faces with two equivalent S(3)Sm4Mn trigonal bipyramids. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Sm(2), two equivalent Sm(1), and one Si(1) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Sm(1), two equivalent Sm(2), and one Si(2) atom.

[CIF] data_Sm6Mn(SiS7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.109 _cell_length_b 10.109 _cell_length_c 5.683 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm6Mn(SiS7)2 _chemical_formula_sum 'Sm6 Mn1 Si2 S14' _cell_volume 502.930 _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 Sm Sm0 1 0.123 0.766 0.250 1.0 Sm Sm1 1 0.234 0.357 0.250 1.0 Sm Sm2 1 0.643 0.877 0.250 1.0 Sm Sm3 1 0.876 0.232 0.751 1.0 Sm Sm4 1 0.768 0.644 0.751 1.0 Sm Sm5 1 0.356 0.124 0.751 1.0 Mn Mn6 1 0.000 0.000 0.487 1.0 Si Si7 1 0.333 0.667 0.835 1.0 Si Si8 1 0.667 0.333 0.338 1.0 S S9 1 0.333 0.667 0.466 1.0 S S10 1 0.667 0.333 0.968 1.0 S S11 1 0.086 0.839 0.729 1.0 S S12 1 0.161 0.247 0.729 1.0 S S13 1 0.753 0.914 0.729 1.0 S S14 1 0.916 0.163 0.244 1.0 S S15 1 0.837 0.753 0.244 1.0 S S16 1 0.247 0.084 0.244 1.0 S S17 1 0.410 0.889 0.982 1.0 S S18 1 0.111 0.521 0.982 1.0 S S19 1 0.479 0.590 0.982 1.0 S S20 1 0.589 0.111 0.484 1.0 S S21 1 0.889 0.478 0.484 1.0 S S22 1 0.522 0.411 0.484 1.0 [/CIF]

CaZn3

Pm-3m

cubic

CaZn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Ca(1) is bonded to twelve equivalent Zn(1) atoms to form a mixture of corner and face-sharing CaZn12 cuboctahedra. Zn(1) is bonded in a distorted square co-planar geometry to four equivalent Ca(1) atoms.

CaZn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Ca(1) is bonded to twelve equivalent Zn(1) atoms to form a mixture of corner and face-sharing CaZn12 cuboctahedra. All Ca(1)-Zn(1) bond lengths are 3.07 Å. Zn(1) is bonded in a distorted square co-planar geometry to four equivalent Ca(1) atoms.

[CIF] data_CaZn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.335 _cell_length_b 4.335 _cell_length_c 4.335 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZn3 _chemical_formula_sum 'Ca1 Zn3' _cell_volume 81.455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.000 0.000 0.000 1.0 Zn Zn1 1 0.500 0.500 0.000 1.0 Zn Zn2 1 0.500 0.000 0.500 1.0 Zn Zn3 1 0.000 0.500 0.500 1.0 [/CIF]

Sr2CrO4

I4/mmm

tetragonal

Sr2CrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Cr(1) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(2)Sr4Cr2 octahedra, corners with twelve equivalent O(1)Sr5Cr octahedra, edges with two equivalent O(2)Sr4Cr2 octahedra, faces with four equivalent O(2)Sr4Cr2 octahedra, and faces with four equivalent O(1)Sr5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the second O site, O(1) is bonded to five equivalent Sr(1) and one Cr(1) atom to form OSr5Cr octahedra that share corners with five equivalent O(1)Sr5Cr octahedra, corners with twelve equivalent O(2)Sr4Cr2 octahedra, edges with eight equivalent O(1)Sr5Cr octahedra, and faces with four equivalent O(2)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°.

Sr2CrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. All Sr(1)-O(2) bond lengths are 2.64 Å. There is one shorter (2.49 Å) and four longer (2.67 Å) Sr(1)-O(1) bond lengths. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra are not tilted. Both Cr(1)-O(1) bond lengths are 1.97 Å. All Cr(1)-O(2) bond lengths are 1.89 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Cr(1) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(2)Sr4Cr2 octahedra, corners with twelve equivalent O(1)Sr5Cr octahedra, edges with two equivalent O(2)Sr4Cr2 octahedra, faces with four equivalent O(2)Sr4Cr2 octahedra, and faces with four equivalent O(1)Sr5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the second O site, O(1) is bonded to five equivalent Sr(1) and one Cr(1) atom to form OSr5Cr octahedra that share corners with five equivalent O(1)Sr5Cr octahedra, corners with twelve equivalent O(2)Sr4Cr2 octahedra, edges with eight equivalent O(1)Sr5Cr octahedra, and faces with four equivalent O(2)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°.

[CIF] data_Sr2CrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.772 _cell_length_b 3.772 _cell_length_c 6.856 _cell_angle_alpha 105.970 _cell_angle_beta 105.970 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CrO4 _chemical_formula_sum 'Sr2 Cr1 O4' _cell_volume 89.881 _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 0.646 0.646 0.292 1.0 Sr Sr1 1 0.354 0.354 0.708 1.0 Cr Cr2 1 0.000 1.000 1.000 1.0 O O3 1 0.843 0.843 0.687 1.0 O O4 1 0.157 0.157 0.313 1.0 O O5 1 1.000 0.500 1.000 1.0 O O6 1 0.500 0.000 0.000 1.0 [/CIF]

Ca3Ir4Sn13

Pm-3n

cubic

Ca3Ir4Sn13 crystallizes in the cubic Pm-3n space group. Ca(1) is bonded in a 16-coordinate geometry to four equivalent Ir(1) and twelve equivalent Sn(2) atoms. Ir(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1) and six equivalent Sn(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(2) is bonded in a 2-coordinate geometry to three equivalent Ca(1), two equivalent Ir(1), and one Sn(1) atom. In the second Sn site, Sn(1) is bonded in a cuboctahedral geometry to twelve equivalent Sn(2) atoms.

Ca3Ir4Sn13 crystallizes in the cubic Pm-3n space group. Ca(1) is bonded in a 16-coordinate geometry to four equivalent Ir(1) and twelve equivalent Sn(2) atoms. All Ca(1)-Ir(1) bond lengths are 3.46 Å. There are four shorter (3.44 Å) and eight longer (3.45 Å) Ca(1)-Sn(2) bond lengths. Ir(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1) and six equivalent Sn(2) atoms. All Ir(1)-Sn(2) bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(2) is bonded in a 2-coordinate geometry to three equivalent Ca(1), two equivalent Ir(1), and one Sn(1) atom. The Sn(2)-Sn(1) bond length is 3.32 Å. In the second Sn site, Sn(1) is bonded in a cuboctahedral geometry to twelve equivalent Sn(2) atoms.

[CIF] data_Ca3Sn13Ir4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.773 _cell_length_b 9.773 _cell_length_c 9.773 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Sn13Ir4 _chemical_formula_sum 'Ca6 Sn26 Ir8' _cell_volume 933.446 _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 1.000 0.750 1.0 Ca Ca1 1 0.000 0.250 0.500 1.0 Ca Ca2 1 0.750 0.500 0.000 1.0 Ca Ca3 1 0.500 0.000 0.250 1.0 Ca Ca4 1 0.000 0.750 0.500 1.0 Ca Ca5 1 0.250 0.500 0.000 1.0 Sn Sn6 1 0.500 0.500 0.500 1.0 Sn Sn7 1 0.000 1.000 0.000 1.0 Sn Sn8 1 0.652 0.197 0.500 1.0 Sn Sn9 1 0.803 0.500 0.652 1.0 Sn Sn10 1 0.500 0.348 0.803 1.0 Sn Sn11 1 0.348 0.803 0.500 1.0 Sn Sn12 1 0.197 0.500 0.348 1.0 Sn Sn13 1 0.500 0.652 0.197 1.0 Sn Sn14 1 0.652 0.803 0.500 1.0 Sn Sn15 1 0.803 0.500 0.348 1.0 Sn Sn16 1 0.348 0.197 0.500 1.0 Sn Sn17 1 0.197 0.500 0.652 1.0 Sn Sn18 1 0.500 0.652 0.803 1.0 Sn Sn19 1 0.500 0.348 0.197 1.0 Sn Sn20 1 0.152 1.000 0.697 1.0 Sn Sn21 1 0.303 0.152 0.000 1.0 Sn Sn22 1 0.000 0.303 0.848 1.0 Sn Sn23 1 0.848 0.000 0.303 1.0 Sn Sn24 1 0.697 0.848 0.000 1.0 Sn Sn25 1 0.000 0.697 0.152 1.0 Sn Sn26 1 0.152 1.000 0.303 1.0 Sn Sn27 1 0.303 0.848 0.000 1.0 Sn Sn28 1 0.848 0.000 0.697 1.0 Sn Sn29 1 0.697 0.152 0.000 1.0 Sn Sn30 1 0.000 0.303 0.152 1.0 Sn Sn31 1 0.000 0.697 0.848 1.0 Ir Ir32 1 0.750 0.250 0.750 1.0 Ir Ir33 1 0.250 0.750 0.250 1.0 Ir Ir34 1 0.750 0.750 0.250 1.0 Ir Ir35 1 0.250 0.250 0.750 1.0 Ir Ir36 1 0.250 0.750 0.750 1.0 Ir Ir37 1 0.750 0.250 0.250 1.0 Ir Ir38 1 0.250 0.250 0.250 1.0 Ir Ir39 1 0.750 0.750 0.750 1.0 [/CIF]

YbAgBi

P6_3mc

hexagonal

YbAgBi crystallizes in the hexagonal P6_3mc space group. Yb(1) is bonded in a 6-coordinate geometry to six equivalent Ag(1) and six equivalent Bi(1) atoms. Ag(1) is bonded in a 10-coordinate geometry to six equivalent Yb(1) and four equivalent Bi(1) atoms. Bi(1) is bonded in a 10-coordinate geometry to six equivalent Yb(1) and four equivalent Ag(1) atoms.

YbAgBi crystallizes in the hexagonal P6_3mc space group. Yb(1) is bonded in a 6-coordinate geometry to six equivalent Ag(1) and six equivalent Bi(1) atoms. There are three shorter (3.08 Å) and three longer (3.75 Å) Yb(1)-Ag(1) bond lengths. There are three shorter (3.25 Å) and three longer (3.53 Å) Yb(1)-Bi(1) bond lengths. Ag(1) is bonded in a 10-coordinate geometry to six equivalent Yb(1) and four equivalent Bi(1) atoms. There are three shorter (2.89 Å) and one longer (3.05 Å) Ag(1)-Bi(1) bond length. Bi(1) is bonded in a 10-coordinate geometry to six equivalent Yb(1) and four equivalent Ag(1) atoms.

[CIF] data_YbAgBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.800 _cell_length_b 4.800 _cell_length_c 7.753 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbAgBi _chemical_formula_sum 'Yb2 Ag2 Bi2' _cell_volume 154.688 _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 0.000 0.000 0.253 1.0 Yb Yb1 1 0.000 0.000 0.753 1.0 Ag Ag2 1 0.333 0.667 0.428 1.0 Ag Ag3 1 0.667 0.333 0.928 1.0 Bi Bi4 1 0.333 0.667 0.035 1.0 Bi Bi5 1 0.667 0.333 0.535 1.0 [/CIF]

MgCr4(CuO4)3

R-3

trigonal

MgCr4(CuO4)3 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form MgO12 cuboctahedra that share faces with two equivalent Cr(2)O6 octahedra and faces with six equivalent Cr(1)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the second Cr site, Cr(2) 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 Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. Cu(1) 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 in a 3-coordinate geometry to one Mg(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Cr(1), and one Cu(1) atom.

MgCr4(CuO4)3 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form MgO12 cuboctahedra that share faces with two equivalent Cr(2)O6 octahedra and faces with six equivalent Cr(1)O6 octahedra. All Mg(1)-O(1) bond lengths are 2.58 Å. All Mg(1)-O(2) bond lengths are 2.58 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. Both Cr(1)-O(1) bond lengths are 1.97 Å. There are two shorter (1.97 Å) and two longer (1.98 Å) Cr(1)-O(2) bond lengths. In the second Cr site, Cr(2) 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 Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Cr(2)-O(1) bond lengths are 1.98 Å. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.87 Å. Both Cu(1)-O(2) bond lengths are 1.87 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Cr(1), and one Cu(1) atom.

[CIF] data_MgCr4(CuO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.344 _cell_length_b 6.355 _cell_length_c 6.355 _cell_angle_alpha 109.504 _cell_angle_beta 109.433 _cell_angle_gamma 109.435 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCr4(CuO4)3 _chemical_formula_sum 'Mg1 Cr4 Cu3 O12' _cell_volume 197.310 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.000 0.000 1.0 Cr Cr1 1 1.000 0.000 0.500 1.0 Cr Cr2 1 1.000 0.500 1.000 1.0 Cr Cr3 1 0.500 0.500 0.500 1.0 Cr Cr4 1 0.500 1.000 1.000 1.0 Cu Cu5 1 0.500 0.500 0.000 1.0 Cu Cu6 1 0.000 0.500 0.500 1.0 Cu Cu7 1 0.500 1.000 0.500 1.0 O O8 1 0.832 0.309 0.140 1.0 O O9 1 0.168 0.691 0.860 1.0 O O10 1 0.831 0.691 0.522 1.0 O O11 1 0.309 0.478 0.169 1.0 O O12 1 0.477 0.169 0.309 1.0 O O13 1 0.140 0.831 0.309 1.0 O O14 1 0.692 0.860 0.169 1.0 O O15 1 0.523 0.831 0.691 1.0 O O16 1 0.169 0.309 0.478 1.0 O O17 1 0.691 0.522 0.831 1.0 O O18 1 0.860 0.169 0.691 1.0 O O19 1 0.308 0.140 0.831 1.0 [/CIF]

RbMg6Bi

Amm2

orthorhombic

RbMg6Bi crystallizes in the orthorhombic Amm2 space group. Rb(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Bi(1) atoms to form RbMg10Bi2 cuboctahedra that share corners with four equivalent Bi(1)Rb2Mg10 cuboctahedra, corners with six equivalent Rb(1)Mg10Bi2 cuboctahedra, corners with eight equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra, edges with two equivalent Bi(1)Rb2Mg10 cuboctahedra, edges with four equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra, faces with two equivalent Rb(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Rb2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Rb(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Bi(1) atoms to form distorted MgRb2Mg8Bi2 cuboctahedra that share corners with four equivalent Rb(1)Mg10Bi2 cuboctahedra, corners with four equivalent Bi(1)Rb2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra, edges with two equivalent Rb(1)Mg10Bi2 cuboctahedra, edges with two equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra, edges with two equivalent Bi(1)Rb2Mg10 cuboctahedra, faces with two equivalent Rb(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Rb2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Rb(1), one Mg(3), two equivalent Mg(1), and two equivalent Bi(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Rb(1), two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Bi(1) atoms. Bi(1) is bonded to two equivalent Rb(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted BiRb2Mg10 cuboctahedra that share corners with four equivalent Rb(1)Mg10Bi2 cuboctahedra, corners with six equivalent Bi(1)Rb2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra, edges with two equivalent Rb(1)Mg10Bi2 cuboctahedra, edges with four equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra, faces with two equivalent Rb(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Rb2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra.

RbMg6Bi crystallizes in the orthorhombic Amm2 space group. Rb(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Bi(1) atoms to form RbMg10Bi2 cuboctahedra that share corners with four equivalent Bi(1)Rb2Mg10 cuboctahedra, corners with six equivalent Rb(1)Mg10Bi2 cuboctahedra, corners with eight equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra, edges with two equivalent Bi(1)Rb2Mg10 cuboctahedra, edges with four equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra, faces with two equivalent Rb(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Rb2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra. Both Rb(1)-Mg(3) bond lengths are 3.48 Å. There are two shorter (3.51 Å) and two longer (3.56 Å) Rb(1)-Mg(1) bond lengths. All Rb(1)-Mg(2) bond lengths are 3.42 Å. Both Rb(1)-Bi(1) bond lengths are 3.42 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Rb(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Bi(1) atoms to form distorted MgRb2Mg8Bi2 cuboctahedra that share corners with four equivalent Rb(1)Mg10Bi2 cuboctahedra, corners with four equivalent Bi(1)Rb2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra, edges with two equivalent Rb(1)Mg10Bi2 cuboctahedra, edges with two equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra, edges with two equivalent Bi(1)Rb2Mg10 cuboctahedra, faces with two equivalent Rb(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Rb2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra. There is one shorter (3.35 Å) and one longer (3.49 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.32 Å. Both Mg(1)-Mg(3) bond lengths are 3.27 Å. Both Mg(1)-Mg(4) bond lengths are 3.34 Å. There is one shorter (3.47 Å) and one longer (3.59 Å) Mg(1)-Bi(1) bond length. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Rb(1), one Mg(3), two equivalent Mg(1), and two equivalent Bi(1) atoms. The Mg(2)-Mg(3) bond length is 3.26 Å. Both Mg(2)-Bi(1) bond lengths are 3.31 Å. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Rb(1), two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(1) atoms. Both Mg(3)-Mg(4) bond lengths are 3.42 Å. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Bi(1) atoms. Both Mg(4)-Bi(1) bond lengths are 3.45 Å. Bi(1) is bonded to two equivalent Rb(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted BiRb2Mg10 cuboctahedra that share corners with four equivalent Rb(1)Mg10Bi2 cuboctahedra, corners with six equivalent Bi(1)Rb2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra, edges with two equivalent Rb(1)Mg10Bi2 cuboctahedra, edges with four equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra, faces with two equivalent Rb(1)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Rb2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Rb2Mg8Bi2 cuboctahedra.

[CIF] data_RbMg6Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.354 _cell_length_b 6.841 _cell_length_c 7.063 _cell_angle_alpha 118.969 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMg6Bi _chemical_formula_sum 'Rb1 Mg6 Bi1' _cell_volume 226.305 _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 Bi Bi0 1 0.500 0.663 0.326 1.0 Mg Mg1 1 0.500 0.661 0.833 1.0 Mg Mg2 1 0.500 0.172 0.833 1.0 Mg Mg3 1 1.000 0.812 0.152 1.0 Mg Mg4 1 0.000 0.340 0.152 1.0 Mg Mg5 1 0.000 0.347 0.694 1.0 Mg Mg6 1 0.000 0.838 0.677 1.0 Rb Rb7 1 0.500 0.167 0.334 1.0 [/CIF]

MoZn2SeO7

P2_1

monoclinic

MoZn2SeO7 crystallizes in the monoclinic P2_1 space group. Mo(1) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form MoO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and a cornercorner with one Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-60°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form distorted ZnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and a cornercorner with one Mo(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-68°. In the second Zn site, Zn(2) 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 distorted ZnO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra and corners with three equivalent Zn(1)O4 tetrahedra. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(4) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one Zn(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(2), and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one Zn(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(1) and one Zn(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Zn(1) atom.

MoZn2SeO7 crystallizes in the monoclinic P2_1 space group. Mo(1) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form MoO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and a cornercorner with one Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-60°. The Mo(1)-O(3) bond length is 1.82 Å. The Mo(1)-O(5) bond length is 1.80 Å. The Mo(1)-O(6) bond length is 1.79 Å. The Mo(1)-O(7) bond length is 1.79 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form distorted ZnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and a cornercorner with one Mo(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-68°. The Zn(1)-O(1) bond length is 1.99 Å. The Zn(1)-O(2) bond length is 2.03 Å. The Zn(1)-O(4) bond length is 2.00 Å. The Zn(1)-O(7) bond length is 1.99 Å. In the second Zn site, Zn(2) 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 distorted ZnO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra and corners with three equivalent Zn(1)O4 tetrahedra. The Zn(2)-O(1) bond length is 2.27 Å. The Zn(2)-O(2) bond length is 2.20 Å. The Zn(2)-O(3) bond length is 2.11 Å. The Zn(2)-O(4) bond length is 2.24 Å. The Zn(2)-O(5) bond length is 2.00 Å. The Zn(2)-O(6) bond length is 2.05 Å. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(4) atom. The Se(1)-O(1) bond length is 1.75 Å. The Se(1)-O(2) bond length is 1.74 Å. The Se(1)-O(4) bond length is 1.75 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one Zn(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(2), and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one Zn(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(1) and one Zn(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Zn(1) atom.

[CIF] data_Zn2MoSeO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.490 _cell_length_b 5.250 _cell_length_c 7.269 _cell_angle_alpha 81.520 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2MoSeO7 _chemical_formula_sum 'Zn4 Mo2 Se2 O14' _cell_volume 320.450 _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 0.457 0.937 0.509 1.0 Zn Zn1 1 0.957 0.063 0.491 1.0 Zn Zn2 1 0.636 0.534 0.226 1.0 Zn Zn3 1 0.136 0.466 0.774 1.0 Mo Mo4 1 0.469 0.074 0.985 1.0 Mo Mo5 1 0.969 0.926 0.015 1.0 Se Se6 1 0.759 0.542 0.618 1.0 Se Se7 1 0.259 0.458 0.382 1.0 O O8 1 0.939 0.705 0.624 1.0 O O9 1 0.439 0.295 0.376 1.0 O O10 1 0.662 0.764 0.454 1.0 O O11 1 0.162 0.236 0.546 1.0 O O12 1 0.451 0.801 0.170 1.0 O O13 1 0.951 0.199 0.830 1.0 O O14 1 0.792 0.337 0.452 1.0 O O15 1 0.292 0.663 0.548 1.0 O O16 1 0.622 0.283 0.046 1.0 O O17 1 0.122 0.717 0.954 1.0 O O18 1 0.288 0.251 0.954 1.0 O O19 1 0.788 0.749 0.046 1.0 O O20 1 0.519 0.973 0.767 1.0 O O21 1 0.019 0.027 0.233 1.0 [/CIF]

CaBr

P-6m2

hexagonal

CaBr is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent Br(1) atoms. Br(1) is bonded to six equivalent Ca(1) atoms to form a mixture of distorted corner, edge, and face-sharing BrCa6 pentagonal pyramids.

CaBr is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent Br(1) atoms. All Ca(1)-Br(1) bond lengths are 3.13 Å. Br(1) is bonded to six equivalent Ca(1) atoms to form a mixture of distorted corner, edge, and face-sharing BrCa6 pentagonal pyramids.

[CIF] data_CaBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.917 _cell_length_b 3.917 _cell_length_c 4.341 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBr _chemical_formula_sum 'Ca1 Br1' _cell_volume 57.681 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.000 0.000 0.000 1.0 Br Br1 1 0.333 0.667 0.500 1.0 [/CIF]

Li6CoOF6

C2/m

monoclinic

Li6CoOF6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share a cornercorner with one Li(6)F6 octahedra, corners with five equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Li site, Li(2) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share a cornercorner with one Li(5)F6 octahedra, corners with five equivalent Li(1)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third Li site, Li(3) is bonded to one F(2), one F(5), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share a cornercorner with one Li(6)F6 octahedra, a cornercorner with one Co(1)O4F2 octahedra, corners with four equivalent Li(4)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Li site, Li(4) is bonded to one F(1), one F(6), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share a cornercorner with one Li(5)F6 octahedra, a cornercorner with one Co(2)O4F2 octahedra, corners with four equivalent Li(3)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth Li site, Li(5) is bonded to one F(3), two equivalent F(5), and three equivalent F(6) atoms to form LiF6 octahedra that share a cornercorner with one Li(4)F6 octahedra, a cornercorner with one Li(2)OF5 octahedra, corners with four equivalent Li(6)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with four equivalent Li(5)F6 octahedra, and edges with four equivalent Li(6)F6 octahedra. The corner-sharing octahedra are not tilted. In the sixth Li site, Li(6) is bonded to one F(4), two equivalent F(6), and three equivalent F(5) atoms to form LiF6 octahedra that share a cornercorner with one Li(3)F6 octahedra, a cornercorner with one Li(1)OF5 octahedra, corners with four equivalent Li(5)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with four equivalent Li(5)F6 octahedra, and edges with four equivalent Li(6)F6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Co(2)O4F2 octahedra, edges with two equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(2)O4F2 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Co site, Co(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with four equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(2)O4F2 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. O(1) is bonded to one Li(1), one Li(2), two equivalent Co(1), and two equivalent Co(2) atoms to form OLi2Co4 octahedra that share a cornercorner with one F(3)Li6 octahedra, a cornercorner with one F(4)Li6 octahedra, corners with four equivalent O(1)Li2Co4 octahedra, edges with four equivalent O(1)Li2Co4 octahedra, edges with four equivalent F(1)Li5Co octahedra, and edges with four equivalent F(2)Li5Co octahedra. The corner-sharing octahedra are not tilted. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(4), two equivalent Li(1), two equivalent Li(2), and one Co(2) atom to form FLi5Co octahedra that share a cornercorner with one F(1)Li5Co octahedra, a cornercorner with one F(6)Li6 octahedra, corners with four equivalent F(2)Li5Co octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, and edges with four equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second F site, F(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Co(1) atom to form FLi5Co octahedra that share a cornercorner with one F(2)Li5Co octahedra, a cornercorner with one F(5)Li6 octahedra, corners with four equivalent F(1)Li5Co octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, and edges with four equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third F site, F(3) is bonded to one Li(2), one Li(5), two equivalent Li(3), and two equivalent Li(4) atoms to form FLi6 octahedra that share a cornercorner with one O(1)Li2Co4 octahedra, a cornercorner with one F(6)Li6 octahedra, corners with four equivalent F(4)Li6 octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with two equivalent F(6)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth F site, F(4) is bonded to one Li(1), one Li(6), two equivalent Li(3), and two equivalent Li(4) atoms to form FLi6 octahedra that share a cornercorner with one O(1)Li2Co4 octahedra, a cornercorner with one F(5)Li6 octahedra, corners with four equivalent F(3)Li6 octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with two equivalent F(6)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth F site, F(5) is bonded to one Li(3), two equivalent Li(5), and three equivalent Li(6) atoms to form FLi6 octahedra that share a cornercorner with one F(2)Li5Co octahedra, a cornercorner with one F(4)Li6 octahedra, corners with four equivalent F(6)Li6 octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with four equivalent F(5)Li6 octahedra, and edges with four equivalent F(6)Li6 octahedra. The corner-sharing octahedra are not tilted. In the sixth F site, F(6) is bonded to one Li(4), two equivalent Li(6), and three equivalent Li(5) atoms to form FLi6 octahedra that share a cornercorner with one F(1)Li5Co octahedra, a cornercorner with one F(3)Li6 octahedra, corners with four equivalent F(5)Li6 octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with four equivalent F(5)Li6 octahedra, and edges with four equivalent F(6)Li6 octahedra. The corner-sharing octahedra are not tilted.

Li6CoOF6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share a cornercorner with one Li(6)F6 octahedra, corners with five equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Li(1)-O(1) bond length is 2.20 Å. The Li(1)-F(4) bond length is 2.08 Å. Both Li(1)-F(1) bond lengths are 2.06 Å. Both Li(1)-F(2) bond lengths are 2.06 Å. In the second Li site, Li(2) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share a cornercorner with one Li(5)F6 octahedra, corners with five equivalent Li(1)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Li(2)-O(1) bond length is 2.14 Å. The Li(2)-F(3) bond length is 2.08 Å. Both Li(2)-F(1) bond lengths are 2.05 Å. Both Li(2)-F(2) bond lengths are 2.05 Å. In the third Li site, Li(3) is bonded to one F(2), one F(5), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share a cornercorner with one Li(6)F6 octahedra, a cornercorner with one Co(1)O4F2 octahedra, corners with four equivalent Li(4)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Li(3)-F(2) bond length is 2.02 Å. The Li(3)-F(5) bond length is 2.03 Å. Both Li(3)-F(3) bond lengths are 2.05 Å. Both Li(3)-F(4) bond lengths are 2.05 Å. In the fourth Li site, Li(4) is bonded to one F(1), one F(6), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share a cornercorner with one Li(5)F6 octahedra, a cornercorner with one Co(2)O4F2 octahedra, corners with four equivalent Li(3)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Li(4)-F(1) bond length is 2.03 Å. The Li(4)-F(6) bond length is 2.03 Å. Both Li(4)-F(3) bond lengths are 2.05 Å. Both Li(4)-F(4) bond lengths are 2.05 Å. In the fifth Li site, Li(5) is bonded to one F(3), two equivalent F(5), and three equivalent F(6) atoms to form LiF6 octahedra that share a cornercorner with one Li(4)F6 octahedra, a cornercorner with one Li(2)OF5 octahedra, corners with four equivalent Li(6)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with four equivalent Li(5)F6 octahedra, and edges with four equivalent Li(6)F6 octahedra. The corner-sharing octahedra are not tilted. The Li(5)-F(3) bond length is 2.03 Å. Both Li(5)-F(5) bond lengths are 2.05 Å. There is one shorter (2.04 Å) and two longer (2.05 Å) Li(5)-F(6) bond lengths. In the sixth Li site, Li(6) is bonded to one F(4), two equivalent F(6), and three equivalent F(5) atoms to form LiF6 octahedra that share a cornercorner with one Li(3)F6 octahedra, a cornercorner with one Li(1)OF5 octahedra, corners with four equivalent Li(5)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with four equivalent Li(5)F6 octahedra, and edges with four equivalent Li(6)F6 octahedra. The corner-sharing octahedra are not tilted. The Li(6)-F(4) bond length is 2.04 Å. Both Li(6)-F(6) bond lengths are 2.05 Å. There is one shorter (2.04 Å) and two longer (2.05 Å) Li(6)-F(5) bond lengths. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Co(2)O4F2 octahedra, edges with two equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(2)O4F2 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. All Co(1)-O(1) bond lengths are 2.05 Å. Both Co(1)-F(2) bond lengths are 2.24 Å. In the second Co site, Co(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with four equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(2)O4F2 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. All Co(2)-O(1) bond lengths are 2.05 Å. Both Co(2)-F(1) bond lengths are 2.24 Å. O(1) is bonded to one Li(1), one Li(2), two equivalent Co(1), and two equivalent Co(2) atoms to form OLi2Co4 octahedra that share a cornercorner with one F(3)Li6 octahedra, a cornercorner with one F(4)Li6 octahedra, corners with four equivalent O(1)Li2Co4 octahedra, edges with four equivalent O(1)Li2Co4 octahedra, edges with four equivalent F(1)Li5Co octahedra, and edges with four equivalent F(2)Li5Co octahedra. The corner-sharing octahedra are not tilted. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(4), two equivalent Li(1), two equivalent Li(2), and one Co(2) atom to form FLi5Co octahedra that share a cornercorner with one F(1)Li5Co octahedra, a cornercorner with one F(6)Li6 octahedra, corners with four equivalent F(2)Li5Co octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, and edges with four equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second F site, F(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Co(1) atom to form FLi5Co octahedra that share a cornercorner with one F(2)Li5Co octahedra, a cornercorner with one F(5)Li6 octahedra, corners with four equivalent F(1)Li5Co octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, and edges with four equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third F site, F(3) is bonded to one Li(2), one Li(5), two equivalent Li(3), and two equivalent Li(4) atoms to form FLi6 octahedra that share a cornercorner with one O(1)Li2Co4 octahedra, a cornercorner with one F(6)Li6 octahedra, corners with four equivalent F(4)Li6 octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with two equivalent F(6)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth F site, F(4) is bonded to one Li(1), one Li(6), two equivalent Li(3), and two equivalent Li(4) atoms to form FLi6 octahedra that share a cornercorner with one O(1)Li2Co4 octahedra, a cornercorner with one F(5)Li6 octahedra, corners with four equivalent F(3)Li6 octahedra, edges with two equivalent F(1)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with two equivalent F(6)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth F site, F(5) is bonded to one Li(3), two equivalent Li(5), and three equivalent Li(6) atoms to form FLi6 octahedra that share a cornercorner with one F(2)Li5Co octahedra, a cornercorner with one F(4)Li6 octahedra, corners with four equivalent F(6)Li6 octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with four equivalent F(5)Li6 octahedra, and edges with four equivalent F(6)Li6 octahedra. The corner-sharing octahedra are not tilted. In the sixth F site, F(6) is bonded to one Li(4), two equivalent Li(6), and three equivalent Li(5) atoms to form FLi6 octahedra that share a cornercorner with one F(1)Li5Co octahedra, a cornercorner with one F(3)Li6 octahedra, corners with four equivalent F(5)Li6 octahedra, edges with two equivalent F(3)Li6 octahedra, edges with two equivalent F(4)Li6 octahedra, edges with four equivalent F(5)Li6 octahedra, and edges with four equivalent F(6)Li6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Li6CoOF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.904 _cell_length_b 2.904 _cell_length_c 14.761 _cell_angle_alpha 84.443 _cell_angle_beta 84.372 _cell_angle_gamma 90.068 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6CoOF6 _chemical_formula_sum 'Li6 Co1 O1 F6' _cell_volume 123.284 _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 Co Co0 1 0.571 0.571 0.857 1.0 F F1 1 0.494 0.494 0.010 1.0 F F2 1 0.649 0.649 0.704 1.0 F F3 1 0.217 0.217 0.566 1.0 F F4 1 0.926 0.926 0.148 1.0 F F5 1 0.787 0.787 0.427 1.0 F F6 1 0.356 0.356 0.288 1.0 Li Li7 1 0.997 0.997 0.006 1.0 Li Li8 1 0.146 0.146 0.708 1.0 Li Li9 1 0.717 0.717 0.565 1.0 Li Li10 1 0.426 0.426 0.149 1.0 Li Li11 1 0.287 0.287 0.427 1.0 Li Li12 1 0.856 0.856 0.287 1.0 O O13 1 0.071 0.071 0.857 1.0 [/CIF]

Li2Fe2(PO4)3

P-1

triclinic

Li2Fe2(PO4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(3), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(12), one O(5), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one P(1)O4 tetrahedra, and an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, a cornercorner with one Li(2)O5 trigonal bipyramid, and an edgeedge with one Li(2)O5 trigonal bipyramid. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-44°. In the second P site, P(2) is bonded to one O(11), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-49°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(12), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 14-45°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Fe(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(3) atom.

Li2Fe2(PO4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(3), and one O(9) atom. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(11) bond length is 2.12 Å. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(9) bond length is 2.22 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(12), one O(5), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one P(1)O4 tetrahedra, and an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-56°. The Li(2)-O(10) bond length is 2.19 Å. The Li(2)-O(11) bond length is 2.08 Å. The Li(2)-O(12) bond length is 2.16 Å. The Li(2)-O(5) bond length is 2.16 Å. The Li(2)-O(8) bond length is 2.16 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The Fe(1)-O(1) bond length is 2.13 Å. The Fe(1)-O(12) bond length is 2.04 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(5) bond length is 2.00 Å. The Fe(1)-O(6) bond length is 1.96 Å. The Fe(1)-O(9) bond length is 2.02 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, a cornercorner with one Li(2)O5 trigonal bipyramid, and an edgeedge with one Li(2)O5 trigonal bipyramid. The Fe(2)-O(10) bond length is 2.05 Å. The Fe(2)-O(11) bond length is 2.07 Å. The Fe(2)-O(3) bond length is 2.08 Å. The Fe(2)-O(4) bond length is 1.95 Å. The Fe(2)-O(7) bond length is 1.97 Å. The Fe(2)-O(8) bond length is 2.01 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-44°. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(11), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-49°. The P(2)-O(11) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(1), one O(10), one O(12), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 14-45°. The P(3)-O(1) bond length is 1.55 Å. The P(3)-O(10) bond length is 1.55 Å. The P(3)-O(12) bond length is 1.56 Å. The P(3)-O(4) bond length is 1.52 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Fe(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(3) atom.

[CIF] data_Li2Fe2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.536 _cell_length_b 8.546 _cell_length_c 8.786 _cell_angle_alpha 62.240 _cell_angle_beta 61.362 _cell_angle_gamma 60.495 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Fe2(PO4)3 _chemical_formula_sum 'Li4 Fe4 P6 O24' _cell_volume 466.933 _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 0.221 0.397 0.128 1.0 Li Li1 1 0.349 0.206 0.452 1.0 Li Li2 1 0.651 0.794 0.548 1.0 Li Li3 1 0.779 0.603 0.872 1.0 Fe Fe4 1 0.850 0.352 0.440 1.0 Fe Fe5 1 0.356 0.863 0.927 1.0 Fe Fe6 1 0.644 0.137 0.073 1.0 Fe Fe7 1 0.150 0.648 0.560 1.0 P P8 1 0.533 0.466 0.251 1.0 P P9 1 0.754 0.957 0.749 1.0 P P10 1 0.039 0.249 0.745 1.0 P P11 1 0.961 0.751 0.255 1.0 P P12 1 0.246 0.043 0.251 1.0 P P13 1 0.467 0.534 0.749 1.0 O O14 1 0.988 0.554 0.263 1.0 O O15 1 0.669 0.480 0.306 1.0 O O16 1 0.529 0.616 0.063 1.0 O O17 1 0.120 0.814 0.092 1.0 O O18 1 0.329 0.490 0.392 1.0 O O19 1 0.760 0.138 0.592 1.0 O O20 1 0.682 0.986 0.935 1.0 O O21 1 0.599 0.265 0.240 1.0 O O22 1 0.948 0.791 0.740 1.0 O O23 1 0.242 0.110 0.750 1.0 O O24 1 0.620 0.882 0.748 1.0 O O25 1 0.047 0.256 0.561 1.0 O O26 1 0.953 0.744 0.439 1.0 O O27 1 0.380 0.118 0.252 1.0 O O28 1 0.758 0.890 0.250 1.0 O O29 1 0.052 0.209 0.260 1.0 O O30 1 0.401 0.735 0.760 1.0 O O31 1 0.318 0.014 0.065 1.0 O O32 1 0.240 0.862 0.408 1.0 O O33 1 0.671 0.510 0.608 1.0 O O34 1 0.880 0.186 0.908 1.0 O O35 1 0.471 0.384 0.937 1.0 O O36 1 0.331 0.520 0.694 1.0 O O37 1 0.012 0.446 0.737 1.0 [/CIF]

ZrCoSi

Amm2

orthorhombic

ZrCoSi is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Co(1), four equivalent Co(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), two equivalent Co(2), three equivalent Co(1), one Si(1), two equivalent Si(3), and four equivalent Si(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), two equivalent Co(2), one Si(1), one Si(3), and two equivalent Si(2) atoms to form distorted CoZr6Co2Si4 cuboctahedra that share corners with two equivalent Si(3)Zr6Co2Si4 cuboctahedra, corners with two equivalent Si(1)Zr6Co6 cuboctahedra, corners with four equivalent Co(2)Zr6Co4Si2 cuboctahedra, corners with four equivalent Si(2)Zr6Co2Si4 cuboctahedra, edges with six equivalent Co(1)Zr6Co2Si4 cuboctahedra, faces with two equivalent Co(1)Zr6Co2Si4 cuboctahedra, faces with three equivalent Si(3)Zr6Co2Si4 cuboctahedra, faces with three equivalent Si(1)Zr6Co6 cuboctahedra, faces with six equivalent Co(2)Zr6Co4Si2 cuboctahedra, and faces with six equivalent Si(2)Zr6Co2Si4 cuboctahedra. In the second Co site, Co(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Co(1), two equivalent Co(2), and two equivalent Si(1) atoms to form CoZr6Co4Si2 cuboctahedra that share corners with four equivalent Co(1)Zr6Co2Si4 cuboctahedra, corners with four equivalent Co(2)Zr6Co4Si2 cuboctahedra, corners with four equivalent Si(3)Zr6Co2Si4 cuboctahedra, corners with six equivalent Si(2)Zr6Co2Si4 cuboctahedra, edges with two equivalent Co(2)Zr6Co4Si2 cuboctahedra, edges with four equivalent Si(2)Zr6Co2Si4 cuboctahedra, faces with two equivalent Si(2)Zr6Co2Si4 cuboctahedra, faces with two equivalent Si(3)Zr6Co2Si4 cuboctahedra, faces with four equivalent Co(2)Zr6Co4Si2 cuboctahedra, faces with four equivalent Si(1)Zr6Co6 cuboctahedra, and faces with six equivalent Co(1)Zr6Co2Si4 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Co(1), and four equivalent Co(2) atoms to form SiZr6Co6 cuboctahedra that share corners with two equivalent Si(3)Zr6Co2Si4 cuboctahedra, corners with four equivalent Co(1)Zr6Co2Si4 cuboctahedra, corners with four equivalent Si(1)Zr6Co6 cuboctahedra, corners with eight equivalent Si(2)Zr6Co2Si4 cuboctahedra, edges with two equivalent Si(1)Zr6Co6 cuboctahedra, edges with four equivalent Si(3)Zr6Co2Si4 cuboctahedra, faces with four equivalent Si(2)Zr6Co2Si4 cuboctahedra, faces with six equivalent Co(1)Zr6Co2Si4 cuboctahedra, and faces with eight equivalent Co(2)Zr6Co4Si2 cuboctahedra. In the second Si site, Si(2) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Co(1), two equivalent Si(2), and two equivalent Si(3) atoms to form distorted SiZr6Co2Si4 cuboctahedra that share corners with four equivalent Co(1)Zr6Co2Si4 cuboctahedra, corners with four equivalent Si(2)Zr6Co2Si4 cuboctahedra, corners with four equivalent Si(1)Zr6Co6 cuboctahedra, corners with six equivalent Co(2)Zr6Co4Si2 cuboctahedra, edges with two equivalent Si(2)Zr6Co2Si4 cuboctahedra, edges with four equivalent Co(2)Zr6Co4Si2 cuboctahedra, faces with two equivalent Co(2)Zr6Co4Si2 cuboctahedra, faces with two equivalent Si(1)Zr6Co6 cuboctahedra, faces with four equivalent Si(2)Zr6Co2Si4 cuboctahedra, faces with four equivalent Si(3)Zr6Co2Si4 cuboctahedra, and faces with six equivalent Co(1)Zr6Co2Si4 cuboctahedra. In the third Si site, Si(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Co(1), and four equivalent Si(2) atoms to form SiZr6Co2Si4 cuboctahedra that share corners with two equivalent Si(1)Zr6Co6 cuboctahedra, corners with four equivalent Co(1)Zr6Co2Si4 cuboctahedra, corners with four equivalent Si(3)Zr6Co2Si4 cuboctahedra, corners with eight equivalent Co(2)Zr6Co4Si2 cuboctahedra, edges with two equivalent Si(3)Zr6Co2Si4 cuboctahedra, edges with four equivalent Si(1)Zr6Co6 cuboctahedra, faces with four equivalent Co(2)Zr6Co4Si2 cuboctahedra, faces with six equivalent Co(1)Zr6Co2Si4 cuboctahedra, and faces with eight equivalent Si(2)Zr6Co2Si4 cuboctahedra.

ZrCoSi is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Co(1), four equivalent Co(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. The Zr(1)-Zr(1) bond length is 2.86 Å. There is one shorter (2.97 Å) and two longer (3.08 Å) Zr(1)-Zr(2) bond lengths. There are two shorter (2.96 Å) and one longer (3.03 Å) Zr(1)-Co(1) bond length. There are two shorter (2.82 Å) and two longer (2.93 Å) Zr(1)-Co(2) bond lengths. The Zr(1)-Si(3) bond length is 2.91 Å. Both Zr(1)-Si(1) bond lengths are 2.92 Å. Both Zr(1)-Si(2) bond lengths are 2.90 Å. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), two equivalent Co(2), three equivalent Co(1), one Si(1), two equivalent Si(3), and four equivalent Si(2) atoms. Both Zr(2)-Co(2) bond lengths are 2.76 Å. There is one shorter (2.82 Å) and two longer (2.95 Å) Zr(2)-Co(1) bond lengths. The Zr(2)-Si(1) bond length is 2.85 Å. Both Zr(2)-Si(3) bond lengths are 3.01 Å. There are two shorter (2.94 Å) and two longer (2.98 Å) Zr(2)-Si(2) bond lengths. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), two equivalent Co(2), one Si(1), one Si(3), and two equivalent Si(2) atoms to form distorted CoZr6Co2Si4 cuboctahedra that share corners with two equivalent Si(3)Zr6Co2Si4 cuboctahedra, corners with two equivalent Si(1)Zr6Co6 cuboctahedra, corners with four equivalent Co(2)Zr6Co4Si2 cuboctahedra, corners with four equivalent Si(2)Zr6Co2Si4 cuboctahedra, edges with six equivalent Co(1)Zr6Co2Si4 cuboctahedra, faces with two equivalent Co(1)Zr6Co2Si4 cuboctahedra, faces with three equivalent Si(3)Zr6Co2Si4 cuboctahedra, faces with three equivalent Si(1)Zr6Co6 cuboctahedra, faces with six equivalent Co(2)Zr6Co4Si2 cuboctahedra, and faces with six equivalent Si(2)Zr6Co2Si4 cuboctahedra. Both Co(1)-Co(2) bond lengths are 2.62 Å. The Co(1)-Si(1) bond length is 2.45 Å. The Co(1)-Si(3) bond length is 2.37 Å. Both Co(1)-Si(2) bond lengths are 2.34 Å. In the second Co site, Co(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Co(1), two equivalent Co(2), and two equivalent Si(1) atoms to form CoZr6Co4Si2 cuboctahedra that share corners with four equivalent Co(1)Zr6Co2Si4 cuboctahedra, corners with four equivalent Co(2)Zr6Co4Si2 cuboctahedra, corners with four equivalent Si(3)Zr6Co2Si4 cuboctahedra, corners with six equivalent Si(2)Zr6Co2Si4 cuboctahedra, edges with two equivalent Co(2)Zr6Co4Si2 cuboctahedra, edges with four equivalent Si(2)Zr6Co2Si4 cuboctahedra, faces with two equivalent Si(2)Zr6Co2Si4 cuboctahedra, faces with two equivalent Si(3)Zr6Co2Si4 cuboctahedra, faces with four equivalent Co(2)Zr6Co4Si2 cuboctahedra, faces with four equivalent Si(1)Zr6Co6 cuboctahedra, and faces with six equivalent Co(1)Zr6Co2Si4 cuboctahedra. There is one shorter (2.52 Å) and one longer (2.57 Å) Co(2)-Co(2) bond length. There is one shorter (2.44 Å) and one longer (2.54 Å) Co(2)-Si(1) bond length. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Co(1), and four equivalent Co(2) atoms to form SiZr6Co6 cuboctahedra that share corners with two equivalent Si(3)Zr6Co2Si4 cuboctahedra, corners with four equivalent Co(1)Zr6Co2Si4 cuboctahedra, corners with four equivalent Si(1)Zr6Co6 cuboctahedra, corners with eight equivalent Si(2)Zr6Co2Si4 cuboctahedra, edges with two equivalent Si(1)Zr6Co6 cuboctahedra, edges with four equivalent Si(3)Zr6Co2Si4 cuboctahedra, faces with four equivalent Si(2)Zr6Co2Si4 cuboctahedra, faces with six equivalent Co(1)Zr6Co2Si4 cuboctahedra, and faces with eight equivalent Co(2)Zr6Co4Si2 cuboctahedra. In the second Si site, Si(2) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Co(1), two equivalent Si(2), and two equivalent Si(3) atoms to form distorted SiZr6Co2Si4 cuboctahedra that share corners with four equivalent Co(1)Zr6Co2Si4 cuboctahedra, corners with four equivalent Si(2)Zr6Co2Si4 cuboctahedra, corners with four equivalent Si(1)Zr6Co6 cuboctahedra, corners with six equivalent Co(2)Zr6Co4Si2 cuboctahedra, edges with two equivalent Si(2)Zr6Co2Si4 cuboctahedra, edges with four equivalent Co(2)Zr6Co4Si2 cuboctahedra, faces with two equivalent Co(2)Zr6Co4Si2 cuboctahedra, faces with two equivalent Si(1)Zr6Co6 cuboctahedra, faces with four equivalent Si(2)Zr6Co2Si4 cuboctahedra, faces with four equivalent Si(3)Zr6Co2Si4 cuboctahedra, and faces with six equivalent Co(1)Zr6Co2Si4 cuboctahedra. There is one shorter (2.49 Å) and one longer (2.60 Å) Si(2)-Si(2) bond length. There is one shorter (2.46 Å) and one longer (2.52 Å) Si(2)-Si(3) bond length. In the third Si site, Si(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Co(1), and four equivalent Si(2) atoms to form SiZr6Co2Si4 cuboctahedra that share corners with two equivalent Si(1)Zr6Co6 cuboctahedra, corners with four equivalent Co(1)Zr6Co2Si4 cuboctahedra, corners with four equivalent Si(3)Zr6Co2Si4 cuboctahedra, corners with eight equivalent Co(2)Zr6Co4Si2 cuboctahedra, edges with two equivalent Si(3)Zr6Co2Si4 cuboctahedra, edges with four equivalent Si(1)Zr6Co6 cuboctahedra, faces with four equivalent Co(2)Zr6Co4Si2 cuboctahedra, faces with six equivalent Co(1)Zr6Co2Si4 cuboctahedra, and faces with eight equivalent Si(2)Zr6Co2Si4 cuboctahedra.

[CIF] data_ZrCoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.985 _cell_length_b 4.985 _cell_length_c 7.920 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 118.592 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCoSi _chemical_formula_sum 'Zr4 Co4 Si4' _cell_volume 172.803 _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 Zr Zr0 1 0.666 0.334 0.319 1.0 Zr Zr1 1 0.337 0.663 0.202 1.0 Zr Zr2 1 0.337 0.663 0.798 1.0 Zr Zr3 1 0.666 0.334 0.681 1.0 Co Co4 1 0.010 0.990 0.231 1.0 Co Co5 1 0.010 0.990 0.769 1.0 Co Co6 1 0.660 0.844 0.500 1.0 Co Co7 1 0.156 0.340 0.500 1.0 Si Si8 1 0.152 0.848 0.500 1.0 Si Si9 1 0.341 0.169 0.000 1.0 Si Si10 1 0.831 0.659 0.000 1.0 Si Si11 1 0.834 0.166 0.000 1.0 [/CIF]

Na4Ca4Be4AlSi7(O6F)4

I-4

tetragonal

Na4Ca4Be4AlSi7(O6F)4 crystallizes in the tetragonal I-4 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(6), and two equivalent F(1) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), two equivalent O(1), two equivalent O(3), and one F(1) atom. Be(1) is bonded to one O(3), one O(4), one O(5), and one F(1) atom to form BeO3F tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, and a cornercorner with one Si(3)O4 tetrahedra. Al(1) is bonded to four equivalent O(2) atoms to form AlO4 tetrahedra that share corners with four equivalent Si(2)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(3) is bonded to four equivalent O(4) atoms to form SiO4 tetrahedra that share corners with four equivalent Be(1)O3F tetrahedra. In the second Si site, Si(1) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with two equivalent Be(1)O3F tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. In the third Si site, Si(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Be(1)O3F tetrahedra, a cornercorner with one Al(1)O4 tetrahedra, and a cornercorner with one Si(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Be(1), and one Si(2) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Ca(1), and one Si(2) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Al(1), and one Si(2) atom. In the fourth O site, O(6) is bonded in a distorted bent 120 degrees geometry to two equivalent Na(1), one Si(1), and one Si(2) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Be(1), and one Si(1) atom. In the sixth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one Ca(1), one Be(1), and one Si(3) atom. F(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Be(1) atom.

Na4Ca4Be4AlSi7(O6F)4 crystallizes in the tetragonal I-4 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(6), and two equivalent F(1) atoms. The Na(1)-O(1) bond length is 2.56 Å. The Na(1)-O(2) bond length is 2.39 Å. The Na(1)-O(4) bond length is 2.77 Å. The Na(1)-O(5) bond length is 2.34 Å. There is one shorter (2.55 Å) and one longer (2.88 Å) Na(1)-O(6) bond length. There is one shorter (2.40 Å) and one longer (2.68 Å) Na(1)-F(1) bond length. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), two equivalent O(1), two equivalent O(3), and one F(1) atom. The Ca(1)-O(2) bond length is 2.74 Å. The Ca(1)-O(4) bond length is 2.45 Å. The Ca(1)-O(5) bond length is 2.42 Å. There is one shorter (2.39 Å) and one longer (2.48 Å) Ca(1)-O(1) bond length. There is one shorter (2.43 Å) and one longer (2.73 Å) Ca(1)-O(3) bond length. The Ca(1)-F(1) bond length is 2.55 Å. Be(1) is bonded to one O(3), one O(4), one O(5), and one F(1) atom to form BeO3F tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, and a cornercorner with one Si(3)O4 tetrahedra. The Be(1)-O(3) bond length is 1.66 Å. The Be(1)-O(4) bond length is 1.66 Å. The Be(1)-O(5) bond length is 1.60 Å. The Be(1)-F(1) bond length is 1.59 Å. Al(1) is bonded to four equivalent O(2) atoms to form AlO4 tetrahedra that share corners with four equivalent Si(2)O4 tetrahedra. All Al(1)-O(2) bond lengths are 1.77 Å. There are three inequivalent Si sites. In the first Si site, Si(3) is bonded to four equivalent O(4) atoms to form SiO4 tetrahedra that share corners with four equivalent Be(1)O3F tetrahedra. All Si(3)-O(4) bond lengths are 1.65 Å. In the second Si site, Si(1) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with two equivalent Be(1)O3F tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. Both Si(1)-O(3) bond lengths are 1.64 Å. Both Si(1)-O(6) bond lengths are 1.66 Å. In the third Si site, Si(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Be(1)O3F tetrahedra, a cornercorner with one Al(1)O4 tetrahedra, and a cornercorner with one Si(1)O4 tetrahedra. The Si(2)-O(1) bond length is 1.62 Å. The Si(2)-O(2) bond length is 1.66 Å. The Si(2)-O(5) bond length is 1.63 Å. The Si(2)-O(6) bond length is 1.68 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Be(1), and one Si(2) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Ca(1), and one Si(2) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Al(1), and one Si(2) atom. In the fourth O site, O(6) is bonded in a distorted bent 120 degrees geometry to two equivalent Na(1), one Si(1), and one Si(2) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Be(1), and one Si(1) atom. In the sixth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one Ca(1), one Be(1), and one Si(3) atom. F(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Be(1) atom.

[CIF] data_Na4Ca4Be4AlSi7(O6F)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.036 _cell_length_b 9.036 _cell_length_c 9.036 _cell_angle_alpha 107.925 _cell_angle_beta 107.925 _cell_angle_gamma 112.610 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Ca4Be4AlSi7(O6F)4 _chemical_formula_sum 'Na4 Ca4 Be4 Al1 Si7 O24 F4' _cell_volume 566.721 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.662 0.510 0.674 1.0 Na Na1 1 0.836 0.988 0.326 1.0 Na Na2 1 0.490 0.164 0.152 1.0 Na Na3 1 0.012 0.338 0.848 1.0 Ca Ca4 1 0.335 0.500 0.346 1.0 Ca Ca5 1 0.154 0.989 0.654 1.0 Ca Ca6 1 0.500 0.846 0.835 1.0 Ca Ca7 1 0.011 0.665 0.165 1.0 Be Be8 1 0.723 0.865 0.644 1.0 Be Be9 1 0.221 0.079 0.356 1.0 Be Be10 1 0.135 0.779 0.858 1.0 Be Be11 1 0.921 0.277 0.142 1.0 Al Al12 1 0.500 0.500 0.000 1.0 Si Si13 1 0.494 0.994 0.500 1.0 Si Si14 1 0.006 0.506 0.500 1.0 Si Si15 1 0.728 0.587 0.367 1.0 Si Si16 1 0.220 0.361 0.633 1.0 Si Si17 1 0.413 0.780 0.141 1.0 Si Si18 1 0.639 0.272 0.859 1.0 Si Si19 1 0.000 0.000 0.000 1.0 O O20 1 0.380 0.531 0.642 1.0 O O21 1 0.890 0.739 0.358 1.0 O O22 1 0.469 0.110 0.849 1.0 O O23 1 0.261 0.620 0.151 1.0 O O24 1 0.532 0.450 0.178 1.0 O O25 1 0.272 0.354 0.822 1.0 O O26 1 0.550 0.728 0.082 1.0 O O27 1 0.646 0.468 0.918 1.0 O O28 1 0.530 0.866 0.583 1.0 O O29 1 0.283 0.947 0.417 1.0 O O30 1 0.134 0.717 0.664 1.0 O O31 1 0.053 0.470 0.336 1.0 O O32 1 0.784 0.879 0.843 1.0 O O33 1 0.036 0.941 0.157 1.0 O O34 1 0.121 0.964 0.905 1.0 O O35 1 0.059 0.216 0.095 1.0 O O36 1 0.667 0.666 0.509 1.0 O O37 1 0.157 0.158 0.491 1.0 O O38 1 0.334 0.843 0.001 1.0 O O39 1 0.842 0.333 0.999 1.0 O O40 1 0.788 0.447 0.417 1.0 O O41 1 0.030 0.370 0.583 1.0 O O42 1 0.553 0.970 0.341 1.0 O O43 1 0.630 0.212 0.659 1.0 F F44 1 0.377 0.238 0.355 1.0 F F45 1 0.883 0.022 0.645 1.0 F F46 1 0.762 0.117 0.139 1.0 F F47 1 0.978 0.623 0.861 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(1,2,3,5,7,8,10,11,13,14,16,17) is bonded to one S(1,2,3,5,7,8,10,11,13,14,16,17) and three equivalent S(4,6,9,12) atoms to form corner-sharing ZnS4 tetrahedra. In the second Zn site, Zn(4,12) is bonded to one S(4,6,9,12) and three equivalent S(15,18) atoms to form corner-sharing ZnS4 tetrahedra. In the third Zn site, Zn(6,9,15,18) is bonded to one S(4,6,9,12) and three equivalent S(1,2,3,5,7,8,10,11,13,14,16,17) atoms to form corner-sharing ZnS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(15,18) is bonded to one Zn(6,9,15,18) and three equivalent Zn(4,12) atoms to form corner-sharing SZn4 tetrahedra. In the second S site, S(1,2,3,5,7,8,10,11,13,14,16,17) is bonded to four equivalent Zn(1,2,3,5,7,8,10,11,13,14,16,17) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(4,6,9,12) is bonded to one Zn(4,12) and three equivalent Zn(1,2,3,5,7,8,10,11,13,14,16,17) 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(1,2,3,5,7,8,10,11,13,14,16,17) is bonded to one S(1,2,3,5,7,8,10,11,13,14,16,17) and three equivalent S(4,6,9,12) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(1,2,3,5,7,8,10,11,13,14,16,17)-S(1,2,3,5,7,8,10,11,13,14,16,17) bond length is 2.34 Å. All Zn(1,2,3,5,7,8,10,11,13,14,16,17)-S(4,6,9,12) bond lengths are 2.37 Å. In the second Zn site, Zn(4,12) is bonded to one S(4,6,9,12) and three equivalent S(15,18) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(4,12)-S(4,6,9,12) bond length is 2.35 Å. All Zn(4,12)-S(15,18) bond lengths are 2.37 Å. In the third Zn site, Zn(6,9,15,18) is bonded to one S(4,6,9,12) and three equivalent S(1,2,3,5,7,8,10,11,13,14,16,17) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(6,9,15,18)-S(4,6,9,12) bond length is 2.34 Å. All Zn(6,9,15,18)-S(1,2,3,5,7,8,10,11,13,14,16,17) bond lengths are 2.37 Å. There are three inequivalent S sites. In the first S site, S(15,18) is bonded to one Zn(6,9,15,18) and three equivalent Zn(4,12) atoms to form corner-sharing SZn4 tetrahedra. The S(15,18)-Zn(6,9,15,18) bond length is 2.34 Å. In the second S site, S(1,2,3,5,7,8,10,11,13,14,16,17) is bonded to four equivalent Zn(1,2,3,5,7,8,10,11,13,14,16,17) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(4,6,9,12) is bonded to one Zn(4,12) and three equivalent Zn(1,2,3,5,7,8,10,11,13,14,16,17) atoms to form corner-sharing SZn4 tetrahedra.

[CIF] data_ZnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.874 _cell_length_b 3.874 _cell_length_c 56.371 _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 732.087 _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 0.778 0.778 0.667 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 0.537 0.537 0.389 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 0.185 0.185 0.444 1.0 Zn Zn15 1 0.148 0.148 0.556 1.0 Zn Zn16 1 0.093 0.093 0.722 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 0.764 0.764 0.708 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 0.523 0.523 0.430 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 0.171 0.171 0.486 1.0 S S33 1 0.134 0.134 0.597 1.0 S S34 1 0.079 0.079 0.764 1.0 S S35 1 0.023 0.023 0.930 1.0 [/CIF]

Hf3Ag

Pm-3m

cubic

Hf3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Hf(1) is bonded to eight equivalent Hf(1) and four equivalent Ag(1) atoms to form distorted HfHf8Ag4 cuboctahedra that share corners with twelve equivalent Hf(1)Hf8Ag4 cuboctahedra, edges with eight equivalent Ag(1)Hf12 cuboctahedra, edges with sixteen equivalent Hf(1)Hf8Ag4 cuboctahedra, faces with four equivalent Ag(1)Hf12 cuboctahedra, and faces with fourteen equivalent Hf(1)Hf8Ag4 cuboctahedra. Ag(1) is bonded to twelve equivalent Hf(1) atoms to form AgHf12 cuboctahedra that share corners with twelve equivalent Ag(1)Hf12 cuboctahedra, edges with twenty-four equivalent Hf(1)Hf8Ag4 cuboctahedra, faces with six equivalent Ag(1)Hf12 cuboctahedra, and faces with twelve equivalent Hf(1)Hf8Ag4 cuboctahedra.

Hf3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Hf(1) is bonded to eight equivalent Hf(1) and four equivalent Ag(1) atoms to form distorted HfHf8Ag4 cuboctahedra that share corners with twelve equivalent Hf(1)Hf8Ag4 cuboctahedra, edges with eight equivalent Ag(1)Hf12 cuboctahedra, edges with sixteen equivalent Hf(1)Hf8Ag4 cuboctahedra, faces with four equivalent Ag(1)Hf12 cuboctahedra, and faces with fourteen equivalent Hf(1)Hf8Ag4 cuboctahedra. All Hf(1)-Hf(1) bond lengths are 3.09 Å. All Hf(1)-Ag(1) bond lengths are 3.09 Å. Ag(1) is bonded to twelve equivalent Hf(1) atoms to form AgHf12 cuboctahedra that share corners with twelve equivalent Ag(1)Hf12 cuboctahedra, edges with twenty-four equivalent Hf(1)Hf8Ag4 cuboctahedra, faces with six equivalent Ag(1)Hf12 cuboctahedra, and faces with twelve equivalent Hf(1)Hf8Ag4 cuboctahedra.

[CIF] data_Hf3Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.371 _cell_length_b 4.371 _cell_length_c 4.371 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Ag _chemical_formula_sum 'Hf3 Ag1' _cell_volume 83.538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.000 0.500 0.500 1.0 Hf Hf1 1 0.500 0.000 0.500 1.0 Hf Hf2 1 0.500 0.500 0.000 1.0 Ag Ag3 1 0.000 0.000 0.000 1.0 [/CIF]

Rb2NaScI6

Fm-3m

cubic

Rb2NaScI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent I(1) atoms to form RbI12 cuboctahedra that share corners with twelve equivalent Rb(1)I12 cuboctahedra, faces with six equivalent Rb(1)I12 cuboctahedra, faces with four equivalent Na(1)I6 octahedra, and faces with four equivalent Sc(1)I6 octahedra. Na(1) is bonded to six equivalent I(1) atoms to form NaI6 octahedra that share corners with six equivalent Sc(1)I6 octahedra and faces with eight equivalent Rb(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Sc(1) is bonded to six equivalent I(1) atoms to form ScI6 octahedra that share corners with six equivalent Na(1)I6 octahedra and faces with eight equivalent Rb(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to four equivalent Rb(1), one Na(1), and one Sc(1) atom.

Rb2NaScI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent I(1) atoms to form RbI12 cuboctahedra that share corners with twelve equivalent Rb(1)I12 cuboctahedra, faces with six equivalent Rb(1)I12 cuboctahedra, faces with four equivalent Na(1)I6 octahedra, and faces with four equivalent Sc(1)I6 octahedra. All Rb(1)-I(1) bond lengths are 4.23 Å. Na(1) is bonded to six equivalent I(1) atoms to form NaI6 octahedra that share corners with six equivalent Sc(1)I6 octahedra and faces with eight equivalent Rb(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All Na(1)-I(1) bond lengths are 3.09 Å. Sc(1) is bonded to six equivalent I(1) atoms to form ScI6 octahedra that share corners with six equivalent Na(1)I6 octahedra and faces with eight equivalent Rb(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sc(1)-I(1) bond lengths are 2.88 Å. I(1) is bonded in a linear geometry to four equivalent Rb(1), one Na(1), and one Sc(1) atom.

[CIF] data_Rb2NaScI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.448 _cell_length_b 8.448 _cell_length_c 8.448 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NaScI6 _chemical_formula_sum 'Rb2 Na1 Sc1 I6' _cell_volume 426.301 _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 Sc Sc3 1 0.000 0.000 0.000 1.0 I I4 1 0.759 0.241 0.241 1.0 I I5 1 0.241 0.241 0.759 1.0 I I6 1 0.241 0.759 0.759 1.0 I I7 1 0.241 0.759 0.241 1.0 I I8 1 0.759 0.241 0.759 1.0 I I9 1 0.759 0.759 0.241 1.0 [/CIF]

Eu2CeZrO6

Pn-3

cubic

Eu2CeZrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the cubic Pn-3 space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share faces with four equivalent Ce(1)O6 octahedra and faces with four equivalent Zr(1)O6 octahedra. In the second Eu site, Eu(2) is bonded in a distorted square co-planar geometry to eight equivalent O(1) atoms. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with two equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra and faces with two equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. O(1) is bonded in a 5-coordinate geometry to one Eu(1), two equivalent Eu(2), one Ce(1), and one Zr(1) atom.

Eu2CeZrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the cubic Pn-3 space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share faces with four equivalent Ce(1)O6 octahedra and faces with four equivalent Zr(1)O6 octahedra. All Eu(1)-O(1) bond lengths are 3.05 Å. In the second Eu site, Eu(2) is bonded in a distorted square co-planar geometry to eight equivalent O(1) atoms. There are four shorter (2.55 Å) and four longer (3.13 Å) Eu(2)-O(1) bond lengths. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with two equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. All Ce(1)-O(1) bond lengths are 2.28 Å. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra and faces with two equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. All Zr(1)-O(1) bond lengths are 2.14 Å. O(1) is bonded in a 5-coordinate geometry to one Eu(1), two equivalent Eu(2), one Ce(1), and one Zr(1) atom.

[CIF] data_CeEu2ZrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.614 _cell_length_b 8.614 _cell_length_c 8.614 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeEu2ZrO6 _chemical_formula_sum 'Ce4 Eu8 Zr4 O24' _cell_volume 639.208 _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 0.750 0.750 0.750 1.0 Ce Ce1 1 0.750 0.250 0.250 1.0 Ce Ce2 1 0.250 0.750 0.250 1.0 Ce Ce3 1 0.250 0.250 0.750 1.0 Eu Eu4 1 0.500 0.500 0.500 1.0 Eu Eu5 1 0.000 0.000 0.000 1.0 Eu Eu6 1 0.000 0.000 0.500 1.0 Eu Eu7 1 0.000 0.500 0.000 1.0 Eu Eu8 1 0.500 0.000 0.000 1.0 Eu Eu9 1 0.500 0.500 0.000 1.0 Eu Eu10 1 0.500 0.000 0.500 1.0 Eu Eu11 1 0.000 0.500 0.500 1.0 Zr Zr12 1 0.250 0.250 0.250 1.0 Zr Zr13 1 0.250 0.750 0.750 1.0 Zr Zr14 1 0.750 0.250 0.750 1.0 Zr Zr15 1 0.750 0.750 0.250 1.0 O O16 1 0.212 0.294 0.492 1.0 O O17 1 0.212 0.706 0.508 1.0 O O18 1 0.788 0.294 0.508 1.0 O O19 1 0.788 0.706 0.492 1.0 O O20 1 0.294 0.492 0.212 1.0 O O21 1 0.706 0.508 0.212 1.0 O O22 1 0.294 0.508 0.788 1.0 O O23 1 0.706 0.492 0.788 1.0 O O24 1 0.492 0.212 0.294 1.0 O O25 1 0.508 0.212 0.706 1.0 O O26 1 0.508 0.788 0.294 1.0 O O27 1 0.492 0.788 0.706 1.0 O O28 1 0.288 0.206 0.008 1.0 O O29 1 0.288 0.794 0.992 1.0 O O30 1 0.712 0.206 0.992 1.0 O O31 1 0.712 0.794 0.008 1.0 O O32 1 0.206 0.008 0.288 1.0 O O33 1 0.794 0.992 0.288 1.0 O O34 1 0.206 0.992 0.712 1.0 O O35 1 0.794 0.008 0.712 1.0 O O36 1 0.008 0.288 0.206 1.0 O O37 1 0.992 0.288 0.794 1.0 O O38 1 0.992 0.712 0.206 1.0 O O39 1 0.008 0.712 0.794 1.0 [/CIF]

IrAgF7

Pnma

orthorhombic

IrAgF7 crystallizes in the orthorhombic Pnma space group. Ir(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form IrF6 octahedra that share corners with three equivalent Ag(1)F7 pentagonal bipyramids and an edgeedge with one Ag(1)F7 pentagonal bipyramid. Ag(1) is bonded to one F(4), two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms to form distorted AgF7 pentagonal bipyramids that share corners with three equivalent Ir(1)F6 octahedra, corners with two equivalent Ag(1)F7 pentagonal bipyramids, and an edgeedge with one Ir(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Ir(1) atom. In the second F site, F(2) is bonded in a water-like geometry to one Ir(1) and one Ag(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ir(1) and one Ag(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Ir(1) and one Ag(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Ag(1) atoms.

IrAgF7 crystallizes in the orthorhombic Pnma space group. Ir(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form IrF6 octahedra that share corners with three equivalent Ag(1)F7 pentagonal bipyramids and an edgeedge with one Ag(1)F7 pentagonal bipyramid. The Ir(1)-F(1) bond length is 1.84 Å. The Ir(1)-F(4) bond length is 1.88 Å. Both Ir(1)-F(2) bond lengths are 1.91 Å. Both Ir(1)-F(3) bond lengths are 1.92 Å. Ag(1) is bonded to one F(4), two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms to form distorted AgF7 pentagonal bipyramids that share corners with three equivalent Ir(1)F6 octahedra, corners with two equivalent Ag(1)F7 pentagonal bipyramids, and an edgeedge with one Ir(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. The Ag(1)-F(4) bond length is 2.55 Å. Both Ag(1)-F(2) bond lengths are 2.46 Å. Both Ag(1)-F(3) bond lengths are 2.32 Å. There is one shorter (2.02 Å) and one longer (2.03 Å) Ag(1)-F(5) bond length. There are five inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Ir(1) atom. In the second F site, F(2) is bonded in a water-like geometry to one Ir(1) and one Ag(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ir(1) and one Ag(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Ir(1) and one Ag(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Ag(1) atoms.

[CIF] data_AgIrF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.041 _cell_length_b 7.834 _cell_length_c 10.329 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgIrF7 _chemical_formula_sum 'Ag4 Ir4 F28' _cell_volume 569.731 _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 Ag Ag0 1 0.250 0.147 0.245 1.0 Ag Ag1 1 0.750 0.853 0.755 1.0 Ag Ag2 1 0.750 0.353 0.745 1.0 Ag Ag3 1 0.250 0.647 0.255 1.0 Ir Ir4 1 0.250 0.304 0.559 1.0 Ir Ir5 1 0.750 0.696 0.441 1.0 Ir Ir6 1 0.250 0.804 0.941 1.0 Ir Ir7 1 0.750 0.196 0.059 1.0 F F8 1 0.750 0.409 0.135 1.0 F F9 1 0.565 0.268 0.936 1.0 F F10 1 0.936 0.117 0.181 1.0 F F11 1 0.750 0.978 0.983 1.0 F F12 1 0.065 0.732 0.064 1.0 F F13 1 0.064 0.883 0.819 1.0 F F14 1 0.436 0.883 0.819 1.0 F F15 1 0.250 0.522 0.483 1.0 F F16 1 0.935 0.768 0.564 1.0 F F17 1 0.435 0.232 0.436 1.0 F F18 1 0.250 0.899 0.300 1.0 F F19 1 0.750 0.909 0.365 1.0 F F20 1 0.750 0.478 0.517 1.0 F F21 1 0.565 0.768 0.564 1.0 F F22 1 0.250 0.591 0.865 1.0 F F23 1 0.564 0.617 0.319 1.0 F F24 1 0.750 0.601 0.800 1.0 F F25 1 0.250 0.022 0.017 1.0 F F26 1 0.064 0.383 0.681 1.0 F F27 1 0.250 0.399 0.200 1.0 F F28 1 0.936 0.617 0.319 1.0 F F29 1 0.436 0.383 0.681 1.0 F F30 1 0.935 0.268 0.936 1.0 F F31 1 0.065 0.232 0.436 1.0 F F32 1 0.564 0.117 0.181 1.0 F F33 1 0.435 0.732 0.064 1.0 F F34 1 0.750 0.101 0.700 1.0 F F35 1 0.250 0.091 0.635 1.0 [/CIF]

MgSb2(PO5)2

P1

triclinic

MgSb2(PO5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(6), one O(8), and one O(9) atom to form distorted MgO5 trigonal bipyramids that share a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-68°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-41°. In the second Sb site, Sb(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(8) atom to form distorted SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-41°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 30-54°. In the second P site, P(2) is bonded to one O(10), one O(3), one O(4), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, and a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-43°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Sb(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sb(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sb(1) and one Sb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Sb(1), and one Sb(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one Sb(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Sb(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Sb(2) and one P(2) atom.

MgSb2(PO5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(6), one O(8), and one O(9) atom to form distorted MgO5 trigonal bipyramids that share a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-68°. The Mg(1)-O(1) bond length is 2.06 Å. The Mg(1)-O(2) bond length is 2.22 Å. The Mg(1)-O(6) bond length is 1.98 Å. The Mg(1)-O(8) bond length is 2.05 Å. The Mg(1)-O(9) bond length is 2.13 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-41°. The Sb(1)-O(2) bond length is 2.14 Å. The Sb(1)-O(4) bond length is 2.05 Å. The Sb(1)-O(5) bond length is 1.91 Å. The Sb(1)-O(6) bond length is 1.91 Å. The Sb(1)-O(7) bond length is 2.02 Å. The Sb(1)-O(9) bond length is 2.21 Å. In the second Sb site, Sb(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(8) atom to form distorted SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-41°. The Sb(2)-O(1) bond length is 2.64 Å. The Sb(2)-O(10) bond length is 2.10 Å. The Sb(2)-O(3) bond length is 2.11 Å. The Sb(2)-O(5) bond length is 2.01 Å. The Sb(2)-O(6) bond length is 2.56 Å. The Sb(2)-O(8) bond length is 2.65 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(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 30-54°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.60 Å. The P(1)-O(7) bond length is 1.57 Å. The P(1)-O(8) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(10), one O(3), one O(4), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, and a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-43°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.58 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Sb(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sb(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sb(1) and one Sb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Sb(1), and one Sb(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one Sb(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Sb(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Sb(2) and one P(2) atom.

[CIF] data_MgSb2(PO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.521 _cell_length_b 5.495 _cell_length_c 7.888 _cell_angle_alpha 107.978 _cell_angle_beta 106.490 _cell_angle_gamma 94.160 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSb2(PO5)2 _chemical_formula_sum 'Mg1 Sb2 P2 O10' _cell_volume 214.847 _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 0.604 0.254 0.294 1.0 Sb Sb1 1 0.011 0.991 0.501 1.0 Sb Sb2 1 0.963 0.977 0.957 1.0 P P3 1 0.394 0.686 0.274 1.0 P P4 1 0.607 0.334 0.732 1.0 O O5 1 0.316 0.399 0.145 1.0 O O6 1 0.684 0.685 0.390 1.0 O O7 1 0.698 0.625 0.842 1.0 O O8 1 0.314 0.294 0.631 1.0 O O9 1 0.078 0.918 0.731 1.0 O O10 1 0.912 0.094 0.285 1.0 O O11 1 0.233 0.735 0.413 1.0 O O12 1 0.382 0.891 0.180 1.0 O O13 1 0.734 0.242 0.572 1.0 O O14 1 0.671 0.177 0.866 1.0 [/CIF]

Gd3NbS3O4

Pna2_1

orthorhombic

Gd3NbS3O4 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), one O(1), one O(2), one O(3), and one O(4) atom. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), one O(1), one O(2), and one O(4) atom. In the third Gd site, Gd(3) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), one O(1), one O(4), and two equivalent O(3) atoms. Nb(1) is bonded in a 4-coordinate geometry to one S(2), one S(3), one O(1), one O(2), one O(3), and one O(4) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Gd(1), two equivalent Gd(2), and two equivalent Gd(3) atoms. In the second S site, S(2) is bonded to two equivalent Gd(2), two equivalent Gd(3), and one Nb(1) atom to form distorted SGd4Nb trigonal bipyramids that share a cornercorner with one O(4)Gd3Nb tetrahedra, corners with three equivalent S(3)Gd4Nb trigonal bipyramids, corners with five equivalent O(1)Gd3Nb trigonal pyramids, edges with two equivalent O(4)Gd3Nb tetrahedra, an edgeedge with one S(3)Gd4Nb trigonal bipyramid, and edges with two equivalent S(2)Gd4Nb trigonal bipyramids. In the third S site, S(3) is bonded to one Gd(2), one Gd(3), two equivalent Gd(1), and one Nb(1) atom to form distorted SGd4Nb trigonal bipyramids that share a cornercorner with one O(4)Gd3Nb tetrahedra, corners with two equivalent S(3)Gd4Nb trigonal bipyramids, corners with three equivalent S(2)Gd4Nb trigonal bipyramids, corners with three equivalent O(1)Gd3Nb trigonal pyramids, edges with two equivalent O(4)Gd3Nb tetrahedra, an edgeedge with one S(2)Gd4Nb trigonal bipyramid, and an edgeedge with one O(1)Gd3Nb trigonal pyramid. There are four inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Gd(1), one Gd(2), and one Nb(1) atom. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Gd(1), two equivalent Gd(3), and one Nb(1) atom. In the third O site, O(4) is bonded to one Gd(1), one Gd(2), one Gd(3), and one Nb(1) atom to form OGd3Nb tetrahedra that share a cornercorner with one S(2)Gd4Nb trigonal bipyramid, a cornercorner with one S(3)Gd4Nb trigonal bipyramid, corners with two equivalent O(1)Gd3Nb trigonal pyramids, edges with two equivalent S(2)Gd4Nb trigonal bipyramids, edges with two equivalent S(3)Gd4Nb trigonal bipyramids, and an edgeedge with one O(1)Gd3Nb trigonal pyramid. In the fourth O site, O(1) is bonded to one Gd(1), one Gd(2), one Gd(3), and one Nb(1) atom to form distorted OGd3Nb trigonal pyramids that share corners with two equivalent O(4)Gd3Nb tetrahedra, corners with three equivalent S(3)Gd4Nb trigonal bipyramids, corners with five equivalent S(2)Gd4Nb trigonal bipyramids, an edgeedge with one O(4)Gd3Nb tetrahedra, and an edgeedge with one S(3)Gd4Nb trigonal bipyramid.

Gd3NbS3O4 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), one O(1), one O(2), one O(3), and one O(4) atom. There is one shorter (2.77 Å) and one longer (3.14 Å) Gd(1)-S(1) bond length. There is one shorter (2.89 Å) and one longer (2.93 Å) Gd(1)-S(3) bond length. The Gd(1)-O(1) bond length is 2.47 Å. The Gd(1)-O(2) bond length is 2.27 Å. The Gd(1)-O(3) bond length is 2.31 Å. The Gd(1)-O(4) bond length is 2.29 Å. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), one O(1), one O(2), and one O(4) atom. The Gd(2)-S(3) bond length is 2.91 Å. There is one shorter (2.87 Å) and one longer (2.91 Å) Gd(2)-S(1) bond length. There is one shorter (2.92 Å) and one longer (2.95 Å) Gd(2)-S(2) bond length. The Gd(2)-O(1) bond length is 2.45 Å. The Gd(2)-O(2) bond length is 2.36 Å. The Gd(2)-O(4) bond length is 2.34 Å. In the third Gd site, Gd(3) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), one O(1), one O(4), and two equivalent O(3) atoms. The Gd(3)-S(3) bond length is 3.04 Å. There is one shorter (2.86 Å) and one longer (2.94 Å) Gd(3)-S(1) bond length. There is one shorter (2.93 Å) and one longer (2.96 Å) Gd(3)-S(2) bond length. The Gd(3)-O(1) bond length is 2.46 Å. The Gd(3)-O(4) bond length is 2.32 Å. There is one shorter (2.35 Å) and one longer (3.08 Å) Gd(3)-O(3) bond length. Nb(1) is bonded in a 4-coordinate geometry to one S(2), one S(3), one O(1), one O(2), one O(3), and one O(4) atom. The Nb(1)-S(2) bond length is 2.60 Å. The Nb(1)-S(3) bond length is 2.71 Å. The Nb(1)-O(1) bond length is 1.97 Å. The Nb(1)-O(2) bond length is 1.94 Å. The Nb(1)-O(3) bond length is 1.93 Å. The Nb(1)-O(4) bond length is 2.13 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Gd(1), two equivalent Gd(2), and two equivalent Gd(3) atoms. In the second S site, S(2) is bonded to two equivalent Gd(2), two equivalent Gd(3), and one Nb(1) atom to form distorted SGd4Nb trigonal bipyramids that share a cornercorner with one O(4)Gd3Nb tetrahedra, corners with three equivalent S(3)Gd4Nb trigonal bipyramids, corners with five equivalent O(1)Gd3Nb trigonal pyramids, edges with two equivalent O(4)Gd3Nb tetrahedra, an edgeedge with one S(3)Gd4Nb trigonal bipyramid, and edges with two equivalent S(2)Gd4Nb trigonal bipyramids. In the third S site, S(3) is bonded to one Gd(2), one Gd(3), two equivalent Gd(1), and one Nb(1) atom to form distorted SGd4Nb trigonal bipyramids that share a cornercorner with one O(4)Gd3Nb tetrahedra, corners with two equivalent S(3)Gd4Nb trigonal bipyramids, corners with three equivalent S(2)Gd4Nb trigonal bipyramids, corners with three equivalent O(1)Gd3Nb trigonal pyramids, edges with two equivalent O(4)Gd3Nb tetrahedra, an edgeedge with one S(2)Gd4Nb trigonal bipyramid, and an edgeedge with one O(1)Gd3Nb trigonal pyramid. There are four inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Gd(1), one Gd(2), and one Nb(1) atom. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Gd(1), two equivalent Gd(3), and one Nb(1) atom. In the third O site, O(4) is bonded to one Gd(1), one Gd(2), one Gd(3), and one Nb(1) atom to form OGd3Nb tetrahedra that share a cornercorner with one S(2)Gd4Nb trigonal bipyramid, a cornercorner with one S(3)Gd4Nb trigonal bipyramid, corners with two equivalent O(1)Gd3Nb trigonal pyramids, edges with two equivalent S(2)Gd4Nb trigonal bipyramids, edges with two equivalent S(3)Gd4Nb trigonal bipyramids, and an edgeedge with one O(1)Gd3Nb trigonal pyramid. In the fourth O site, O(1) is bonded to one Gd(1), one Gd(2), one Gd(3), and one Nb(1) atom to form distorted OGd3Nb trigonal pyramids that share corners with two equivalent O(4)Gd3Nb tetrahedra, corners with three equivalent S(3)Gd4Nb trigonal bipyramids, corners with five equivalent S(2)Gd4Nb trigonal bipyramids, an edgeedge with one O(4)Gd3Nb tetrahedra, and an edgeedge with one S(3)Gd4Nb trigonal bipyramid.

[CIF] data_Gd3NbS3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.676 _cell_length_b 7.639 _cell_length_c 14.344 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3NbS3O4 _chemical_formula_sum 'Gd12 Nb4 S12 O16' _cell_volume 731.548 _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 Gd Gd0 1 0.776 0.750 0.581 1.0 Gd Gd1 1 0.224 0.250 0.419 1.0 Gd Gd2 1 0.724 0.250 0.081 1.0 Gd Gd3 1 0.276 0.750 0.919 1.0 Gd Gd4 1 0.217 0.006 0.657 1.0 Gd Gd5 1 0.783 0.506 0.343 1.0 Gd Gd6 1 0.283 0.506 0.157 1.0 Gd Gd7 1 0.717 0.006 0.843 1.0 Gd Gd8 1 0.226 0.495 0.665 1.0 Gd Gd9 1 0.774 0.995 0.335 1.0 Gd Gd10 1 0.274 0.995 0.165 1.0 Gd Gd11 1 0.726 0.495 0.835 1.0 Nb Nb12 1 0.816 0.262 0.572 1.0 Nb Nb13 1 0.184 0.762 0.428 1.0 Nb Nb14 1 0.684 0.762 0.072 1.0 Nb Nb15 1 0.316 0.262 0.928 1.0 S S16 1 0.502 0.757 0.726 1.0 S S17 1 0.498 0.257 0.274 1.0 S S18 1 0.998 0.257 0.226 1.0 S S19 1 0.002 0.757 0.774 1.0 S S20 1 0.546 0.243 0.702 1.0 S S21 1 0.454 0.743 0.298 1.0 S S22 1 0.954 0.743 0.202 1.0 S S23 1 0.046 0.243 0.798 1.0 S S24 1 0.475 0.975 0.494 1.0 S S25 1 0.525 0.475 0.506 1.0 S S26 1 0.025 0.475 0.994 1.0 S S27 1 0.975 0.975 0.006 1.0 O O28 1 0.856 0.244 0.437 1.0 O O29 1 0.144 0.744 0.563 1.0 O O30 1 0.644 0.744 0.937 1.0 O O31 1 0.356 0.244 0.063 1.0 O O32 1 0.875 0.027 0.615 1.0 O O33 1 0.125 0.527 0.385 1.0 O O34 1 0.625 0.527 0.115 1.0 O O35 1 0.375 0.027 0.885 1.0 O O36 1 0.882 0.479 0.633 1.0 O O37 1 0.118 0.979 0.367 1.0 O O38 1 0.618 0.979 0.133 1.0 O O39 1 0.382 0.479 0.867 1.0 O O40 1 0.135 0.259 0.573 1.0 O O41 1 0.865 0.759 0.427 1.0 O O42 1 0.365 0.759 0.073 1.0 O O43 1 0.635 0.259 0.927 1.0 [/CIF]

Li2Ni3SbO8

P-1

triclinic

Li2Ni3SbO8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, and corners with three equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. Sb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form corner-sharing OLiNi3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(3), and one Sb(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), one Ni(3), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Sb(1) atom.

Li2Ni3SbO8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, and corners with three equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. The Li(1)-O(1) bond length is 2.12 Å. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(3) bond length is 1.96 Å. The Li(1)-O(4) bond length is 1.96 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. Both Ni(1)-O(1) bond lengths are 1.93 Å. Both Ni(1)-O(2) bond lengths are 1.92 Å. Both Ni(1)-O(4) bond lengths are 2.16 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. Both Ni(2)-O(1) bond lengths are 1.93 Å. Both Ni(2)-O(3) bond lengths are 2.16 Å. Both Ni(2)-O(4) bond lengths are 1.92 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. Both Ni(3)-O(1) bond lengths are 1.93 Å. Both Ni(3)-O(2) bond lengths are 2.16 Å. Both Ni(3)-O(3) bond lengths are 1.92 Å. Sb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. Both Sb(1)-O(2) bond lengths are 2.01 Å. Both Sb(1)-O(3) bond lengths are 2.01 Å. Both Sb(1)-O(4) bond lengths are 2.01 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form corner-sharing OLiNi3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(3), and one Sb(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), one Ni(3), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Sb(1) atom.

[CIF] data_Li2Ni3SbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.870 _cell_length_b 5.877 _cell_length_c 5.993 _cell_angle_alpha 119.327 _cell_angle_beta 90.034 _cell_angle_gamma 119.920 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Ni3SbO8 _chemical_formula_sum 'Li2 Ni3 Sb1 O8' _cell_volume 147.790 _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 0.871 0.742 0.614 1.0 Li Li1 1 0.129 0.258 0.386 1.0 Ni Ni2 1 0.500 0.500 0.000 1.0 Ni Ni3 1 0.000 0.500 0.000 1.0 Ni Ni4 1 0.500 1.000 1.000 1.0 O O5 1 0.729 0.457 0.185 1.0 O O6 1 0.271 0.543 0.815 1.0 O O7 1 0.277 0.044 0.754 1.0 O O8 1 0.710 0.988 0.754 1.0 O O9 1 0.766 0.476 0.754 1.0 O O10 1 0.234 0.524 0.246 1.0 O O11 1 0.290 0.012 0.246 1.0 O O12 1 0.723 0.956 0.246 1.0 Sb Sb13 1 0.500 1.000 0.500 1.0 [/CIF]

Sc2Ru2FeRh3B2

Pbam

orthorhombic

Sc2Ru2FeRh3B2 crystallizes in the orthorhombic Pbam space group. Sc(1) is bonded in a 13-coordinate geometry to four equivalent Ru(1), two equivalent Rh(2), four equivalent Rh(1), and three equivalent B(1) atoms. Ru(1) is bonded in a 8-coordinate geometry to four equivalent Sc(1), two equivalent Fe(1), and two equivalent B(1) atoms. Fe(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Rh(1) atoms. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 8-coordinate geometry to four equivalent Sc(1), two equivalent Fe(1), and two equivalent B(1) atoms. In the second Rh site, Rh(2) is bonded in a distorted body-centered cubic geometry to four equivalent Sc(1) and four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to three equivalent Sc(1), two equivalent Ru(1), two equivalent Rh(1), and two equivalent Rh(2) atoms.

Sc2Ru2FeRh3B2 crystallizes in the orthorhombic Pbam space group. Sc(1) is bonded in a 13-coordinate geometry to four equivalent Ru(1), two equivalent Rh(2), four equivalent Rh(1), and three equivalent B(1) atoms. There are two shorter (2.85 Å) and two longer (2.93 Å) Sc(1)-Ru(1) bond lengths. Both Sc(1)-Rh(2) bond lengths are 2.78 Å. There are two shorter (2.86 Å) and two longer (2.95 Å) Sc(1)-Rh(1) bond lengths. There are a spread of Sc(1)-B(1) bond distances ranging from 2.63-2.93 Å. Ru(1) is bonded in a 8-coordinate geometry to four equivalent Sc(1), two equivalent Fe(1), and two equivalent B(1) atoms. Both Ru(1)-Fe(1) bond lengths are 2.61 Å. Both Ru(1)-B(1) bond lengths are 2.16 Å. Fe(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Rh(1) atoms. All Fe(1)-Rh(1) bond lengths are 2.61 Å. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 8-coordinate geometry to four equivalent Sc(1), two equivalent Fe(1), and two equivalent B(1) atoms. Both Rh(1)-B(1) bond lengths are 2.23 Å. In the second Rh site, Rh(2) is bonded in a distorted body-centered cubic geometry to four equivalent Sc(1) and four equivalent B(1) atoms. All Rh(2)-B(1) bond lengths are 2.26 Å. B(1) is bonded in a 9-coordinate geometry to three equivalent Sc(1), two equivalent Ru(1), two equivalent Rh(1), and two equivalent Rh(2) atoms.

[CIF] data_Sc2FeB2Ru2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.045 _cell_length_b 9.341 _cell_length_c 9.402 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2FeB2Ru2Rh3 _chemical_formula_sum 'Sc4 Fe2 B4 Ru4 Rh6' _cell_volume 267.400 _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 Sc Sc0 1 0.000 0.325 0.823 1.0 Sc Sc1 1 0.000 0.675 0.177 1.0 Sc Sc2 1 0.000 0.825 0.677 1.0 Sc Sc3 1 0.000 0.175 0.323 1.0 Fe Fe4 1 0.000 0.500 0.500 1.0 Fe Fe5 1 0.000 0.000 0.000 1.0 B B6 1 0.000 0.878 0.370 1.0 B B7 1 0.000 0.122 0.630 1.0 B B8 1 0.000 0.378 0.130 1.0 B B9 1 0.000 0.622 0.870 1.0 Ru Ru10 1 0.500 0.430 0.286 1.0 Ru Ru11 1 0.500 0.570 0.714 1.0 Ru Ru12 1 0.500 0.930 0.214 1.0 Ru Ru13 1 0.500 0.070 0.786 1.0 Rh Rh14 1 0.500 0.716 0.431 1.0 Rh Rh15 1 0.500 0.284 0.569 1.0 Rh Rh16 1 0.500 0.784 0.931 1.0 Rh Rh17 1 0.500 0.216 0.069 1.0 Rh Rh18 1 0.500 0.500 0.000 1.0 Rh Rh19 1 0.500 0.000 0.500 1.0 [/CIF]

CuZnO3

Pm-3m

cubic

CuZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent Zn(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Zn(1) is bonded to twelve equivalent O(1) atoms to form distorted ZnO12 cuboctahedra that share corners with twelve equivalent Zn(1)O12 cuboctahedra, faces with six equivalent Zn(1)O12 cuboctahedra, and faces with eight equivalent Cu(1)O6 octahedra. O(1) is bonded in a linear geometry to two equivalent Cu(1) and four equivalent Zn(1) atoms.

CuZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent Zn(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Cu(1)-O(1) bond lengths are 1.87 Å. Zn(1) is bonded to twelve equivalent O(1) atoms to form distorted ZnO12 cuboctahedra that share corners with twelve equivalent Zn(1)O12 cuboctahedra, faces with six equivalent Zn(1)O12 cuboctahedra, and faces with eight equivalent Cu(1)O6 octahedra. All Zn(1)-O(1) bond lengths are 2.64 Å. O(1) is bonded in a linear geometry to two equivalent Cu(1) and four equivalent Zn(1) atoms.

[CIF] data_ZnCuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.735 _cell_length_b 3.735 _cell_length_c 3.735 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCuO3 _chemical_formula_sum 'Zn1 Cu1 O3' _cell_volume 52.110 _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 Zn Zn0 1 0.000 0.000 0.000 1.0 Cu Cu1 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]

HfH2

I4/mmm

tetragonal

HfH2 is Fluorite-like structured and crystallizes in the tetragonal I4/mmm space group. Hf(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. H(1) is bonded to four equivalent Hf(1) atoms to form a mixture of corner and edge-sharing HHf4 tetrahedra.

HfH2 is Fluorite-like structured and crystallizes in the tetragonal I4/mmm space group. Hf(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. All Hf(1)-H(1) bond lengths are 2.04 Å. H(1) is bonded to four equivalent Hf(1) atoms to form a mixture of corner and edge-sharing HHf4 tetrahedra.

[CIF] data_HfH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.254 _cell_length_b 3.254 _cell_length_c 3.254 _cell_angle_alpha 97.544 _cell_angle_beta 115.744 _cell_angle_gamma 115.744 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfH2 _chemical_formula_sum 'Hf1 H2' _cell_volume 25.698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.000 0.000 0.000 1.0 H H1 1 0.500 0.250 0.750 1.0 H H2 1 0.500 0.750 0.250 1.0 [/CIF]

UCO7CO2

P2_1/c

monoclinic

UCO7CO2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbon dioxide molecules and two UCO7 clusters. In each UCO7 cluster, U(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(7) atom. C(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(8) atom. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a water-like geometry to one U(1) and one O(9) atom. In the second O site, O(8) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(1) is bonded in a single-bond geometry to one U(1) atom. In the fourth O site, O(9) is bonded in a single-bond geometry to one O(7) atom. In the fifth O site, O(2) is bonded in a single-bond geometry to one U(1) atom. In the sixth O site, O(3) is bonded in a distorted linear geometry to one U(1) and one C(1) atom. In the seventh O site, O(4) is bonded in a distorted linear geometry to one U(1) and one C(1) atom.

UCO7CO2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbon dioxide molecules and two UCO7 clusters. In each UCO7 cluster, U(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(7) atom. The U(1)-O(1) bond length is 1.81 Å. The U(1)-O(2) bond length is 1.80 Å. The U(1)-O(3) bond length is 2.16 Å. The U(1)-O(4) bond length is 2.15 Å. The U(1)-O(7) bond length is 2.88 Å. C(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(8) atom. The C(1)-O(3) bond length is 1.33 Å. The C(1)-O(4) bond length is 1.33 Å. The C(1)-O(8) bond length is 1.23 Å. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a water-like geometry to one U(1) and one O(9) atom. The O(7)-O(9) bond length is 1.24 Å. In the second O site, O(8) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(1) is bonded in a single-bond geometry to one U(1) atom. In the fourth O site, O(9) is bonded in a single-bond geometry to one O(7) atom. In the fifth O site, O(2) is bonded in a single-bond geometry to one U(1) atom. In the sixth O site, O(3) is bonded in a distorted linear geometry to one U(1) and one C(1) atom. In the seventh O site, O(4) is bonded in a distorted linear geometry to one U(1) and one C(1) atom.

[CIF] data_UC2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.941 _cell_length_b 9.630 _cell_length_c 14.612 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 98.632 _symmetry_Int_Tables_number 1 _chemical_formula_structural UC2O9 _chemical_formula_sum 'U4 C8 O36' _cell_volume 826.473 _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 U U0 1 0.660 0.278 0.567 1.0 U U1 1 0.340 0.222 0.067 1.0 U U2 1 0.340 0.722 0.433 1.0 U U3 1 0.660 0.778 0.933 1.0 C C4 1 0.609 0.447 0.362 1.0 C C5 1 0.391 0.053 0.862 1.0 C C6 1 0.391 0.553 0.638 1.0 C C7 1 0.609 0.947 0.138 1.0 C C8 1 0.001 0.063 0.405 1.0 C C9 1 0.999 0.437 0.905 1.0 C C10 1 0.999 0.937 0.595 1.0 C C11 1 0.001 0.563 0.095 1.0 O O12 1 0.407 0.147 0.560 1.0 O O13 1 0.593 0.353 0.060 1.0 O O14 1 0.593 0.853 0.440 1.0 O O15 1 0.407 0.647 0.940 1.0 O O16 1 0.936 0.381 0.582 1.0 O O17 1 0.064 0.119 0.082 1.0 O O18 1 0.064 0.619 0.418 1.0 O O19 1 0.936 0.881 0.918 1.0 O O20 1 0.599 0.364 0.435 1.0 O O21 1 0.401 0.136 0.935 1.0 O O22 1 0.401 0.636 0.565 1.0 O O23 1 0.599 0.864 0.065 1.0 O O24 1 0.491 0.439 0.626 1.0 O O25 1 0.509 0.061 0.126 1.0 O O26 1 0.509 0.561 0.374 1.0 O O27 1 0.491 0.939 0.874 1.0 O O28 1 0.895 0.140 0.443 1.0 O O29 1 0.105 0.360 0.943 1.0 O O30 1 0.105 0.860 0.557 1.0 O O31 1 0.895 0.640 0.057 1.0 O O32 1 0.888 0.011 0.631 1.0 O O33 1 0.112 0.489 0.131 1.0 O O34 1 0.112 0.989 0.369 1.0 O O35 1 0.888 0.511 0.869 1.0 O O36 1 0.777 0.213 0.752 1.0 O O37 1 0.223 0.287 0.252 1.0 O O38 1 0.223 0.787 0.248 1.0 O O39 1 0.777 0.713 0.748 1.0 O O40 1 0.302 0.078 0.789 1.0 O O41 1 0.698 0.422 0.289 1.0 O O42 1 0.698 0.922 0.211 1.0 O O43 1 0.302 0.578 0.711 1.0 O O44 1 0.984 0.244 0.765 1.0 O O45 1 0.016 0.256 0.265 1.0 O O46 1 0.016 0.756 0.235 1.0 O O47 1 0.984 0.744 0.735 1.0 [/CIF]

Zn2GeSe4

I-42m

tetragonal

Zn2GeSe4 crystallizes in the tetragonal I-42m space group. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra and corners with four equivalent Ge(1)Se4 tetrahedra. Ge(1) is bonded to four equivalent Se(1) atoms to form GeSe4 tetrahedra that share corners with eight equivalent Zn(1)Se4 tetrahedra. Se(1) is bonded in a trigonal non-coplanar geometry to two equivalent Zn(1) and one Ge(1) atom.

Zn2GeSe4 crystallizes in the tetragonal I-42m space group. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra and corners with four equivalent Ge(1)Se4 tetrahedra. All Zn(1)-Se(1) bond lengths are 2.46 Å. Ge(1) is bonded to four equivalent Se(1) atoms to form GeSe4 tetrahedra that share corners with eight equivalent Zn(1)Se4 tetrahedra. All Ge(1)-Se(1) bond lengths are 2.37 Å. Se(1) is bonded in a trigonal non-coplanar geometry to two equivalent Zn(1) and one Ge(1) atom.

[CIF] data_Zn2GeSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.056 _cell_length_b 10.446 _cell_length_c 6.650 _cell_angle_alpha 29.516 _cell_angle_beta 52.715 _cell_angle_gamma 39.535 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2GeSe4 _chemical_formula_sum 'Zn2 Ge1 Se4' _cell_volume 171.644 _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 Zn Zn0 1 0.000 0.000 0.000 1.0 Zn Zn1 1 0.500 1.000 1.000 1.0 Ge Ge2 1 0.250 0.500 1.000 1.0 Se Se3 1 0.385 0.500 0.233 1.0 Se Se4 1 0.115 0.003 0.264 1.0 Se Se5 1 0.882 0.500 0.233 1.0 Se Se6 1 0.618 0.997 0.270 1.0 [/CIF]

V6SiC

Pm-3

cubic

V6SiC crystallizes in the cubic Pm-3 space group. V(1) is bonded in a 6-coordinate geometry to two equivalent V(1), two equivalent Si(1), and two equivalent C(1) atoms. Si(1) is bonded to twelve equivalent V(1) atoms to form SiV12 cuboctahedra that share edges with six equivalent Si(1)V12 cuboctahedra and faces with eight equivalent C(1)V12 cuboctahedra. C(1) is bonded to twelve equivalent V(1) atoms to form CV12 cuboctahedra that share edges with six equivalent C(1)V12 cuboctahedra and faces with eight equivalent Si(1)V12 cuboctahedra.

V6SiC crystallizes in the cubic Pm-3 space group. V(1) is bonded in a 6-coordinate geometry to two equivalent V(1), two equivalent Si(1), and two equivalent C(1) atoms. There is one shorter (2.22 Å) and one longer (2.35 Å) V(1)-V(1) bond length. Both V(1)-Si(1) bond lengths are 2.57 Å. Both V(1)-C(1) bond lengths are 2.54 Å. Si(1) is bonded to twelve equivalent V(1) atoms to form SiV12 cuboctahedra that share edges with six equivalent Si(1)V12 cuboctahedra and faces with eight equivalent C(1)V12 cuboctahedra. C(1) is bonded to twelve equivalent V(1) atoms to form CV12 cuboctahedra that share edges with six equivalent C(1)V12 cuboctahedra and faces with eight equivalent Si(1)V12 cuboctahedra.

[CIF] data_V6SiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.575 _cell_length_b 4.575 _cell_length_c 4.575 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6SiC _chemical_formula_sum 'V6 Si1 C1' _cell_volume 95.728 _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 0.500 0.743 1.0 V V1 1 0.500 0.257 0.000 1.0 V V2 1 0.743 0.000 0.500 1.0 V V3 1 0.000 0.500 0.257 1.0 V V4 1 0.500 0.743 0.000 1.0 V V5 1 0.257 0.000 0.500 1.0 Si Si6 1 0.000 0.000 0.000 1.0 C C7 1 0.500 0.500 0.500 1.0 [/CIF]

NaGd3GeS7

P6_3

hexagonal

NaGd3GeS7 crystallizes in the hexagonal P6_3 space group. Na(1) is bonded to six equivalent S(2) atoms to form face-sharing NaS6 octahedra. Gd(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(3), and four equivalent S(2) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to three equivalent Gd(1) and one Ge(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Na(1) and four equivalent Gd(1) atoms. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd(1) and one Ge(1) atom.

NaGd3GeS7 crystallizes in the hexagonal P6_3 space group. Na(1) is bonded to six equivalent S(2) atoms to form face-sharing NaS6 octahedra. There are three shorter (2.71 Å) and three longer (2.74 Å) Na(1)-S(2) bond lengths. Gd(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(3), and four equivalent S(2) atoms. The Gd(1)-S(1) bond length is 2.94 Å. There are a spread of Gd(1)-S(3) bond distances ranging from 2.83-3.05 Å. There are a spread of Gd(1)-S(2) bond distances ranging from 2.83-3.32 Å. Ge(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(3) atoms. The Ge(1)-S(1) bond length is 2.22 Å. All Ge(1)-S(3) bond lengths are 2.25 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to three equivalent Gd(1) and one Ge(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Na(1) and four equivalent Gd(1) atoms. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd(1) and one Ge(1) atom.

[CIF] data_NaGd3GeS7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.026 _cell_length_b 10.026 _cell_length_c 5.895 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaGd3GeS7 _chemical_formula_sum 'Na2 Gd6 Ge2 S14' _cell_volume 513.165 _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 0.000 0.467 1.0 Na Na1 1 0.000 0.000 0.967 1.0 Gd Gd2 1 0.774 0.136 0.755 1.0 Gd Gd3 1 0.362 0.226 0.755 1.0 Gd Gd4 1 0.864 0.638 0.755 1.0 Gd Gd5 1 0.226 0.864 0.255 1.0 Gd Gd6 1 0.638 0.774 0.255 1.0 Gd Gd7 1 0.136 0.362 0.255 1.0 Ge Ge8 1 0.667 0.333 0.334 1.0 Ge Ge9 1 0.333 0.667 0.834 1.0 S S10 1 0.667 0.333 0.958 1.0 S S11 1 0.333 0.667 0.458 1.0 S S12 1 0.738 0.839 0.711 1.0 S S13 1 0.101 0.262 0.711 1.0 S S14 1 0.161 0.899 0.711 1.0 S S15 1 0.262 0.161 0.211 1.0 S S16 1 0.899 0.738 0.211 1.0 S S17 1 0.839 0.101 0.211 1.0 S S18 1 0.580 0.479 0.495 1.0 S S19 1 0.900 0.420 0.495 1.0 S S20 1 0.521 0.100 0.495 1.0 S S21 1 0.420 0.521 0.995 1.0 S S22 1 0.100 0.580 0.995 1.0 S S23 1 0.479 0.900 0.995 1.0 [/CIF]

Ba3(TaN2)2

C2/c

monoclinic

Ba3(TaN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a distorted hexagonal planar geometry to two equivalent N(1) and four equivalent N(2) atoms. Ta(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ta(1) atoms.

Ba3(TaN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. Both Ba(1)-N(2) bond lengths are 3.03 Å. There are a spread of Ba(1)-N(1) bond distances ranging from 2.81-3.13 Å. In the second Ba site, Ba(2) is bonded in a distorted hexagonal planar geometry to two equivalent N(1) and four equivalent N(2) atoms. Both Ba(2)-N(1) bond lengths are 3.35 Å. All Ba(2)-N(2) bond lengths are 3.13 Å. Ta(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN4 tetrahedra. There is one shorter (1.98 Å) and one longer (2.11 Å) Ta(1)-N(1) bond length. Both Ta(1)-N(2) bond lengths are 1.98 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ta(1) atoms.

[CIF] data_Ba3(TaN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.902 _cell_length_b 8.036 _cell_length_c 5.993 _cell_angle_alpha 90.000 _cell_angle_beta 72.294 _cell_angle_gamma 113.939 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3(TaN2)2 _chemical_formula_sum 'Ba6 Ta4 N8' _cell_volume 410.999 _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 0.262 0.958 0.116 1.0 Ba Ba1 1 0.738 0.696 0.384 1.0 Ba Ba2 1 0.738 0.042 0.884 1.0 Ba Ba3 1 0.262 0.304 0.616 1.0 Ba Ba4 1 0.000 0.659 0.750 1.0 Ba Ba5 1 0.000 0.341 0.250 1.0 Ta Ta6 1 0.594 0.199 0.454 1.0 Ta Ta7 1 0.406 0.605 0.046 1.0 Ta Ta8 1 0.406 0.801 0.546 1.0 Ta Ta9 1 0.594 0.395 0.954 1.0 N N10 1 0.355 0.015 0.575 1.0 N N11 1 0.645 0.660 0.925 1.0 N N12 1 0.645 0.985 0.425 1.0 N N13 1 0.355 0.340 0.075 1.0 N N14 1 0.715 0.357 0.644 1.0 N N15 1 0.285 0.642 0.856 1.0 N N16 1 0.285 0.643 0.356 1.0 N N17 1 0.715 0.358 0.144 1.0 [/CIF]

Ba3TaN3

P6_3/m

hexagonal

Ba3TaN3 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Ta(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Ta(1) atom.

Ba3TaN3 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. There is one shorter (2.77 Å) and three longer (2.95 Å) Ba(1)-N(1) bond lengths. Ta(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. All Ta(1)-N(1) bond lengths are 1.95 Å. N(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Ta(1) atom.

[CIF] data_Ba3TaN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.367 _cell_length_b 8.367 _cell_length_c 5.859 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3TaN3 _chemical_formula_sum 'Ba6 Ta2 N6' _cell_volume 355.218 _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 0.888 0.638 0.250 1.0 Ba Ba1 1 0.750 0.112 0.250 1.0 Ba Ba2 1 0.362 0.250 0.250 1.0 Ba Ba3 1 0.112 0.362 0.750 1.0 Ba Ba4 1 0.250 0.888 0.750 1.0 Ba Ba5 1 0.638 0.750 0.750 1.0 Ta Ta6 1 0.667 0.333 0.750 1.0 Ta Ta7 1 0.333 0.667 0.250 1.0 N N8 1 0.860 0.592 0.750 1.0 N N9 1 0.732 0.140 0.750 1.0 N N10 1 0.408 0.268 0.750 1.0 N N11 1 0.140 0.408 0.250 1.0 N N12 1 0.268 0.860 0.250 1.0 N N13 1 0.592 0.732 0.250 1.0 [/CIF]

Rb2LiYbCl6

Fm-3m

cubic

Rb2LiYbCl6 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 Li(1)Cl6 octahedra, and faces with four equivalent Yb(1)Cl6 octahedra. Li(1) is bonded to six equivalent Cl(1) atoms to form LiCl6 octahedra that share corners with six equivalent Yb(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Yb(1) is bonded to six equivalent Cl(1) atoms to form YbCl6 octahedra that share corners with six equivalent Li(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 Li(1), and one Yb(1) atom.

Rb2LiYbCl6 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 Li(1)Cl6 octahedra, and faces with four equivalent Yb(1)Cl6 octahedra. All Rb(1)-Cl(1) bond lengths are 3.70 Å. Li(1) is bonded to six equivalent Cl(1) atoms to form LiCl6 octahedra that share corners with six equivalent Yb(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-Cl(1) bond lengths are 2.55 Å. Yb(1) is bonded to six equivalent Cl(1) atoms to form YbCl6 octahedra that share corners with six equivalent Li(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Yb(1)-Cl(1) bond lengths are 2.68 Å. Cl(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Li(1), and one Yb(1) atom.

[CIF] data_Rb2LiYbCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.399 _cell_length_b 7.399 _cell_length_c 7.399 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2LiYbCl6 _chemical_formula_sum 'Rb2 Li1 Yb1 Cl6' _cell_volume 286.371 _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 0.250 0.250 0.250 1.0 Rb Rb1 1 0.750 0.750 0.750 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Yb Yb3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.744 0.256 0.256 1.0 Cl Cl5 1 0.256 0.744 0.744 1.0 Cl Cl6 1 0.256 0.744 0.256 1.0 Cl Cl7 1 0.744 0.256 0.744 1.0 Cl Cl8 1 0.256 0.256 0.744 1.0 Cl Cl9 1 0.744 0.744 0.256 1.0 [/CIF]

Li3Mn4(BO3)4

P-1

triclinic

Li3Mn4(BO3)4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form LiO4 trigonal pyramids that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Mn(1)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(4), and one O(8) atom to form LiO4 trigonal pyramids that share a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(2), one O(6), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(4)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(11), one O(2), one O(5), one O(7), and one O(8) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, corners with two equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Mn(1)O5 trigonal bipyramid, an edgeedge with one Mn(3)O5 trigonal bipyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. In the third Mn site, Mn(3) is bonded to one O(11), one O(3), one O(5), and two equivalent O(1) atoms to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(3)O5 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(4), one O(6), and two equivalent O(12) atoms to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Mn(1)O5 trigonal bipyramid, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(2), and one O(8) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(7), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mn(3) and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Mn(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Mn(4), and one B(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Mn(2), one Mn(3), and one B(1) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the sixth O site, O(6) is bonded in a distorted tetrahedral geometry to one Li(2), one Mn(1), one Mn(4), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Mn(2), and one B(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Mn(2), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one B(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(4), and one B(3) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Mn(2), one Mn(3), and one B(4) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Mn(4), and one B(1) atom.

Li3Mn4(BO3)4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form LiO4 trigonal pyramids that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(4) bond length is 1.92 Å. The Li(1)-O(5) bond length is 1.97 Å. The Li(1)-O(8) bond length is 2.06 Å. In the second Li site, Li(2) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Mn(1)O5 trigonal bipyramid. The Li(2)-O(3) bond length is 1.91 Å. The Li(2)-O(6) bond length is 2.02 Å. The Li(2)-O(7) bond length is 2.10 Å. The Li(2)-O(9) bond length is 1.99 Å. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(4), and one O(8) atom to form LiO4 trigonal pyramids that share a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. The Li(3)-O(11) bond length is 1.97 Å. The Li(3)-O(12) bond length is 1.98 Å. The Li(3)-O(4) bond length is 2.04 Å. The Li(3)-O(8) bond length is 1.92 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(2), one O(6), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(4)O5 trigonal bipyramid. The Mn(1)-O(10) bond length is 2.01 Å. The Mn(1)-O(2) bond length is 2.10 Å. The Mn(1)-O(6) bond length is 2.10 Å. The Mn(1)-O(7) bond length is 2.14 Å. The Mn(1)-O(9) bond length is 2.01 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(2), one O(5), one O(7), and one O(8) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, corners with two equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Mn(1)O5 trigonal bipyramid, an edgeedge with one Mn(3)O5 trigonal bipyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. The Mn(2)-O(11) bond length is 2.19 Å. The Mn(2)-O(2) bond length is 2.31 Å. The Mn(2)-O(5) bond length is 2.14 Å. The Mn(2)-O(7) bond length is 2.11 Å. The Mn(2)-O(8) bond length is 2.10 Å. In the third Mn site, Mn(3) is bonded to one O(11), one O(3), one O(5), and two equivalent O(1) atoms to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(3)O5 trigonal bipyramid. The Mn(3)-O(11) bond length is 2.19 Å. The Mn(3)-O(3) bond length is 2.10 Å. The Mn(3)-O(5) bond length is 2.13 Å. There is one shorter (2.09 Å) and one longer (2.10 Å) Mn(3)-O(1) bond length. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(4), one O(6), and two equivalent O(12) atoms to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Mn(1)O5 trigonal bipyramid, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. The Mn(4)-O(10) bond length is 2.12 Å. The Mn(4)-O(4) bond length is 2.11 Å. The Mn(4)-O(6) bond length is 2.22 Å. There is one shorter (2.16 Å) and one longer (2.28 Å) Mn(4)-O(12) bond length. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(3), and one O(5) atom. The B(1)-O(12) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.37 Å. The B(1)-O(5) bond length is 1.43 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. The B(2)-O(1) bond length is 1.39 Å. The B(2)-O(4) bond length is 1.38 Å. The B(2)-O(6) bond length is 1.40 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(2), and one O(8) atom. The B(3)-O(10) bond length is 1.39 Å. The B(3)-O(2) bond length is 1.39 Å. The B(3)-O(8) bond length is 1.38 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(7), and one O(9) atom. The B(4)-O(11) bond length is 1.40 Å. The B(4)-O(7) bond length is 1.42 Å. The B(4)-O(9) bond length is 1.37 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mn(3) and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Mn(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Mn(4), and one B(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Mn(2), one Mn(3), and one B(1) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the sixth O site, O(6) is bonded in a distorted tetrahedral geometry to one Li(2), one Mn(1), one Mn(4), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Mn(2), and one B(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Mn(2), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one B(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(4), and one B(3) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Mn(2), one Mn(3), and one B(4) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Mn(4), and one B(1) atom.

[CIF] data_Li3Mn4(BO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.870 _cell_length_b 7.954 _cell_length_c 9.117 _cell_angle_alpha 110.442 _cell_angle_beta 109.467 _cell_angle_gamma 83.440 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Mn4(BO3)4 _chemical_formula_sum 'Li6 Mn8 B8 O24' _cell_volume 504.198 _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 0.676 0.016 0.728 1.0 Li Li1 1 0.161 0.503 0.731 1.0 Li Li2 1 0.422 0.260 0.221 1.0 Li Li3 1 0.578 0.740 0.779 1.0 Li Li4 1 0.839 0.497 0.269 1.0 Li Li5 1 0.324 0.984 0.272 1.0 Mn Mn6 1 0.034 0.211 0.433 1.0 Mn Mn7 1 0.470 0.287 0.582 1.0 Mn Mn8 1 0.787 0.468 0.922 1.0 Mn Mn9 1 0.279 0.970 0.914 1.0 Mn Mn10 1 0.721 0.030 0.086 1.0 Mn Mn11 1 0.213 0.532 0.078 1.0 Mn Mn12 1 0.530 0.713 0.418 1.0 Mn Mn13 1 0.966 0.789 0.567 1.0 B B14 1 0.468 0.292 0.913 1.0 B B15 1 0.050 0.225 0.110 1.0 B B16 1 0.708 0.042 0.412 1.0 B B17 1 0.206 0.523 0.407 1.0 B B18 1 0.794 0.477 0.593 1.0 B B19 1 0.292 0.958 0.588 1.0 B B20 1 0.950 0.775 0.890 1.0 B B21 1 0.532 0.708 0.087 1.0 O O22 1 0.022 0.336 0.016 1.0 O O23 1 0.267 0.055 0.481 1.0 O O24 1 0.328 0.409 0.889 1.0 O O25 1 0.193 0.108 0.121 1.0 O O26 1 0.590 0.260 0.821 1.0 O O27 1 0.069 0.758 0.800 1.0 O O28 1 0.225 0.420 0.511 1.0 O O29 1 0.553 0.141 0.377 1.0 O O30 1 0.066 0.640 0.385 1.0 O O31 1 0.834 0.028 0.332 1.0 O O32 1 0.330 0.498 0.321 1.0 O O33 1 0.489 0.191 0.017 1.0 O O34 1 0.511 0.809 0.983 1.0 O O35 1 0.670 0.502 0.679 1.0 O O36 1 0.166 0.972 0.668 1.0 O O37 1 0.934 0.360 0.615 1.0 O O38 1 0.447 0.859 0.623 1.0 O O39 1 0.775 0.580 0.489 1.0 O O40 1 0.931 0.242 0.200 1.0 O O41 1 0.410 0.740 0.179 1.0 O O42 1 0.807 0.892 0.879 1.0 O O43 1 0.672 0.591 0.111 1.0 O O44 1 0.733 0.945 0.519 1.0 O O45 1 0.978 0.664 0.984 1.0 [/CIF]

PrMn2

P6_3/mmc

hexagonal

PrMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Pr(1) is bonded in a 16-coordinate geometry to four equivalent Pr(1), three equivalent Mn(1), and nine equivalent Mn(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent Pr(1) and six equivalent Mn(2) atoms to form a mixture of edge, corner, and face-sharing MnPr6Mn6 cuboctahedra. In the second Mn site, Mn(2) is bonded to six equivalent Pr(1), two equivalent Mn(1), and four equivalent Mn(2) atoms to form a mixture of edge, corner, and face-sharing MnPr6Mn6 cuboctahedra.

PrMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Pr(1) is bonded in a 16-coordinate geometry to four equivalent Pr(1), three equivalent Mn(1), and nine equivalent Mn(2) atoms. There is one shorter (3.24 Å) and three longer (3.35 Å) Pr(1)-Pr(1) bond lengths. All Pr(1)-Mn(1) bond lengths are 3.24 Å. There are three shorter (3.07 Å) and six longer (3.22 Å) Pr(1)-Mn(2) bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent Pr(1) and six equivalent Mn(2) atoms to form a mixture of edge, corner, and face-sharing MnPr6Mn6 cuboctahedra. All Mn(1)-Mn(2) bond lengths are 2.61 Å. In the second Mn site, Mn(2) is bonded to six equivalent Pr(1), two equivalent Mn(1), and four equivalent Mn(2) atoms to form a mixture of edge, corner, and face-sharing MnPr6Mn6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.87 Å) Mn(2)-Mn(2) bond lengths.

[CIF] data_PrMn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.555 _cell_length_b 5.555 _cell_length_c 8.407 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.972 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrMn2 _chemical_formula_sum 'Pr4 Mn8' _cell_volume 224.724 _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 Pr Pr0 1 0.667 0.333 0.557 1.0 Pr Pr1 1 0.333 0.667 0.443 1.0 Pr Pr2 1 0.333 0.667 0.057 1.0 Pr Pr3 1 0.667 0.333 0.943 1.0 Mn Mn4 1 0.000 0.000 0.500 1.0 Mn Mn5 1 0.000 0.000 0.000 1.0 Mn Mn6 1 0.161 0.322 0.750 1.0 Mn Mn7 1 0.161 0.839 0.750 1.0 Mn Mn8 1 0.678 0.839 0.750 1.0 Mn Mn9 1 0.839 0.678 0.250 1.0 Mn Mn10 1 0.839 0.161 0.250 1.0 Mn Mn11 1 0.322 0.161 0.250 1.0 [/CIF]

AgIn2Se3Cl

R-3m

trigonal

AgIn2Se3Cl is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ag(1) is bonded to three equivalent Se(1) and one Cl(1) atom to form AgSe3Cl trigonal pyramids that share corners with three equivalent In(1)Se6 octahedra and corners with nine equivalent In(2)Se4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Ag(1)Se3Cl trigonal pyramids and edges with six equivalent In(2)Se4Cl2 octahedra. In the second In site, In(2) is bonded to four equivalent Se(1) and two equivalent Cl(1) atoms to form InSe4Cl2 octahedra that share corners with six equivalent Ag(1)Se3Cl trigonal pyramids, edges with two equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se4Cl2 octahedra. Se(1) is bonded in a rectangular see-saw-like geometry to one Ag(1), one In(1), and two equivalent In(2) atoms. Cl(1) is bonded in a rectangular see-saw-like geometry to one Ag(1) and three equivalent In(2) atoms.

AgIn2Se3Cl is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ag(1) is bonded to three equivalent Se(1) and one Cl(1) atom to form AgSe3Cl trigonal pyramids that share corners with three equivalent In(1)Se6 octahedra and corners with nine equivalent In(2)Se4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. All Ag(1)-Se(1) bond lengths are 2.61 Å. The Ag(1)-Cl(1) bond length is 2.92 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Ag(1)Se3Cl trigonal pyramids and edges with six equivalent In(2)Se4Cl2 octahedra. All In(1)-Se(1) bond lengths are 2.78 Å. In the second In site, In(2) is bonded to four equivalent Se(1) and two equivalent Cl(1) atoms to form InSe4Cl2 octahedra that share corners with six equivalent Ag(1)Se3Cl trigonal pyramids, edges with two equivalent In(1)Se6 octahedra, and edges with four equivalent In(2)Se4Cl2 octahedra. All In(2)-Se(1) bond lengths are 2.74 Å. Both In(2)-Cl(1) bond lengths are 2.87 Å. Se(1) is bonded in a rectangular see-saw-like geometry to one Ag(1), one In(1), and two equivalent In(2) atoms. Cl(1) is bonded in a rectangular see-saw-like geometry to one Ag(1) and three equivalent In(2) atoms.

[CIF] data_In2AgSe3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.069 _cell_length_b 8.069 _cell_length_c 8.069 _cell_angle_alpha 61.137 _cell_angle_beta 61.137 _cell_angle_gamma 61.137 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2AgSe3Cl _chemical_formula_sum 'In4 Ag2 Se6 Cl2' _cell_volume 380.963 _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 In In0 1 0.000 0.000 0.000 1.0 In In1 1 0.000 0.500 0.000 1.0 In In2 1 0.500 0.000 0.000 1.0 In In3 1 0.000 0.000 0.500 1.0 Ag Ag4 1 0.602 0.602 0.602 1.0 Ag Ag5 1 0.398 0.398 0.398 1.0 Se Se6 1 0.241 0.784 0.241 1.0 Se Se7 1 0.784 0.241 0.241 1.0 Se Se8 1 0.241 0.241 0.784 1.0 Se Se9 1 0.759 0.216 0.759 1.0 Se Se10 1 0.216 0.759 0.759 1.0 Se Se11 1 0.759 0.759 0.216 1.0 Cl Cl12 1 0.249 0.249 0.249 1.0 Cl Cl13 1 0.751 0.751 0.751 1.0 [/CIF]

NaRh(NO2)6N2

Cm

monoclinic

NaRh(NO2)6N2 crystallizes in the monoclinic Cm space group. The structure consists of four ammonia atoms inside a NaRh(NO2)6 framework. In the NaRh(NO2)6 framework, Na(1) is bonded in a cuboctahedral geometry to one O(3), one O(6), one O(7), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Rh(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Rh(1), one O(3), and one O(7) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Rh(1) and two equivalent O(1) atoms. In the third N site, N(3) is bonded in a trigonal planar geometry to one Rh(1), one O(2), and one O(5) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Rh(1), one O(6), and one O(8) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Rh(1) and two equivalent O(4) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Na(1) and one N(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Na(1) and one N(3) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Na(1) and one N(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Na(1) and one N(5) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Na(1) and one N(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Na(1) and one N(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Na(1) and one N(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Na(1) and one N(4) atom.

NaRh(NO2)6N2 crystallizes in the monoclinic Cm space group. The structure consists of four ammonia atoms inside a NaRh(NO2)6 framework. In the NaRh(NO2)6 framework, Na(1) is bonded in a cuboctahedral geometry to one O(3), one O(6), one O(7), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. The Na(1)-O(3) bond length is 2.93 Å. The Na(1)-O(6) bond length is 2.93 Å. The Na(1)-O(7) bond length is 2.88 Å. The Na(1)-O(8) bond length is 2.88 Å. Both Na(1)-O(1) bond lengths are 2.90 Å. Both Na(1)-O(2) bond lengths are 2.90 Å. Both Na(1)-O(4) bond lengths are 2.90 Å. Both Na(1)-O(5) bond lengths are 2.90 Å. Rh(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. The Rh(1)-N(1) bond length is 2.12 Å. The Rh(1)-N(2) bond length is 2.12 Å. The Rh(1)-N(4) bond length is 2.13 Å. The Rh(1)-N(5) bond length is 2.13 Å. Both Rh(1)-N(3) bond lengths are 2.13 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Rh(1), one O(3), and one O(7) atom. The N(1)-O(3) bond length is 1.23 Å. The N(1)-O(7) bond length is 1.23 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Rh(1) and two equivalent O(1) atoms. Both N(2)-O(1) bond lengths are 1.23 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Rh(1), one O(2), and one O(5) atom. The N(3)-O(2) bond length is 1.23 Å. The N(3)-O(5) bond length is 1.23 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Rh(1), one O(6), and one O(8) atom. The N(4)-O(6) bond length is 1.23 Å. The N(4)-O(8) bond length is 1.23 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Rh(1) and two equivalent O(4) atoms. Both N(5)-O(4) bond lengths are 1.23 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Na(1) and one N(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Na(1) and one N(3) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Na(1) and one N(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Na(1) and one N(5) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Na(1) and one N(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Na(1) and one N(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Na(1) and one N(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Na(1) and one N(4) atom.

[CIF] data_NaRh(N2O3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.612 _cell_length_b 7.612 _cell_length_c 7.543 _cell_angle_alpha 60.311 _cell_angle_beta 60.311 _cell_angle_gamma 89.933 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaRh(N2O3)4 _chemical_formula_sum 'Na1 Rh1 N8 O12' _cell_volume 312.090 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.500 0.500 0.999 1.0 Rh Rh1 1 1.000 1.000 0.998 1.0 N N2 1 0.194 0.194 0.604 1.0 N N3 1 0.808 0.808 0.988 1.0 N N4 1 0.801 0.196 0.997 1.0 N N5 1 0.803 0.803 0.394 1.0 N N6 1 0.197 0.197 0.999 1.0 N N7 1 0.196 0.801 0.997 1.0 N N8 1 0.729 0.272 0.456 1.0 N N9 1 0.272 0.729 0.456 1.0 O O10 1 0.655 0.858 0.985 1.0 O O11 1 0.851 0.353 0.794 1.0 O O12 1 0.146 0.146 0.496 1.0 O O13 1 0.352 0.149 0.999 1.0 O O14 1 0.142 0.642 0.200 1.0 O O15 1 0.853 0.853 0.499 1.0 O O16 1 0.149 0.352 0.999 1.0 O O17 1 0.642 0.142 0.200 1.0 O O18 1 0.858 0.655 0.985 1.0 O O19 1 0.353 0.851 0.794 1.0 O O20 1 0.347 0.347 0.501 1.0 O O21 1 0.650 0.650 0.499 1.0 [/CIF]

MgLa2(NiO3)2

R3

trigonal

MgLa2(NiO3)2 crystallizes in the trigonal R3 space group. Mg(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second La site, La(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted trigonal planar geometry to three equivalent O(2) atoms. In the second Ni site, Ni(2) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one La(1), one La(2), and one Ni(2) atom to form distorted OLa2MgNi trigonal pyramids that share corners with four equivalent O(1)La2MgNi trigonal pyramids, corners with seven equivalent O(2)La2Ni2 trigonal pyramids, an edgeedge with one O(2)La2Ni2 trigonal pyramid, and edges with two equivalent O(1)La2MgNi trigonal pyramids. In the second O site, O(2) is bonded to one La(1), one La(2), one Ni(1), and one Ni(2) atom to form distorted OLa2Ni2 trigonal pyramids that share corners with four equivalent O(2)La2Ni2 trigonal pyramids, corners with seven equivalent O(1)La2MgNi trigonal pyramids, an edgeedge with one O(1)La2MgNi trigonal pyramid, and edges with two equivalent O(2)La2Ni2 trigonal pyramids.

MgLa2(NiO3)2 crystallizes in the trigonal R3 space group. Mg(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. All Mg(1)-O(1) bond lengths are 1.94 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All La(1)-O(1) bond lengths are 2.35 Å. All La(1)-O(2) bond lengths are 2.53 Å. In the second La site, La(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All La(2)-O(1) bond lengths are 2.51 Å. All La(2)-O(2) bond lengths are 2.40 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted trigonal planar geometry to three equivalent O(2) atoms. All Ni(1)-O(2) bond lengths are 1.88 Å. In the second Ni site, Ni(2) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. All Ni(2)-O(1) bond lengths are 2.13 Å. All Ni(2)-O(2) bond lengths are 2.22 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one La(1), one La(2), and one Ni(2) atom to form distorted OLa2MgNi trigonal pyramids that share corners with four equivalent O(1)La2MgNi trigonal pyramids, corners with seven equivalent O(2)La2Ni2 trigonal pyramids, an edgeedge with one O(2)La2Ni2 trigonal pyramid, and edges with two equivalent O(1)La2MgNi trigonal pyramids. In the second O site, O(2) is bonded to one La(1), one La(2), one Ni(1), and one Ni(2) atom to form distorted OLa2Ni2 trigonal pyramids that share corners with four equivalent O(2)La2Ni2 trigonal pyramids, corners with seven equivalent O(1)La2MgNi trigonal pyramids, an edgeedge with one O(1)La2MgNi trigonal pyramid, and edges with two equivalent O(2)La2Ni2 trigonal pyramids.

[CIF] data_La2Mg(NiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.257 _cell_length_b 6.255 _cell_length_c 6.258 _cell_angle_alpha 55.302 _cell_angle_beta 55.308 _cell_angle_gamma 55.324 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Mg(NiO3)2 _chemical_formula_sum 'La2 Mg1 Ni2 O6' _cell_volume 154.305 _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 0.782 0.781 0.781 1.0 La La1 1 0.191 0.190 0.190 1.0 Mg Mg2 1 0.418 0.417 0.417 1.0 Ni Ni3 1 0.588 0.587 0.586 1.0 Ni Ni4 1 0.989 0.988 0.989 1.0 O O5 1 0.338 0.766 0.113 1.0 O O6 1 0.767 0.113 0.337 1.0 O O7 1 0.114 0.337 0.766 1.0 O O8 1 0.638 0.217 0.842 1.0 O O9 1 0.844 0.637 0.217 1.0 O O10 1 0.218 0.843 0.637 1.0 [/CIF]

Ge(Ga)S4

Fdd2

orthorhombic

Ge(Ga)S4 crystallizes in the orthorhombic Fdd2 space group. Ga(1) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form GaS4 tetrahedra that share a cornercorner with one Ga(1)S4 tetrahedra and corners with three equivalent Ge(1)S4 tetrahedra. Ge(1) is bonded to one S(1), one S(3), one S(4), and one S(5) atom to form GeS4 tetrahedra that share a cornercorner with one Ge(1)S4 tetrahedra and corners with three equivalent Ga(1)S4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one Ga(1) and one Ge(1) atom. In the second S site, S(2) is bonded in a water-like geometry to two equivalent Ga(1) atoms. In the third S site, S(3) is bonded in a water-like geometry to two equivalent Ge(1) atoms. In the fourth S site, S(4) is bonded in a water-like geometry to one Ga(1) and one Ge(1) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one Ga(1) and one Ge(1) atom.

Ge(Ga)S4 crystallizes in the orthorhombic Fdd2 space group. Ga(1) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form GaS4 tetrahedra that share a cornercorner with one Ga(1)S4 tetrahedra and corners with three equivalent Ge(1)S4 tetrahedra. The Ga(1)-S(1) bond length is 2.28 Å. The Ga(1)-S(2) bond length is 2.29 Å. The Ga(1)-S(4) bond length is 2.29 Å. The Ga(1)-S(5) bond length is 2.31 Å. Ge(1) is bonded to one S(1), one S(3), one S(4), and one S(5) atom to form GeS4 tetrahedra that share a cornercorner with one Ge(1)S4 tetrahedra and corners with three equivalent Ga(1)S4 tetrahedra. The Ge(1)-S(1) bond length is 2.22 Å. The Ge(1)-S(3) bond length is 2.27 Å. The Ge(1)-S(4) bond length is 2.24 Å. The Ge(1)-S(5) bond length is 2.24 Å. There are five inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one Ga(1) and one Ge(1) atom. In the second S site, S(2) is bonded in a water-like geometry to two equivalent Ga(1) atoms. In the third S site, S(3) is bonded in a water-like geometry to two equivalent Ge(1) atoms. In the fourth S site, S(4) is bonded in a water-like geometry to one Ga(1) and one Ge(1) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one Ga(1) and one Ge(1) atom.

[CIF] data_GaGeS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.646 _cell_length_b 12.613 _cell_length_c 11.403 _cell_angle_alpha 63.315 _cell_angle_beta 63.013 _cell_angle_gamma 53.672 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaGeS4 _chemical_formula_sum 'Ga4 Ge4 S16' _cell_volume 1263.897 _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 Ga Ga0 1 0.907 0.724 0.311 1.0 Ga Ga1 1 0.724 0.907 0.058 1.0 Ga Ga2 1 0.192 0.939 0.526 1.0 Ga Ga3 1 0.939 0.192 0.343 1.0 Ge Ge4 1 0.027 0.843 0.438 1.0 Ge Ge5 1 0.843 0.027 0.691 1.0 Ge Ge6 1 0.812 0.559 0.223 1.0 Ge Ge7 1 0.559 0.812 0.407 1.0 S S8 1 0.082 0.669 0.378 1.0 S S9 1 0.669 0.082 0.871 1.0 S S10 1 0.872 0.379 0.168 1.0 S S11 1 0.379 0.872 0.581 1.0 S S12 1 0.890 0.890 0.110 1.0 S S13 1 0.863 0.863 0.637 1.0 S S14 1 0.613 0.613 0.387 1.0 S S15 1 0.140 0.140 0.360 1.0 S S16 1 0.710 0.788 0.481 1.0 S S17 1 0.966 0.032 0.270 1.0 S S18 1 0.788 0.710 0.021 1.0 S S19 1 0.032 0.966 0.732 1.0 S S20 1 0.980 0.518 0.284 1.0 S S21 1 0.229 0.769 0.462 1.0 S S22 1 0.518 0.980 0.218 1.0 S S23 1 0.769 0.229 0.540 1.0 [/CIF]

NpNdO3

Pm-3m

cubic

NpNdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Np(1) is bonded to twelve equivalent O(1) atoms to form NpO12 cuboctahedra that share corners with twelve equivalent Np(1)O12 cuboctahedra, faces with six equivalent Np(1)O12 cuboctahedra, and faces with eight equivalent Nd(1)O6 octahedra. Nd(1) is bonded to six equivalent O(1) atoms to form NdO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra and faces with eight equivalent Np(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a linear geometry to four equivalent Np(1) and two equivalent Nd(1) atoms.

NpNdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Np(1) is bonded to twelve equivalent O(1) atoms to form NpO12 cuboctahedra that share corners with twelve equivalent Np(1)O12 cuboctahedra, faces with six equivalent Np(1)O12 cuboctahedra, and faces with eight equivalent Nd(1)O6 octahedra. All Np(1)-O(1) bond lengths are 3.18 Å. Nd(1) is bonded to six equivalent O(1) atoms to form NdO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra and faces with eight equivalent Np(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Nd(1)-O(1) bond lengths are 2.25 Å. O(1) is bonded in a linear geometry to four equivalent Np(1) and two equivalent Nd(1) atoms.

[CIF] data_NdNpO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.495 _cell_length_b 4.495 _cell_length_c 4.495 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdNpO3 _chemical_formula_sum 'Nd1 Np1 O3' _cell_volume 90.833 _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 Nd Nd0 1 0.500 0.500 0.500 1.0 Np Np1 1 0.000 0.000 0.000 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]

Mg3V2O6

P1

triclinic

Mg3V2O6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(4), one O(6), and one O(9) atom. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one O(1), one O(18), one O(2), one O(23), and one O(24) atom. In the third Mg site, Mg(3) is bonded to one O(11), one O(3), one O(5), and one O(8) atom to form MgO4 tetrahedra that share a cornercorner with one Mg(4)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(4)O6 octahedra, corners with two equivalent Mg(7)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. In the fourth Mg site, Mg(4) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form MgO6 octahedra that share a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(8)O4 trigonal pyramids, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one O(14), one O(17), one O(20), one O(23), and one O(24) atom. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(16), one O(17), one O(19), and one O(22) atom. In the seventh Mg site, Mg(7) is bonded to one O(10), one O(11), one O(13), one O(15), one O(16), and one O(8) atom to form MgO6 octahedra that share corners with two equivalent Mg(3)O4 tetrahedra, a cornercorner with one Mg(8)O4 trigonal pyramid, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the eighth Mg site, Mg(8) is bonded to one O(12), one O(15), one O(6), and one O(9) atom to form distorted MgO4 trigonal pyramids that share a cornercorner with one Mg(7)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(6)O6 octahedra, corners with two equivalent Mg(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-71°. In the ninth Mg site, Mg(9) is bonded to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(23) atom to form MgO6 octahedra that share an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(11)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. In the tenth Mg site, Mg(10) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(16), one O(19), and one O(22) atom. In the eleventh Mg site, Mg(11) is bonded to one O(14), one O(18), one O(20), one O(21), one O(22), and one O(24) atom to form MgO6 octahedra that share an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(9)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. In the twelfth Mg site, Mg(12) is bonded in a 4-coordinate geometry to one O(21), one O(23), one O(24), and one O(7) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(7) atom to form VO6 octahedra that share a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(8)O4 trigonal pyramids, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to one O(10), one O(11), one O(13), one O(15), one O(19), and one O(5) atom to form VO6 octahedra that share corners with two equivalent Mg(3)O4 tetrahedra, a cornercorner with one Mg(8)O4 trigonal pyramid, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the third V site, V(3) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Mg(3)O4 tetrahedra, corners with three equivalent Mg(8)O4 trigonal pyramids, an edgeedge with one Mg(4)O6 octahedra, an edgeedge with one Mg(7)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one V(6)O6 octahedra. In the fourth V site, V(4) is bonded to one O(1), one O(12), one O(2), one O(3), one O(7), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(8)O4 trigonal pyramids, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. In the fifth V site, V(5) is bonded to one O(13), one O(14), one O(16), one O(17), one O(19), and one O(20) atom to form VO6 octahedra that share an edgeedge with one Mg(11)O6 octahedra, an edgeedge with one Mg(7)O6 octahedra, an edgeedge with one Mg(9)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and an edgeedge with one V(8)O6 octahedra. In the sixth V site, V(6) is bonded to one O(10), one O(15), one O(16), one O(19), one O(5), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Mg(3)O4 tetrahedra, a cornercorner with one Mg(8)O4 trigonal pyramid, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. In the seventh V site, V(7) is bonded to one O(1), one O(2), one O(21), one O(23), one O(24), and one O(4) atom to form VO6 octahedra that share an edgeedge with one Mg(11)O6 octahedra, an edgeedge with one Mg(4)O6 octahedra, an edgeedge with one Mg(9)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one V(8)O6 octahedra. In the eighth V site, V(8) is bonded to one O(14), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form VO6 octahedra that share an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(11)O6 octahedra, and edges with two equivalent Mg(9)O6 octahedra. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mg(2), one V(1), one V(4), and one V(7) atom to form OMg2V3 square pyramids that share corners with two equivalent O(24)Mg4V2 octahedra, a cornercorner with one O(21)Mg3V tetrahedra, corners with three equivalent O(12)Mg2V3 trigonal bipyramids, an edgeedge with one O(23)Mg4V2 octahedra, an edgeedge with one O(6)Mg3V2 square pyramid, edges with two equivalent O(2)Mg3V2 square pyramids, an edgeedge with one O(9)Mg3V2 trigonal bipyramid, and an edgeedge with one O(3)Mg2V2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 5-24°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), one Mg(4), one V(4), and one V(7) atom to form OMg3V2 square pyramids that share corners with two equivalent O(23)Mg4V2 octahedra, a cornercorner with one O(21)Mg3V tetrahedra, corners with three equivalent O(9)Mg3V2 trigonal bipyramids, an edgeedge with one O(24)Mg4V2 octahedra, an edgeedge with one O(6)Mg3V2 square pyramid, edges with two equivalent O(1)Mg2V3 square pyramids, an edgeedge with one O(12)Mg2V3 trigonal bipyramid, and an edgeedge with one O(3)Mg2V2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 5-24°. In the third O site, O(3) is bonded to one Mg(3), one Mg(4), one V(1), and one V(4) atom to form distorted OMg2V2 trigonal pyramids that share corners with two equivalent O(6)Mg3V2 square pyramids, corners with two equivalent O(12)Mg2V3 trigonal bipyramids, corners with two equivalent O(9)Mg3V2 trigonal bipyramids, an edgeedge with one O(1)Mg2V3 square pyramid, and an edgeedge with one O(2)Mg3V2 square pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(4), one V(1), and one V(7) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(3), one V(2), one V(3), and one V(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mg(4), one Mg(8), one V(1), and one V(3) atom to form distorted OMg3V2 square pyramids that share a cornercorner with one O(15)Mg2V2 tetrahedra, corners with two equivalent O(3)Mg2V2 trigonal pyramids, an edgeedge with one O(1)Mg2V3 square pyramid, an edgeedge with one O(2)Mg3V2 square pyramid, edges with two equivalent O(12)Mg2V3 trigonal bipyramids, and edges with two equivalent O(9)Mg3V2 trigonal bipyramids. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mg(12), one Mg(4), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(3), one Mg(7), one V(3), and one V(6) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Mg(4), one Mg(8), one V(3), and one V(4) atom to form OMg3V2 trigonal bipyramids that share corners with three equivalent O(2)Mg3V2 square pyramids, a cornercorner with one O(15)Mg2V2 tetrahedra, corners with two equivalent O(3)Mg2V2 trigonal pyramids, an edgeedge with one O(1)Mg2V3 square pyramid, edges with two equivalent O(6)Mg3V2 square pyramids, and edges with two equivalent O(12)Mg2V3 trigonal bipyramids. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Mg(6), one Mg(7), one V(2), and one V(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Mg(3), one Mg(7), one V(2), and one V(3) atom. In the twelfth O site, O(12) is bonded to one Mg(1), one Mg(8), one V(1), one V(3), and one V(4) atom to form OMg2V3 trigonal bipyramids that share corners with three equivalent O(1)Mg2V3 square pyramids, a cornercorner with one O(15)Mg2V2 tetrahedra, corners with two equivalent O(3)Mg2V2 trigonal pyramids, an edgeedge with one O(2)Mg3V2 square pyramid, edges with two equivalent O(6)Mg3V2 square pyramids, and edges with two equivalent O(9)Mg3V2 trigonal bipyramids. In the thirteenth O site, O(13) is bonded to one Mg(10), one Mg(7), one V(2), and one V(5) atom to form OMg2V2 tetrahedra that share a cornercorner with one O(14)Mg3V2 square pyramid, a cornercorner with one O(16)Mg3V2 square pyramid, a cornercorner with one O(17)Mg3V2 square pyramid, a cornercorner with one O(19)Mg2V3 trigonal bipyramid, a cornercorner with one O(20)Mg3V trigonal pyramid, an edgeedge with one O(16)Mg3V2 square pyramid, an edgeedge with one O(15)Mg2V2 tetrahedra, and an edgeedge with one O(19)Mg2V3 trigonal bipyramid. In the fourteenth O site, O(14) is bonded to one Mg(11), one Mg(5), one Mg(6), one V(5), and one V(8) atom to form OMg3V2 square pyramids that share corners with three equivalent O(24)Mg4V2 octahedra, a cornercorner with one O(13)Mg2V2 tetrahedra, a cornercorner with one O(21)Mg3V tetrahedra, corners with two equivalent O(19)Mg2V3 trigonal bipyramids, a cornercorner with one O(20)Mg3V trigonal pyramid, an edgeedge with one O(23)Mg4V2 octahedra, an edgeedge with one O(16)Mg3V2 square pyramid, edges with two equivalent O(17)Mg3V2 square pyramids, and an edgeedge with one O(20)Mg3V trigonal pyramid. The corner-sharing octahedral tilt angles range from 0-26°. In the fifteenth O site, O(15) is bonded to one Mg(7), one Mg(8), one V(2), and one V(6) atom to form distorted OMg2V2 tetrahedra that share a cornercorner with one O(6)Mg3V2 square pyramid, a cornercorner with one O(12)Mg2V3 trigonal bipyramid, a cornercorner with one O(9)Mg3V2 trigonal bipyramid, an edgeedge with one O(16)Mg3V2 square pyramid, an edgeedge with one O(13)Mg2V2 tetrahedra, and an edgeedge with one O(19)Mg2V3 trigonal bipyramid. In the sixteenth O site, O(16) is bonded to one Mg(10), one Mg(6), one Mg(7), one V(5), and one V(6) atom to form OMg3V2 square pyramids that share corners with two equivalent O(17)Mg3V2 square pyramids, a cornercorner with one O(13)Mg2V2 tetrahedra, a cornercorner with one O(20)Mg3V trigonal pyramid, an edgeedge with one O(14)Mg3V2 square pyramid, an edgeedge with one O(13)Mg2V2 tetrahedra, an edgeedge with one O(15)Mg2V2 tetrahedra, and edges with two equivalent O(19)Mg2V3 trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Mg(5), one Mg(6), one Mg(9), one V(5), and one V(8) atom to form OMg3V2 square pyramids that share corners with three equivalent O(23)Mg4V2 octahedra, corners with two equivalent O(16)Mg3V2 square pyramids, a cornercorner with one O(13)Mg2V2 tetrahedra, a cornercorner with one O(21)Mg3V tetrahedra, a cornercorner with one O(20)Mg3V trigonal pyramid, an edgeedge with one O(24)Mg4V2 octahedra, edges with two equivalent O(14)Mg3V2 square pyramids, an edgeedge with one O(19)Mg2V3 trigonal bipyramid, and an edgeedge with one O(20)Mg3V trigonal pyramid. The corner-sharing octahedral tilt angles range from 0-26°. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Mg(11), one Mg(2), one Mg(9), and one V(8) atom. In the nineteenth O site, O(19) is bonded to one Mg(10), one Mg(6), one V(2), one V(5), and one V(6) atom to form OMg2V3 trigonal bipyramids that share corners with two equivalent O(14)Mg3V2 square pyramids, a cornercorner with one O(13)Mg2V2 tetrahedra, a cornercorner with one O(20)Mg3V trigonal pyramid, an edgeedge with one O(17)Mg3V2 square pyramid, edges with two equivalent O(16)Mg3V2 square pyramids, an edgeedge with one O(13)Mg2V2 tetrahedra, and an edgeedge with one O(15)Mg2V2 tetrahedra. In the twentieth O site, O(20) is bonded to one Mg(11), one Mg(5), one Mg(9), and one V(5) atom to form OMg3V trigonal pyramids that share a cornercorner with one O(14)Mg3V2 square pyramid, a cornercorner with one O(16)Mg3V2 square pyramid, a cornercorner with one O(17)Mg3V2 square pyramid, a cornercorner with one O(13)Mg2V2 tetrahedra, corners with two equivalent O(21)Mg3V tetrahedra, a cornercorner with one O(19)Mg2V3 trigonal bipyramid, an edgeedge with one O(23)Mg4V2 octahedra, an edgeedge with one O(24)Mg4V2 octahedra, an edgeedge with one O(14)Mg3V2 square pyramid, and an edgeedge with one O(17)Mg3V2 square pyramid. In the twenty-first O site, O(21) is bonded to one Mg(11), one Mg(12), one Mg(9), and one V(7) atom to form distorted OMg3V tetrahedra that share a cornercorner with one O(23)Mg4V2 octahedra, a cornercorner with one O(24)Mg4V2 octahedra, a cornercorner with one O(1)Mg2V3 square pyramid, a cornercorner with one O(14)Mg3V2 square pyramid, a cornercorner with one O(17)Mg3V2 square pyramid, a cornercorner with one O(2)Mg3V2 square pyramid, corners with two equivalent O(20)Mg3V trigonal pyramids, an edgeedge with one O(23)Mg4V2 octahedra, and an edgeedge with one O(24)Mg4V2 octahedra. The corner-sharing octahedral tilt angles range from 71-75°. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Mg(10), one Mg(11), one Mg(6), one Mg(9), and one V(8) atom. In the twenty-third O site, O(23) is bonded to one Mg(12), one Mg(2), one Mg(5), one Mg(9), one V(7), and one V(8) atom to form distorted OMg4V2 octahedra that share corners with two equivalent O(2)Mg3V2 square pyramids, corners with three equivalent O(17)Mg3V2 square pyramids, a cornercorner with one O(21)Mg3V tetrahedra, an edgeedge with one O(24)Mg4V2 octahedra, an edgeedge with one O(1)Mg2V3 square pyramid, an edgeedge with one O(14)Mg3V2 square pyramid, an edgeedge with one O(21)Mg3V tetrahedra, an edgeedge with one O(20)Mg3V trigonal pyramid, and a faceface with one O(24)Mg4V2 octahedra. In the twenty-fourth O site, O(24) is bonded to one Mg(11), one Mg(12), one Mg(2), one Mg(5), one V(7), and one V(8) atom to form OMg4V2 octahedra that share corners with two equivalent O(1)Mg2V3 square pyramids, corners with three equivalent O(14)Mg3V2 square pyramids, a cornercorner with one O(21)Mg3V tetrahedra, an edgeedge with one O(23)Mg4V2 octahedra, an edgeedge with one O(17)Mg3V2 square pyramid, an edgeedge with one O(2)Mg3V2 square pyramid, an edgeedge with one O(21)Mg3V tetrahedra, an edgeedge with one O(20)Mg3V trigonal pyramid, and a faceface with one O(23)Mg4V2 octahedra.

Mg3V2O6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(4), one O(6), and one O(9) atom. The Mg(1)-O(1) bond length is 2.05 Å. The Mg(1)-O(12) bond length is 2.30 Å. The Mg(1)-O(2) bond length is 2.08 Å. The Mg(1)-O(4) bond length is 1.97 Å. The Mg(1)-O(6) bond length is 2.53 Å. The Mg(1)-O(9) bond length is 2.24 Å. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one O(1), one O(18), one O(2), one O(23), and one O(24) atom. The Mg(2)-O(1) bond length is 2.13 Å. The Mg(2)-O(18) bond length is 1.94 Å. The Mg(2)-O(2) bond length is 2.09 Å. The Mg(2)-O(23) bond length is 2.26 Å. The Mg(2)-O(24) bond length is 2.24 Å. In the third Mg site, Mg(3) is bonded to one O(11), one O(3), one O(5), and one O(8) atom to form MgO4 tetrahedra that share a cornercorner with one Mg(4)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(4)O6 octahedra, corners with two equivalent Mg(7)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. The Mg(3)-O(11) bond length is 2.00 Å. The Mg(3)-O(3) bond length is 2.04 Å. The Mg(3)-O(5) bond length is 2.00 Å. The Mg(3)-O(8) bond length is 1.98 Å. In the fourth Mg site, Mg(4) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form MgO6 octahedra that share a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(8)O4 trigonal pyramids, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The Mg(4)-O(2) bond length is 2.17 Å. The Mg(4)-O(3) bond length is 2.07 Å. The Mg(4)-O(4) bond length is 2.07 Å. The Mg(4)-O(6) bond length is 2.06 Å. The Mg(4)-O(7) bond length is 2.08 Å. The Mg(4)-O(9) bond length is 2.10 Å. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one O(14), one O(17), one O(20), one O(23), and one O(24) atom. The Mg(5)-O(14) bond length is 2.04 Å. The Mg(5)-O(17) bond length is 2.04 Å. The Mg(5)-O(20) bond length is 1.90 Å. The Mg(5)-O(23) bond length is 2.34 Å. The Mg(5)-O(24) bond length is 2.29 Å. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(16), one O(17), one O(19), and one O(22) atom. The Mg(6)-O(10) bond length is 1.96 Å. The Mg(6)-O(14) bond length is 2.07 Å. The Mg(6)-O(16) bond length is 2.28 Å. The Mg(6)-O(17) bond length is 2.06 Å. The Mg(6)-O(19) bond length is 2.20 Å. The Mg(6)-O(22) bond length is 2.59 Å. In the seventh Mg site, Mg(7) is bonded to one O(10), one O(11), one O(13), one O(15), one O(16), and one O(8) atom to form MgO6 octahedra that share corners with two equivalent Mg(3)O4 tetrahedra, a cornercorner with one Mg(8)O4 trigonal pyramid, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The Mg(7)-O(10) bond length is 2.06 Å. The Mg(7)-O(11) bond length is 2.10 Å. The Mg(7)-O(13) bond length is 2.06 Å. The Mg(7)-O(15) bond length is 2.01 Å. The Mg(7)-O(16) bond length is 2.20 Å. The Mg(7)-O(8) bond length is 2.12 Å. In the eighth Mg site, Mg(8) is bonded to one O(12), one O(15), one O(6), and one O(9) atom to form distorted MgO4 trigonal pyramids that share a cornercorner with one Mg(7)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(6)O6 octahedra, corners with two equivalent Mg(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-71°. The Mg(8)-O(12) bond length is 2.08 Å. The Mg(8)-O(15) bond length is 1.89 Å. The Mg(8)-O(6) bond length is 2.02 Å. The Mg(8)-O(9) bond length is 2.02 Å. In the ninth Mg site, Mg(9) is bonded to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(23) atom to form MgO6 octahedra that share an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(11)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. The Mg(9)-O(17) bond length is 2.09 Å. The Mg(9)-O(18) bond length is 2.08 Å. The Mg(9)-O(20) bond length is 2.01 Å. The Mg(9)-O(21) bond length is 2.02 Å. The Mg(9)-O(22) bond length is 2.06 Å. The Mg(9)-O(23) bond length is 2.27 Å. In the tenth Mg site, Mg(10) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(16), one O(19), and one O(22) atom. The Mg(10)-O(13) bond length is 1.90 Å. The Mg(10)-O(16) bond length is 2.08 Å. The Mg(10)-O(19) bond length is 2.06 Å. The Mg(10)-O(22) bond length is 2.00 Å. In the eleventh Mg site, Mg(11) is bonded to one O(14), one O(18), one O(20), one O(21), one O(22), and one O(24) atom to form MgO6 octahedra that share an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(9)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. The Mg(11)-O(14) bond length is 2.10 Å. The Mg(11)-O(18) bond length is 2.08 Å. The Mg(11)-O(20) bond length is 2.01 Å. The Mg(11)-O(21) bond length is 2.03 Å. The Mg(11)-O(22) bond length is 2.05 Å. The Mg(11)-O(24) bond length is 2.25 Å. In the twelfth Mg site, Mg(12) is bonded in a 4-coordinate geometry to one O(21), one O(23), one O(24), and one O(7) atom. The Mg(12)-O(21) bond length is 1.90 Å. The Mg(12)-O(23) bond length is 2.13 Å. The Mg(12)-O(24) bond length is 2.20 Å. The Mg(12)-O(7) bond length is 1.92 Å. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(7) atom to form VO6 octahedra that share a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(8)O4 trigonal pyramids, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The V(1)-O(1) bond length is 2.15 Å. The V(1)-O(12) bond length is 2.13 Å. The V(1)-O(3) bond length is 2.01 Å. The V(1)-O(4) bond length is 2.00 Å. The V(1)-O(6) bond length is 2.02 Å. The V(1)-O(7) bond length is 2.03 Å. In the second V site, V(2) is bonded to one O(10), one O(11), one O(13), one O(15), one O(19), and one O(5) atom to form VO6 octahedra that share corners with two equivalent Mg(3)O4 tetrahedra, a cornercorner with one Mg(8)O4 trigonal pyramid, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The V(2)-O(10) bond length is 2.00 Å. The V(2)-O(11) bond length is 2.06 Å. The V(2)-O(13) bond length is 2.00 Å. The V(2)-O(15) bond length is 2.00 Å. The V(2)-O(19) bond length is 2.14 Å. The V(2)-O(5) bond length is 2.13 Å. In the third V site, V(3) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Mg(3)O4 tetrahedra, corners with three equivalent Mg(8)O4 trigonal pyramids, an edgeedge with one Mg(4)O6 octahedra, an edgeedge with one Mg(7)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one V(6)O6 octahedra. The V(3)-O(11) bond length is 1.99 Å. The V(3)-O(12) bond length is 2.27 Å. The V(3)-O(5) bond length is 2.00 Å. The V(3)-O(6) bond length is 2.15 Å. The V(3)-O(8) bond length is 2.06 Å. The V(3)-O(9) bond length is 2.23 Å. In the fourth V site, V(4) is bonded to one O(1), one O(12), one O(2), one O(3), one O(7), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(8)O4 trigonal pyramids, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The V(4)-O(1) bond length is 2.13 Å. The V(4)-O(12) bond length is 2.05 Å. The V(4)-O(2) bond length is 2.20 Å. The V(4)-O(3) bond length is 1.99 Å. The V(4)-O(7) bond length is 2.09 Å. The V(4)-O(9) bond length is 2.06 Å. In the fifth V site, V(5) is bonded to one O(13), one O(14), one O(16), one O(17), one O(19), and one O(20) atom to form VO6 octahedra that share an edgeedge with one Mg(11)O6 octahedra, an edgeedge with one Mg(7)O6 octahedra, an edgeedge with one Mg(9)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and an edgeedge with one V(8)O6 octahedra. The V(5)-O(13) bond length is 2.02 Å. The V(5)-O(14) bond length is 2.23 Å. The V(5)-O(16) bond length is 2.03 Å. The V(5)-O(17) bond length is 2.15 Å. The V(5)-O(19) bond length is 2.10 Å. The V(5)-O(20) bond length is 1.94 Å. In the sixth V site, V(6) is bonded to one O(10), one O(15), one O(16), one O(19), one O(5), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Mg(3)O4 tetrahedra, a cornercorner with one Mg(8)O4 trigonal pyramid, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The V(6)-O(10) bond length is 1.99 Å. The V(6)-O(15) bond length is 2.00 Å. The V(6)-O(16) bond length is 2.21 Å. The V(6)-O(19) bond length is 2.22 Å. The V(6)-O(5) bond length is 2.13 Å. The V(6)-O(8) bond length is 2.04 Å. In the seventh V site, V(7) is bonded to one O(1), one O(2), one O(21), one O(23), one O(24), and one O(4) atom to form VO6 octahedra that share an edgeedge with one Mg(11)O6 octahedra, an edgeedge with one Mg(4)O6 octahedra, an edgeedge with one Mg(9)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one V(8)O6 octahedra. The V(7)-O(1) bond length is 2.21 Å. The V(7)-O(2) bond length is 2.13 Å. The V(7)-O(21) bond length is 2.00 Å. The V(7)-O(23) bond length is 2.11 Å. The V(7)-O(24) bond length is 2.22 Å. The V(7)-O(4) bond length is 1.99 Å. In the eighth V site, V(8) is bonded to one O(14), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form VO6 octahedra that share an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(11)O6 octahedra, and edges with two equivalent Mg(9)O6 octahedra. The V(8)-O(14) bond length is 2.08 Å. The V(8)-O(17) bond length is 2.15 Å. The V(8)-O(18) bond length is 1.96 Å. The V(8)-O(22) bond length is 2.07 Å. The V(8)-O(23) bond length is 2.27 Å. The V(8)-O(24) bond length is 2.19 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mg(2), one V(1), one V(4), and one V(7) atom to form OMg2V3 square pyramids that share corners with two equivalent O(24)Mg4V2 octahedra, a cornercorner with one O(21)Mg3V tetrahedra, corners with three equivalent O(12)Mg2V3 trigonal bipyramids, an edgeedge with one O(23)Mg4V2 octahedra, an edgeedge with one O(6)Mg3V2 square pyramid, edges with two equivalent O(2)Mg3V2 square pyramids, an edgeedge with one O(9)Mg3V2 trigonal bipyramid, and an edgeedge with one O(3)Mg2V2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 5-24°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), one Mg(4), one V(4), and one V(7) atom to form OMg3V2 square pyramids that share corners with two equivalent O(23)Mg4V2 octahedra, a cornercorner with one O(21)Mg3V tetrahedra, corners with three equivalent O(9)Mg3V2 trigonal bipyramids, an edgeedge with one O(24)Mg4V2 octahedra, an edgeedge with one O(6)Mg3V2 square pyramid, edges with two equivalent O(1)Mg2V3 square pyramids, an edgeedge with one O(12)Mg2V3 trigonal bipyramid, and an edgeedge with one O(3)Mg2V2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 5-24°. In the third O site, O(3) is bonded to one Mg(3), one Mg(4), one V(1), and one V(4) atom to form distorted OMg2V2 trigonal pyramids that share corners with two equivalent O(6)Mg3V2 square pyramids, corners with two equivalent O(12)Mg2V3 trigonal bipyramids, corners with two equivalent O(9)Mg3V2 trigonal bipyramids, an edgeedge with one O(1)Mg2V3 square pyramid, and an edgeedge with one O(2)Mg3V2 square pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(4), one V(1), and one V(7) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(3), one V(2), one V(3), and one V(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mg(4), one Mg(8), one V(1), and one V(3) atom to form distorted OMg3V2 square pyramids that share a cornercorner with one O(15)Mg2V2 tetrahedra, corners with two equivalent O(3)Mg2V2 trigonal pyramids, an edgeedge with one O(1)Mg2V3 square pyramid, an edgeedge with one O(2)Mg3V2 square pyramid, edges with two equivalent O(12)Mg2V3 trigonal bipyramids, and edges with two equivalent O(9)Mg3V2 trigonal bipyramids. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mg(12), one Mg(4), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(3), one Mg(7), one V(3), and one V(6) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Mg(4), one Mg(8), one V(3), and one V(4) atom to form OMg3V2 trigonal bipyramids that share corners with three equivalent O(2)Mg3V2 square pyramids, a cornercorner with one O(15)Mg2V2 tetrahedra, corners with two equivalent O(3)Mg2V2 trigonal pyramids, an edgeedge with one O(1)Mg2V3 square pyramid, edges with two equivalent O(6)Mg3V2 square pyramids, and edges with two equivalent O(12)Mg2V3 trigonal bipyramids. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Mg(6), one Mg(7), one V(2), and one V(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Mg(3), one Mg(7), one V(2), and one V(3) atom. In the twelfth O site, O(12) is bonded to one Mg(1), one Mg(8), one V(1), one V(3), and one V(4) atom to form OMg2V3 trigonal bipyramids that share corners with three equivalent O(1)Mg2V3 square pyramids, a cornercorner with one O(15)Mg2V2 tetrahedra, corners with two equivalent O(3)Mg2V2 trigonal pyramids, an edgeedge with one O(2)Mg3V2 square pyramid, edges with two equivalent O(6)Mg3V2 square pyramids, and edges with two equivalent O(9)Mg3V2 trigonal bipyramids. In the thirteenth O site, O(13) is bonded to one Mg(10), one Mg(7), one V(2), and one V(5) atom to form OMg2V2 tetrahedra that share a cornercorner with one O(14)Mg3V2 square pyramid, a cornercorner with one O(16)Mg3V2 square pyramid, a cornercorner with one O(17)Mg3V2 square pyramid, a cornercorner with one O(19)Mg2V3 trigonal bipyramid, a cornercorner with one O(20)Mg3V trigonal pyramid, an edgeedge with one O(16)Mg3V2 square pyramid, an edgeedge with one O(15)Mg2V2 tetrahedra, and an edgeedge with one O(19)Mg2V3 trigonal bipyramid. In the fourteenth O site, O(14) is bonded to one Mg(11), one Mg(5), one Mg(6), one V(5), and one V(8) atom to form OMg3V2 square pyramids that share corners with three equivalent O(24)Mg4V2 octahedra, a cornercorner with one O(13)Mg2V2 tetrahedra, a cornercorner with one O(21)Mg3V tetrahedra, corners with two equivalent O(19)Mg2V3 trigonal bipyramids, a cornercorner with one O(20)Mg3V trigonal pyramid, an edgeedge with one O(23)Mg4V2 octahedra, an edgeedge with one O(16)Mg3V2 square pyramid, edges with two equivalent O(17)Mg3V2 square pyramids, and an edgeedge with one O(20)Mg3V trigonal pyramid. The corner-sharing octahedral tilt angles range from 0-26°. In the fifteenth O site, O(15) is bonded to one Mg(7), one Mg(8), one V(2), and one V(6) atom to form distorted OMg2V2 tetrahedra that share a cornercorner with one O(6)Mg3V2 square pyramid, a cornercorner with one O(12)Mg2V3 trigonal bipyramid, a cornercorner with one O(9)Mg3V2 trigonal bipyramid, an edgeedge with one O(16)Mg3V2 square pyramid, an edgeedge with one O(13)Mg2V2 tetrahedra, and an edgeedge with one O(19)Mg2V3 trigonal bipyramid. In the sixteenth O site, O(16) is bonded to one Mg(10), one Mg(6), one Mg(7), one V(5), and one V(6) atom to form OMg3V2 square pyramids that share corners with two equivalent O(17)Mg3V2 square pyramids, a cornercorner with one O(13)Mg2V2 tetrahedra, a cornercorner with one O(20)Mg3V trigonal pyramid, an edgeedge with one O(14)Mg3V2 square pyramid, an edgeedge with one O(13)Mg2V2 tetrahedra, an edgeedge with one O(15)Mg2V2 tetrahedra, and edges with two equivalent O(19)Mg2V3 trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Mg(5), one Mg(6), one Mg(9), one V(5), and one V(8) atom to form OMg3V2 square pyramids that share corners with three equivalent O(23)Mg4V2 octahedra, corners with two equivalent O(16)Mg3V2 square pyramids, a cornercorner with one O(13)Mg2V2 tetrahedra, a cornercorner with one O(21)Mg3V tetrahedra, a cornercorner with one O(20)Mg3V trigonal pyramid, an edgeedge with one O(24)Mg4V2 octahedra, edges with two equivalent O(14)Mg3V2 square pyramids, an edgeedge with one O(19)Mg2V3 trigonal bipyramid, and an edgeedge with one O(20)Mg3V trigonal pyramid. The corner-sharing octahedral tilt angles range from 0-26°. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Mg(11), one Mg(2), one Mg(9), and one V(8) atom. In the nineteenth O site, O(19) is bonded to one Mg(10), one Mg(6), one V(2), one V(5), and one V(6) atom to form OMg2V3 trigonal bipyramids that share corners with two equivalent O(14)Mg3V2 square pyramids, a cornercorner with one O(13)Mg2V2 tetrahedra, a cornercorner with one O(20)Mg3V trigonal pyramid, an edgeedge with one O(17)Mg3V2 square pyramid, edges with two equivalent O(16)Mg3V2 square pyramids, an edgeedge with one O(13)Mg2V2 tetrahedra, and an edgeedge with one O(15)Mg2V2 tetrahedra. In the twentieth O site, O(20) is bonded to one Mg(11), one Mg(5), one Mg(9), and one V(5) atom to form OMg3V trigonal pyramids that share a cornercorner with one O(14)Mg3V2 square pyramid, a cornercorner with one O(16)Mg3V2 square pyramid, a cornercorner with one O(17)Mg3V2 square pyramid, a cornercorner with one O(13)Mg2V2 tetrahedra, corners with two equivalent O(21)Mg3V tetrahedra, a cornercorner with one O(19)Mg2V3 trigonal bipyramid, an edgeedge with one O(23)Mg4V2 octahedra, an edgeedge with one O(24)Mg4V2 octahedra, an edgeedge with one O(14)Mg3V2 square pyramid, and an edgeedge with one O(17)Mg3V2 square pyramid. In the twenty-first O site, O(21) is bonded to one Mg(11), one Mg(12), one Mg(9), and one V(7) atom to form distorted OMg3V tetrahedra that share a cornercorner with one O(23)Mg4V2 octahedra, a cornercorner with one O(24)Mg4V2 octahedra, a cornercorner with one O(1)Mg2V3 square pyramid, a cornercorner with one O(14)Mg3V2 square pyramid, a cornercorner with one O(17)Mg3V2 square pyramid, a cornercorner with one O(2)Mg3V2 square pyramid, corners with two equivalent O(20)Mg3V trigonal pyramids, an edgeedge with one O(23)Mg4V2 octahedra, and an edgeedge with one O(24)Mg4V2 octahedra. The corner-sharing octahedral tilt angles range from 71-75°. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Mg(10), one Mg(11), one Mg(6), one Mg(9), and one V(8) atom. In the twenty-third O site, O(23) is bonded to one Mg(12), one Mg(2), one Mg(5), one Mg(9), one V(7), and one V(8) atom to form distorted OMg4V2 octahedra that share corners with two equivalent O(2)Mg3V2 square pyramids, corners with three equivalent O(17)Mg3V2 square pyramids, a cornercorner with one O(21)Mg3V tetrahedra, an edgeedge with one O(24)Mg4V2 octahedra, an edgeedge with one O(1)Mg2V3 square pyramid, an edgeedge with one O(14)Mg3V2 square pyramid, an edgeedge with one O(21)Mg3V tetrahedra, an edgeedge with one O(20)Mg3V trigonal pyramid, and a faceface with one O(24)Mg4V2 octahedra. In the twenty-fourth O site, O(24) is bonded to one Mg(11), one Mg(12), one Mg(2), one Mg(5), one V(7), and one V(8) atom to form OMg4V2 octahedra that share corners with two equivalent O(1)Mg2V3 square pyramids, corners with three equivalent O(14)Mg3V2 square pyramids, a cornercorner with one O(21)Mg3V tetrahedra, an edgeedge with one O(23)Mg4V2 octahedra, an edgeedge with one O(17)Mg3V2 square pyramid, an edgeedge with one O(2)Mg3V2 square pyramid, an edgeedge with one O(21)Mg3V tetrahedra, an edgeedge with one O(20)Mg3V trigonal pyramid, and a faceface with one O(23)Mg4V2 octahedra.

[CIF] data_Mg3V2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.943 _cell_length_b 6.080 _cell_length_c 15.154 _cell_angle_alpha 90.912 _cell_angle_beta 90.587 _cell_angle_gamma 118.948 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3V2O6 _chemical_formula_sum 'Mg12 V8 O24' _cell_volume 478.979 _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 Mg Mg0 1 0.686 0.867 0.860 1.0 Mg Mg1 1 0.545 0.579 0.009 1.0 Mg Mg2 1 0.009 0.508 0.624 1.0 Mg Mg3 1 0.674 0.342 0.828 1.0 Mg Mg4 1 0.358 0.212 0.195 1.0 Mg Mg5 1 0.200 0.904 0.336 1.0 Mg Mg6 1 0.995 0.995 0.503 1.0 Mg Mg7 1 0.653 0.817 0.688 1.0 Mg Mg8 1 0.333 0.673 0.171 1.0 Mg Mg9 1 0.961 0.426 0.369 1.0 Mg Mg10 1 0.838 0.672 0.171 1.0 Mg Mg11 1 0.275 0.070 0.019 1.0 V V12 1 0.172 0.346 0.828 1.0 V V13 1 0.491 0.991 0.502 1.0 V V14 1 0.343 0.171 0.665 1.0 V V15 1 0.171 0.834 0.831 1.0 V V16 1 0.658 0.818 0.332 1.0 V V17 1 0.491 0.488 0.495 1.0 V V18 1 0.994 0.482 0.001 1.0 V V19 1 0.829 0.161 0.167 1.0 O O20 1 0.332 0.669 0.916 1.0 O O21 1 0.841 0.663 0.919 1.0 O O22 1 0.012 0.514 0.759 1.0 O O23 1 0.870 0.213 0.908 1.0 O O24 1 0.642 0.321 0.584 1.0 O O25 1 0.491 0.491 0.754 1.0 O O26 1 0.338 0.179 0.900 1.0 O O27 1 0.193 0.331 0.580 1.0 O O28 1 0.502 0.997 0.758 1.0 O O29 1 0.329 0.155 0.432 1.0 O O30 1 0.187 0.865 0.586 1.0 O O31 1 0.003 0.997 0.756 1.0 O O32 1 0.791 0.106 0.422 1.0 O O33 1 0.001 0.007 0.247 1.0 O O34 1 0.654 0.814 0.563 1.0 O O35 1 0.829 0.672 0.410 1.0 O O36 1 0.500 0.999 0.251 1.0 O O37 1 0.668 0.843 0.099 1.0 O O38 1 0.329 0.676 0.411 1.0 O O39 1 0.523 0.543 0.245 1.0 O O40 1 0.133 0.774 0.086 1.0 O O41 1 0.998 0.493 0.240 1.0 O O42 1 0.178 0.331 0.079 1.0 O O43 1 0.647 0.323 0.083 1.0 [/CIF]

VFeP

Pnma

orthorhombic

VFeP crystallizes in the orthorhombic Pnma space group. V(1) is bonded in a 5-coordinate geometry to five equivalent P(1) atoms. Fe(1) is bonded to four equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. P(1) is bonded in a 9-coordinate geometry to five equivalent V(1) and four equivalent Fe(1) atoms.

VFeP crystallizes in the orthorhombic Pnma space group. V(1) is bonded in a 5-coordinate geometry to five equivalent P(1) atoms. There are a spread of V(1)-P(1) bond distances ranging from 2.46-2.52 Å. Fe(1) is bonded to four equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe(1)-P(1) bond distances ranging from 2.21-2.24 Å. P(1) is bonded in a 9-coordinate geometry to five equivalent V(1) and four equivalent Fe(1) atoms.

[CIF] data_VFeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.493 _cell_length_b 5.888 _cell_length_c 6.700 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFeP _chemical_formula_sum 'V4 Fe4 P4' _cell_volume 137.815 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.750 0.474 0.674 1.0 V V1 1 0.750 0.974 0.826 1.0 V V2 1 0.250 0.526 0.326 1.0 V V3 1 0.250 0.026 0.174 1.0 Fe Fe4 1 0.750 0.357 0.062 1.0 Fe Fe5 1 0.750 0.857 0.438 1.0 Fe Fe6 1 0.250 0.643 0.938 1.0 Fe Fe7 1 0.250 0.143 0.562 1.0 P P8 1 0.750 0.730 0.125 1.0 P P9 1 0.750 0.230 0.375 1.0 P P10 1 0.250 0.270 0.875 1.0 P P11 1 0.250 0.770 0.625 1.0 [/CIF]

N2

P6_3/mmc

hexagonal

N2 is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two ammonia atoms. N(1) is bonded in a 1-coordinate geometry to atoms.

N2 is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two ammonia atoms. N(1) is bonded in a 1-coordinate geometry to atoms.

[CIF] data_N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.761 _cell_length_b 3.761 _cell_length_c 6.086 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N2 _chemical_formula_sum N2 _cell_volume 74.543 _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 N N0 1 0.333 0.667 0.250 1.0 N N1 1 0.667 0.333 0.750 1.0 [/CIF]

Rb3CrF6

P-1

triclinic

Rb3CrF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a distorted hexagonal planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Rb site, Rb(2) is bonded in a distorted hexagonal planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the third Rb site, Rb(3) is bonded in a distorted hexagonal planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Cr(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), one Rb(3), and one Cr(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), one Rb(3), and one Cr(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), one Rb(3), and one Cr(1) atom.

Rb3CrF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a distorted hexagonal planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both Rb(1)-F(1) bond lengths are 2.79 Å. Both Rb(1)-F(2) bond lengths are 2.79 Å. Both Rb(1)-F(3) bond lengths are 3.01 Å. In the second Rb site, Rb(2) is bonded in a distorted hexagonal planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both Rb(2)-F(1) bond lengths are 2.98 Å. Both Rb(2)-F(2) bond lengths are 2.76 Å. Both Rb(2)-F(3) bond lengths are 2.80 Å. In the third Rb site, Rb(3) is bonded in a distorted hexagonal planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both Rb(3)-F(1) bond lengths are 2.75 Å. Both Rb(3)-F(2) bond lengths are 2.99 Å. Both Rb(3)-F(3) bond lengths are 2.84 Å. Cr(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both Cr(1)-F(1) bond lengths are 1.95 Å. Both Cr(1)-F(2) bond lengths are 1.96 Å. Both Cr(1)-F(3) bond lengths are 1.97 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), one Rb(3), and one Cr(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), one Rb(3), and one Cr(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), one Rb(3), and one Cr(1) atom.

[CIF] data_Rb3CrF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.498 _cell_length_b 7.027 _cell_length_c 7.043 _cell_angle_alpha 77.920 _cell_angle_beta 110.819 _cell_angle_gamma 127.505 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3CrF6 _chemical_formula_sum 'Rb3 Cr1 F6' _cell_volume 311.857 _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 0.000 0.000 0.500 1.0 Rb Rb1 1 0.500 0.500 0.000 1.0 Rb Rb2 1 0.000 0.500 0.000 1.0 Cr Cr3 1 0.000 0.000 0.000 1.0 F F4 1 0.046 0.251 0.797 1.0 F F5 1 0.954 0.749 0.203 1.0 F F6 1 0.795 0.745 0.795 1.0 F F7 1 0.205 0.255 0.205 1.0 F F8 1 0.787 0.997 0.055 1.0 F F9 1 0.213 0.003 0.945 1.0 [/CIF]

MgV4O8

P1

triclinic

MgV4O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the third V site, V(3) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the fourth V site, V(4) is bonded in a tetrahedral geometry to one O(4), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Mg(1) and one V(3) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Mg(1) and one V(3) atom. In the third O site, O(3) is bonded to one Mg(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted corner and face-sharing OMgV3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the fifth O site, O(5) is bonded to one Mg(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted corner and face-sharing OMgV3 tetrahedra. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one V(1) and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(2) and one V(4) atom.

MgV4O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. The Mg(1)-O(1) bond length is 1.97 Å. The Mg(1)-O(2) bond length is 1.97 Å. The Mg(1)-O(3) bond length is 1.95 Å. The Mg(1)-O(5) bond length is 1.95 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The V(1)-O(3) bond length is 2.35 Å. The V(1)-O(4) bond length is 2.11 Å. The V(1)-O(5) bond length is 2.38 Å. The V(1)-O(6) bond length is 2.11 Å. The V(1)-O(7) bond length is 2.08 Å. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(8) atom. The V(2)-O(3) bond length is 2.33 Å. The V(2)-O(4) bond length is 2.12 Å. The V(2)-O(5) bond length is 2.31 Å. The V(2)-O(6) bond length is 2.11 Å. The V(2)-O(8) bond length is 2.08 Å. In the third V site, V(3) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(5) atom. The V(3)-O(1) bond length is 1.71 Å. The V(3)-O(2) bond length is 1.70 Å. The V(3)-O(3) bond length is 1.79 Å. The V(3)-O(5) bond length is 1.79 Å. In the fourth V site, V(4) is bonded in a tetrahedral geometry to one O(4), one O(6), one O(7), and one O(8) atom. The V(4)-O(4) bond length is 1.82 Å. The V(4)-O(6) bond length is 1.82 Å. The V(4)-O(7) bond length is 1.73 Å. The V(4)-O(8) bond length is 1.73 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Mg(1) and one V(3) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Mg(1) and one V(3) atom. In the third O site, O(3) is bonded to one Mg(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted corner and face-sharing OMgV3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the fifth O site, O(5) is bonded to one Mg(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted corner and face-sharing OMgV3 tetrahedra. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one V(1) and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(2) and one V(4) atom.

[CIF] data_MgV4O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.633 _cell_length_b 5.648 _cell_length_c 6.627 _cell_angle_alpha 89.713 _cell_angle_beta 89.840 _cell_angle_gamma 60.913 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV4O8 _chemical_formula_sum 'Mg1 V4 O8' _cell_volume 184.263 _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 0.159 0.155 0.246 1.0 V V1 1 0.928 0.929 0.969 1.0 V V2 1 0.930 0.933 0.529 1.0 V V3 1 0.424 0.424 0.251 1.0 V V4 1 0.608 0.608 0.751 1.0 O O5 1 0.315 0.310 0.053 1.0 O O6 1 0.307 0.309 0.445 1.0 O O7 1 0.218 0.785 0.250 1.0 O O8 1 0.240 0.764 0.750 1.0 O O9 1 0.786 0.221 0.253 1.0 O O10 1 0.765 0.240 0.750 1.0 O O11 1 0.716 0.714 0.959 1.0 O O12 1 0.717 0.719 0.544 1.0 [/CIF]

Rb3Re

I4/mmm

tetragonal

Rb3Re is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to four equivalent Rb(2) and four equivalent Re(1) atoms. In the second Rb site, Rb(2) is bonded to eight equivalent Rb(1) and four equivalent Re(1) atoms to form distorted RbRb8Re4 cuboctahedra that share corners with four equivalent Rb(2)Rb8Re4 cuboctahedra, corners with eight equivalent Re(1)Rb12 cuboctahedra, edges with eight equivalent Rb(2)Rb8Re4 cuboctahedra, faces with four equivalent Rb(2)Rb8Re4 cuboctahedra, and faces with six equivalent Re(1)Rb12 cuboctahedra. Re(1) is bonded to four equivalent Rb(2) and eight equivalent Rb(1) atoms to form ReRb12 cuboctahedra that share corners with four equivalent Re(1)Rb12 cuboctahedra, corners with eight equivalent Rb(2)Rb8Re4 cuboctahedra, edges with eight equivalent Re(1)Rb12 cuboctahedra, faces with four equivalent Re(1)Rb12 cuboctahedra, and faces with six equivalent Rb(2)Rb8Re4 cuboctahedra.

Rb3Re is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to four equivalent Rb(2) and four equivalent Re(1) atoms. All Rb(1)-Rb(2) bond lengths are 4.11 Å. All Rb(1)-Re(1) bond lengths are 4.11 Å. In the second Rb site, Rb(2) is bonded to eight equivalent Rb(1) and four equivalent Re(1) atoms to form distorted RbRb8Re4 cuboctahedra that share corners with four equivalent Rb(2)Rb8Re4 cuboctahedra, corners with eight equivalent Re(1)Rb12 cuboctahedra, edges with eight equivalent Rb(2)Rb8Re4 cuboctahedra, faces with four equivalent Rb(2)Rb8Re4 cuboctahedra, and faces with six equivalent Re(1)Rb12 cuboctahedra. All Rb(2)-Re(1) bond lengths are 4.27 Å. Re(1) is bonded to four equivalent Rb(2) and eight equivalent Rb(1) atoms to form ReRb12 cuboctahedra that share corners with four equivalent Re(1)Rb12 cuboctahedra, corners with eight equivalent Rb(2)Rb8Re4 cuboctahedra, edges with eight equivalent Re(1)Rb12 cuboctahedra, faces with four equivalent Re(1)Rb12 cuboctahedra, and faces with six equivalent Rb(2)Rb8Re4 cuboctahedra.

[CIF] data_Rb3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.022 _cell_length_b 7.022 _cell_length_c 7.022 _cell_angle_alpha 129.025 _cell_angle_beta 129.025 _cell_angle_gamma 74.970 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Re _chemical_formula_sum 'Rb3 Re1' _cell_volume 203.486 _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 0.250 0.500 1.0 Rb Rb1 1 0.250 0.750 0.500 1.0 Rb Rb2 1 0.500 0.500 0.000 1.0 Re Re3 1 0.000 0.000 0.000 1.0 [/CIF]

Na2MgGe2(SbO5)2

P1

triclinic

Na2MgGe2(SbO5)2 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(5), one O(7), and one O(9) atom. Mg(1) is bonded to one O(1), one O(10), one O(4), one O(5), and one O(8) atom to form distorted MgO5 trigonal bipyramids that share corners with two equivalent Sb(2)O6 octahedra, corners with two equivalent Ge(2)O4 tetrahedra, an edgeedge with one Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, and an edgeedge with one Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one O(10), one O(3), one O(4), and one O(9) atom to form GeO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-63°. In the second Ge site, Ge(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form GeO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-66°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with two equivalent Ge(1)O4 tetrahedra, corners with two equivalent Ge(2)O4 tetrahedra, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. In the second Sb site, Sb(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form distorted SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Ge(1)O4 tetrahedra, corners with two equivalent Ge(2)O4 tetrahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Mg(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Na(2), one Sb(1), and one Sb(2) atom. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Ge(1), and one Sb(1) atom to form distorted ONa2GeSb trigonal pyramids that share corners with two equivalent O(10)NaMgGeSb tetrahedra, a cornercorner with one O(5)Na2MgGeSb trigonal bipyramid, and an edgeedge with one O(5)Na2MgGeSb trigonal bipyramid. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Ge(1), and one Sb(2) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Mg(1), one Ge(2), and one Sb(1) atom to form distorted ONa2MgGeSb trigonal bipyramids that share corners with two equivalent O(10)NaMgGeSb tetrahedra, a cornercorner with one O(3)Na2GeSb trigonal pyramid, and an edgeedge with one O(3)Na2GeSb trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Na(1), one Ge(2), and one Sb(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Ge(2), and one Sb(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Mg(1), one Ge(2), and one Sb(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ge(1), and one Sb(1) atom. In the tenth O site, O(10) is bonded to one Na(2), one Mg(1), one Ge(1), and one Sb(2) atom to form distorted ONaMgGeSb tetrahedra that share corners with two equivalent O(5)Na2MgGeSb trigonal bipyramids and corners with two equivalent O(3)Na2GeSb trigonal pyramids.

Na2MgGe2(SbO5)2 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. The Na(1)-O(1) bond length is 2.33 Å. The Na(1)-O(3) bond length is 2.46 Å. The Na(1)-O(5) bond length is 2.64 Å. The Na(1)-O(6) bond length is 2.41 Å. The Na(1)-O(8) bond length is 2.34 Å. The Na(1)-O(9) bond length is 2.66 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(5), one O(7), and one O(9) atom. The Na(2)-O(10) bond length is 2.33 Å. The Na(2)-O(2) bond length is 2.32 Å. The Na(2)-O(3) bond length is 2.39 Å. The Na(2)-O(5) bond length is 2.74 Å. The Na(2)-O(7) bond length is 2.57 Å. The Na(2)-O(9) bond length is 2.70 Å. Mg(1) is bonded to one O(1), one O(10), one O(4), one O(5), and one O(8) atom to form distorted MgO5 trigonal bipyramids that share corners with two equivalent Sb(2)O6 octahedra, corners with two equivalent Ge(2)O4 tetrahedra, an edgeedge with one Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, and an edgeedge with one Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Mg(1)-O(1) bond length is 2.07 Å. The Mg(1)-O(10) bond length is 2.04 Å. The Mg(1)-O(4) bond length is 2.09 Å. The Mg(1)-O(5) bond length is 2.14 Å. The Mg(1)-O(8) bond length is 2.00 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one O(10), one O(3), one O(4), and one O(9) atom to form GeO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-63°. The Ge(1)-O(10) bond length is 1.83 Å. The Ge(1)-O(3) bond length is 1.79 Å. The Ge(1)-O(4) bond length is 1.76 Å. The Ge(1)-O(9) bond length is 1.80 Å. In the second Ge site, Ge(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form GeO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-66°. The Ge(2)-O(5) bond length is 1.84 Å. The Ge(2)-O(6) bond length is 1.78 Å. The Ge(2)-O(7) bond length is 1.82 Å. The Ge(2)-O(8) bond length is 1.77 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with two equivalent Ge(1)O4 tetrahedra, corners with two equivalent Ge(2)O4 tetrahedra, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. The Sb(1)-O(1) bond length is 1.95 Å. The Sb(1)-O(2) bond length is 1.95 Å. The Sb(1)-O(3) bond length is 2.05 Å. The Sb(1)-O(5) bond length is 2.21 Å. The Sb(1)-O(7) bond length is 2.07 Å. The Sb(1)-O(9) bond length is 2.04 Å. In the second Sb site, Sb(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form distorted SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Ge(1)O4 tetrahedra, corners with two equivalent Ge(2)O4 tetrahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. The Sb(2)-O(1) bond length is 2.54 Å. The Sb(2)-O(10) bond length is 2.18 Å. The Sb(2)-O(2) bond length is 2.10 Å. The Sb(2)-O(4) bond length is 2.45 Å. The Sb(2)-O(6) bond length is 2.16 Å. The Sb(2)-O(8) bond length is 2.52 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Mg(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Na(2), one Sb(1), and one Sb(2) atom. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Ge(1), and one Sb(1) atom to form distorted ONa2GeSb trigonal pyramids that share corners with two equivalent O(10)NaMgGeSb tetrahedra, a cornercorner with one O(5)Na2MgGeSb trigonal bipyramid, and an edgeedge with one O(5)Na2MgGeSb trigonal bipyramid. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Ge(1), and one Sb(2) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Mg(1), one Ge(2), and one Sb(1) atom to form distorted ONa2MgGeSb trigonal bipyramids that share corners with two equivalent O(10)NaMgGeSb tetrahedra, a cornercorner with one O(3)Na2GeSb trigonal pyramid, and an edgeedge with one O(3)Na2GeSb trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Na(1), one Ge(2), and one Sb(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Ge(2), and one Sb(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Mg(1), one Ge(2), and one Sb(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ge(1), and one Sb(1) atom. In the tenth O site, O(10) is bonded to one Na(2), one Mg(1), one Ge(1), and one Sb(2) atom to form distorted ONaMgGeSb tetrahedra that share corners with two equivalent O(5)Na2MgGeSb trigonal bipyramids and corners with two equivalent O(3)Na2GeSb trigonal pyramids.

[CIF] data_Na2MgGe2(SbO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.553 _cell_length_b 6.046 _cell_length_c 7.886 _cell_angle_alpha 108.662 _cell_angle_beta 102.712 _cell_angle_gamma 105.897 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2MgGe2(SbO5)2 _chemical_formula_sum 'Na2 Mg1 Ge2 Sb2 O10' _cell_volume 227.057 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.362 0.748 0.690 1.0 Na Na1 1 0.674 0.339 0.314 1.0 Mg Mg2 1 0.272 0.429 0.901 1.0 Ge Ge3 1 0.327 0.689 0.275 1.0 Ge Ge4 1 0.667 0.299 0.727 1.0 Sb Sb5 1 0.014 0.011 0.490 1.0 Sb Sb6 1 0.982 0.990 0.007 1.0 O O7 1 0.166 0.047 0.750 1.0 O O8 1 0.887 0.056 0.257 1.0 O O9 1 0.071 0.681 0.380 1.0 O O10 1 0.278 0.773 0.080 1.0 O O11 1 0.962 0.358 0.652 1.0 O O12 1 0.723 0.148 0.884 1.0 O O13 1 0.401 0.168 0.499 1.0 O O14 1 0.605 0.568 0.849 1.0 O O15 1 0.640 0.794 0.460 1.0 O O16 1 0.291 0.365 0.142 1.0 [/CIF]

Cs3AuGe4

Pmmn

orthorhombic

Cs3AuGe4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one Au(1), two equivalent Ge(1), and two equivalent Ge(2) atoms. In the second Cs site, Cs(2) is bonded to two equivalent Au(1) and four equivalent Ge(1) atoms to form a mixture of distorted edge and corner-sharing CsGe4Au2 octahedra. The corner-sharing octahedral tilt angles are 25°. Au(1) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Ge(1), and two equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Au(1) atom. In the second Ge site, Ge(2) is bonded in a 1-coordinate geometry to two equivalent Cs(1) and one Au(1) atom.

Cs3AuGe4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one Au(1), two equivalent Ge(1), and two equivalent Ge(2) atoms. The Cs(1)-Au(1) bond length is 3.62 Å. Both Cs(1)-Ge(1) bond lengths are 3.87 Å. There is one shorter (3.70 Å) and one longer (3.79 Å) Cs(1)-Ge(2) bond length. In the second Cs site, Cs(2) is bonded to two equivalent Au(1) and four equivalent Ge(1) atoms to form a mixture of distorted edge and corner-sharing CsGe4Au2 octahedra. The corner-sharing octahedral tilt angles are 25°. Both Cs(2)-Au(1) bond lengths are 3.73 Å. There are two shorter (3.82 Å) and two longer (3.84 Å) Cs(2)-Ge(1) bond lengths. Au(1) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Ge(1), and two equivalent Ge(2) atoms. Both Au(1)-Ge(1) bond lengths are 2.63 Å. Both Au(1)-Ge(2) bond lengths are 2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Au(1) atom. In the second Ge site, Ge(2) is bonded in a 1-coordinate geometry to two equivalent Cs(1) and one Au(1) atom.

[CIF] data_Cs3Ge4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.155 _cell_length_b 7.275 _cell_length_c 13.156 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3Ge4Au _chemical_formula_sum 'Cs6 Ge8 Au2' _cell_volume 589.086 _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 Cs Cs0 1 0.156 0.250 0.016 1.0 Cs Cs1 1 0.156 0.250 0.484 1.0 Cs Cs2 1 0.844 0.750 0.984 1.0 Cs Cs3 1 0.844 0.750 0.516 1.0 Cs Cs4 1 0.567 0.250 0.250 1.0 Cs Cs5 1 0.433 0.750 0.750 1.0 Ge Ge6 1 0.065 0.563 0.250 1.0 Ge Ge7 1 0.065 0.937 0.250 1.0 Ge Ge8 1 0.935 0.063 0.750 1.0 Ge Ge9 1 0.935 0.437 0.750 1.0 Ge Ge10 1 0.665 0.250 0.646 1.0 Ge Ge11 1 0.665 0.250 0.854 1.0 Ge Ge12 1 0.335 0.750 0.354 1.0 Ge Ge13 1 0.335 0.750 0.146 1.0 Au Au14 1 0.302 0.250 0.750 1.0 Au Au15 1 0.698 0.750 0.250 1.0 [/CIF]

Mn4N2Se3

Pnma

orthorhombic

Mn4N2Se3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent Se(2) atoms. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent Se(1) atoms. In the third Mn site, Mn(3) is bonded to two equivalent N(1), one Se(1), and three equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MnSe4N2 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. N(1) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted NMn4 tetrahedra that share corners with four equivalent Se(1)Mn4 tetrahedra and edges with two equivalent N(1)Mn4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Mn(2) and two equivalent Mn(3) atoms to form SeMn4 tetrahedra that share corners with two equivalent Se(1)Mn4 tetrahedra and corners with eight equivalent N(1)Mn4 tetrahedra. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Mn(1) and three equivalent Mn(3) atoms.

Mn4N2Se3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent Se(2) atoms. Both Mn(1)-N(1) bond lengths are 1.97 Å. Both Mn(1)-Se(2) bond lengths are 2.54 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent Se(1) atoms. Both Mn(2)-N(1) bond lengths are 1.80 Å. There is one shorter (2.39 Å) and one longer (2.51 Å) Mn(2)-Se(1) bond length. In the third Mn site, Mn(3) is bonded to two equivalent N(1), one Se(1), and three equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MnSe4N2 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. There is one shorter (1.91 Å) and one longer (1.95 Å) Mn(3)-N(1) bond length. The Mn(3)-Se(1) bond length is 2.61 Å. There are a spread of Mn(3)-Se(2) bond distances ranging from 2.60-2.63 Å. N(1) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted NMn4 tetrahedra that share corners with four equivalent Se(1)Mn4 tetrahedra and edges with two equivalent N(1)Mn4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Mn(2) and two equivalent Mn(3) atoms to form SeMn4 tetrahedra that share corners with two equivalent Se(1)Mn4 tetrahedra and corners with eight equivalent N(1)Mn4 tetrahedra. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Mn(1) and three equivalent Mn(3) atoms.

[CIF] data_Mn4Se3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.112 _cell_length_b 10.379 _cell_length_c 8.934 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4Se3N2 _chemical_formula_sum 'Mn16 Se12 N8' _cell_volume 566.750 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.490 0.250 0.852 1.0 Mn Mn1 1 0.990 0.250 0.648 1.0 Mn Mn2 1 0.510 0.750 0.148 1.0 Mn Mn3 1 0.010 0.750 0.352 1.0 Mn Mn4 1 0.788 0.250 0.404 1.0 Mn Mn5 1 0.288 0.250 0.096 1.0 Mn Mn6 1 0.212 0.750 0.596 1.0 Mn Mn7 1 0.712 0.750 0.904 1.0 Mn Mn8 1 0.702 0.468 0.069 1.0 Mn Mn9 1 0.202 0.032 0.431 1.0 Mn Mn10 1 0.298 0.968 0.931 1.0 Mn Mn11 1 0.798 0.532 0.569 1.0 Mn Mn12 1 0.298 0.532 0.931 1.0 Mn Mn13 1 0.798 0.968 0.569 1.0 Mn Mn14 1 0.702 0.032 0.069 1.0 Mn Mn15 1 0.202 0.468 0.431 1.0 Se Se16 1 0.884 0.250 0.144 1.0 Se Se17 1 0.384 0.250 0.356 1.0 Se Se18 1 0.116 0.750 0.856 1.0 Se Se19 1 0.616 0.750 0.644 1.0 Se Se20 1 0.569 0.563 0.327 1.0 Se Se21 1 0.069 0.937 0.173 1.0 Se Se22 1 0.431 0.063 0.673 1.0 Se Se23 1 0.931 0.437 0.827 1.0 Se Se24 1 0.431 0.437 0.673 1.0 Se Se25 1 0.931 0.063 0.827 1.0 Se Se26 1 0.569 0.937 0.327 1.0 Se Se27 1 0.069 0.563 0.173 1.0 N N28 1 0.559 0.621 0.989 1.0 N N29 1 0.059 0.879 0.511 1.0 N N30 1 0.441 0.121 0.011 1.0 N N31 1 0.941 0.379 0.489 1.0 N N32 1 0.441 0.379 0.011 1.0 N N33 1 0.941 0.121 0.489 1.0 N N34 1 0.559 0.879 0.989 1.0 N N35 1 0.059 0.621 0.511 1.0 [/CIF]

V4(OF3)3

P2

monoclinic

V4(OF3)3 crystallizes in the monoclinic P2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with four equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. In the second V site, V(2) is bonded to one O(3), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form VOF5 octahedra that share corners with two equivalent V(2)OF5 octahedra and corners with four equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 28-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom.

V4(OF3)3 crystallizes in the monoclinic P2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with four equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. The V(1)-O(1) bond length is 1.84 Å. The V(1)-O(2) bond length is 1.85 Å. The V(1)-F(2) bond length is 1.96 Å. The V(1)-F(3) bond length is 1.98 Å. The V(1)-F(4) bond length is 1.99 Å. The V(1)-F(5) bond length is 1.97 Å. In the second V site, V(2) is bonded to one O(3), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form VOF5 octahedra that share corners with two equivalent V(2)OF5 octahedra and corners with four equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 28-33°. The V(2)-O(3) bond length is 1.78 Å. The V(2)-F(1) bond length is 1.95 Å. The V(2)-F(2) bond length is 1.99 Å. The V(2)-F(3) bond length is 1.97 Å. The V(2)-F(4) bond length is 1.97 Å. The V(2)-F(5) bond length is 1.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom.

[CIF] data_V4(OF3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.288 _cell_length_b 7.205 _cell_length_c 5.493 _cell_angle_alpha 92.788 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4(OF3)3 _chemical_formula_sum 'V4 O3 F9' _cell_volume 209.016 _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 0.501 0.500 0.500 1.0 V V1 1 0.501 0.000 0.500 1.0 V V2 1 0.005 0.510 1.000 1.0 V V3 1 0.005 0.990 0.000 1.0 O O4 1 0.572 0.250 0.500 1.0 O O5 1 0.428 0.750 0.500 1.0 O O6 1 0.087 0.750 0.000 1.0 F F7 1 0.900 0.250 0.000 1.0 F F8 1 0.803 0.545 0.305 1.0 F F9 1 0.803 0.955 0.695 1.0 F F10 1 0.698 0.954 0.196 1.0 F F11 1 0.698 0.546 0.804 1.0 F F12 1 0.301 0.448 0.197 1.0 F F13 1 0.301 0.052 0.803 1.0 F F14 1 0.198 0.050 0.304 1.0 F F15 1 0.198 0.450 0.696 1.0 [/CIF]

Li2Mn3FeO8

P1

triclinic

Li2Mn3FeO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(14), one O(15), and one O(16) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(13), and one O(2) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the third Li site, Li(3) is bonded to one O(10), one O(4), one O(7), and one O(9) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, and an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-69°. In the fourth Li site, Li(4) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-69°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(12), one O(3), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 trigonal pyramid, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-53°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(3), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 trigonal pyramid, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. In the third Mn site, Mn(3) is bonded to one O(1), one O(10), one O(12), one O(13), one O(3), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 trigonal pyramid, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-53°. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(15), one O(2), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and an edgeedge with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-53°. In the fifth Mn site, Mn(5) is bonded to one O(14), one O(16), one O(2), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and an edgeedge with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. In the sixth Mn site, Mn(6) is bonded to one O(15), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and an edgeedge with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-53°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(14), one O(15), one O(16), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(13), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(4)O4 trigonal pyramids, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, and an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(4), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded to one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted corner-sharing OLiMn3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Mn(4), one Mn(5), and one Mn(6) atom to form distorted corner-sharing OLiMn3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(4), one Mn(5), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one Mn(4), one Mn(6), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(5), one Mn(6), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(3), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(2), one Mn(3), and one Fe(1) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Mn(1), one Mn(2), and one Fe(2) atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one O(12)LiMn2Fe tetrahedra, a cornercorner with one O(13)LiMn2Fe tetrahedra, corners with two equivalent O(3)LiMn3 tetrahedra, an edgeedge with one O(12)LiMn2Fe tetrahedra, and an edgeedge with one O(13)LiMn2Fe tetrahedra. In the twelfth O site, O(12) is bonded to one Li(2), one Mn(1), one Mn(3), and one Fe(2) atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one O(11)LiMn2Fe tetrahedra, a cornercorner with one O(13)LiMn2Fe tetrahedra, corners with two equivalent O(3)LiMn3 tetrahedra, an edgeedge with one O(11)LiMn2Fe tetrahedra, and an edgeedge with one O(13)LiMn2Fe tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(2), one Mn(2), one Mn(3), and one Fe(2) atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one O(11)LiMn2Fe tetrahedra, a cornercorner with one O(12)LiMn2Fe tetrahedra, corners with two equivalent O(3)LiMn3 tetrahedra, an edgeedge with one O(11)LiMn2Fe tetrahedra, and an edgeedge with one O(12)LiMn2Fe tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(1), one Mn(4), one Mn(5), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one O(15)LiMn2Fe tetrahedra, a cornercorner with one O(16)LiMn2Fe tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, an edgeedge with one O(15)LiMn2Fe tetrahedra, and an edgeedge with one O(16)LiMn2Fe tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(1), one Mn(4), one Mn(6), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one O(14)LiMn2Fe tetrahedra, a cornercorner with one O(16)LiMn2Fe tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, an edgeedge with one O(14)LiMn2Fe tetrahedra, and an edgeedge with one O(16)LiMn2Fe tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(1), one Mn(5), one Mn(6), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one O(14)LiMn2Fe tetrahedra, a cornercorner with one O(15)LiMn2Fe tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, an edgeedge with one O(14)LiMn2Fe tetrahedra, and an edgeedge with one O(15)LiMn2Fe tetrahedra.

Li2Mn3FeO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(14), one O(15), and one O(16) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(14) bond length is 1.97 Å. The Li(1)-O(15) bond length is 2.00 Å. The Li(1)-O(16) bond length is 1.97 Å. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(13), and one O(2) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. The Li(2)-O(11) bond length is 1.97 Å. The Li(2)-O(12) bond length is 2.00 Å. The Li(2)-O(13) bond length is 1.96 Å. The Li(2)-O(2) bond length is 2.01 Å. In the third Li site, Li(3) is bonded to one O(10), one O(4), one O(7), and one O(9) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, and an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-69°. The Li(3)-O(10) bond length is 1.92 Å. The Li(3)-O(4) bond length is 1.76 Å. The Li(3)-O(7) bond length is 1.91 Å. The Li(3)-O(9) bond length is 1.94 Å. In the fourth Li site, Li(4) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-69°. The Li(4)-O(3) bond length is 1.76 Å. The Li(4)-O(5) bond length is 1.91 Å. The Li(4)-O(6) bond length is 1.95 Å. The Li(4)-O(8) bond length is 1.91 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(12), one O(3), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 trigonal pyramid, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-53°. The Mn(1)-O(1) bond length is 1.91 Å. The Mn(1)-O(11) bond length is 1.94 Å. The Mn(1)-O(12) bond length is 1.95 Å. The Mn(1)-O(3) bond length is 1.90 Å. The Mn(1)-O(7) bond length is 1.98 Å. The Mn(1)-O(9) bond length is 1.99 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(3), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 trigonal pyramid, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. The Mn(2)-O(1) bond length is 2.17 Å. The Mn(2)-O(10) bond length is 2.00 Å. The Mn(2)-O(11) bond length is 1.97 Å. The Mn(2)-O(13) bond length is 1.97 Å. The Mn(2)-O(3) bond length is 2.12 Å. The Mn(2)-O(7) bond length is 2.01 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(10), one O(12), one O(13), one O(3), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 trigonal pyramid, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-53°. The Mn(3)-O(1) bond length is 1.91 Å. The Mn(3)-O(10) bond length is 1.98 Å. The Mn(3)-O(12) bond length is 1.95 Å. The Mn(3)-O(13) bond length is 1.95 Å. The Mn(3)-O(3) bond length is 1.90 Å. The Mn(3)-O(9) bond length is 1.99 Å. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(15), one O(2), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and an edgeedge with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-53°. The Mn(4)-O(14) bond length is 1.94 Å. The Mn(4)-O(15) bond length is 1.95 Å. The Mn(4)-O(2) bond length is 1.91 Å. The Mn(4)-O(4) bond length is 1.90 Å. The Mn(4)-O(5) bond length is 1.99 Å. The Mn(4)-O(6) bond length is 2.00 Å. In the fifth Mn site, Mn(5) is bonded to one O(14), one O(16), one O(2), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and an edgeedge with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. The Mn(5)-O(14) bond length is 1.97 Å. The Mn(5)-O(16) bond length is 1.96 Å. The Mn(5)-O(2) bond length is 2.15 Å. The Mn(5)-O(4) bond length is 2.12 Å. The Mn(5)-O(5) bond length is 2.03 Å. The Mn(5)-O(8) bond length is 2.02 Å. In the sixth Mn site, Mn(6) is bonded to one O(15), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and an edgeedge with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-53°. The Mn(6)-O(15) bond length is 1.95 Å. The Mn(6)-O(16) bond length is 1.94 Å. The Mn(6)-O(2) bond length is 1.91 Å. The Mn(6)-O(4) bond length is 1.90 Å. The Mn(6)-O(6) bond length is 1.99 Å. The Mn(6)-O(8) bond length is 1.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(14), one O(15), one O(16), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. The Fe(1)-O(10) bond length is 2.03 Å. The Fe(1)-O(14) bond length is 2.13 Å. The Fe(1)-O(15) bond length is 2.13 Å. The Fe(1)-O(16) bond length is 2.13 Å. The Fe(1)-O(7) bond length is 2.02 Å. The Fe(1)-O(9) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(13), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(4)O4 trigonal pyramids, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, and an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. The Fe(2)-O(11) bond length is 2.12 Å. The Fe(2)-O(12) bond length is 2.13 Å. The Fe(2)-O(13) bond length is 2.13 Å. The Fe(2)-O(5) bond length is 2.02 Å. The Fe(2)-O(6) bond length is 2.08 Å. The Fe(2)-O(8) bond length is 2.02 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(4), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded to one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted corner-sharing OLiMn3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Mn(4), one Mn(5), and one Mn(6) atom to form distorted corner-sharing OLiMn3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(4), one Mn(5), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one Mn(4), one Mn(6), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(5), one Mn(6), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(3), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(2), one Mn(3), and one Fe(1) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Mn(1), one Mn(2), and one Fe(2) atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one O(12)LiMn2Fe tetrahedra, a cornercorner with one O(13)LiMn2Fe tetrahedra, corners with two equivalent O(3)LiMn3 tetrahedra, an edgeedge with one O(12)LiMn2Fe tetrahedra, and an edgeedge with one O(13)LiMn2Fe tetrahedra. In the twelfth O site, O(12) is bonded to one Li(2), one Mn(1), one Mn(3), and one Fe(2) atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one O(11)LiMn2Fe tetrahedra, a cornercorner with one O(13)LiMn2Fe tetrahedra, corners with two equivalent O(3)LiMn3 tetrahedra, an edgeedge with one O(11)LiMn2Fe tetrahedra, and an edgeedge with one O(13)LiMn2Fe tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(2), one Mn(2), one Mn(3), and one Fe(2) atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one O(11)LiMn2Fe tetrahedra, a cornercorner with one O(12)LiMn2Fe tetrahedra, corners with two equivalent O(3)LiMn3 tetrahedra, an edgeedge with one O(11)LiMn2Fe tetrahedra, and an edgeedge with one O(12)LiMn2Fe tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(1), one Mn(4), one Mn(5), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one O(15)LiMn2Fe tetrahedra, a cornercorner with one O(16)LiMn2Fe tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, an edgeedge with one O(15)LiMn2Fe tetrahedra, and an edgeedge with one O(16)LiMn2Fe tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(1), one Mn(4), one Mn(6), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one O(14)LiMn2Fe tetrahedra, a cornercorner with one O(16)LiMn2Fe tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, an edgeedge with one O(14)LiMn2Fe tetrahedra, and an edgeedge with one O(16)LiMn2Fe tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(1), one Mn(5), one Mn(6), and one Fe(1) atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one O(14)LiMn2Fe tetrahedra, a cornercorner with one O(15)LiMn2Fe tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, an edgeedge with one O(14)LiMn2Fe tetrahedra, and an edgeedge with one O(15)LiMn2Fe tetrahedra.

[CIF] data_Li2Mn3FeO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.806 _cell_length_b 5.947 _cell_length_c 9.474 _cell_angle_alpha 89.935 _cell_angle_beta 90.044 _cell_angle_gamma 60.836 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Mn3FeO8 _chemical_formula_sum 'Li4 Mn6 Fe2 O16' _cell_volume 285.642 _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 0.666 0.668 0.889 1.0 Li Li1 1 0.333 0.333 0.389 1.0 Li Li2 1 1.000 0.007 0.998 1.0 Li Li3 1 0.001 0.993 0.499 1.0 Mn Mn4 1 0.340 0.830 0.213 1.0 Mn Mn5 1 0.831 0.339 0.218 1.0 Mn Mn6 1 0.832 0.830 0.213 1.0 Mn Mn7 1 0.169 0.170 0.713 1.0 Mn Mn8 1 0.170 0.658 0.719 1.0 Mn Mn9 1 0.659 0.171 0.714 1.0 Fe Fe10 1 0.337 0.327 0.995 1.0 Fe Fe11 1 0.663 0.673 0.494 1.0 O O12 1 0.652 0.698 0.101 1.0 O O13 1 0.347 0.304 0.600 1.0 O O14 1 0.016 0.970 0.314 1.0 O O15 1 0.985 0.028 0.813 1.0 O O16 1 0.323 0.843 0.605 1.0 O O17 1 0.838 0.321 0.598 1.0 O O18 1 0.166 0.158 0.107 1.0 O O19 1 0.833 0.841 0.606 1.0 O O20 1 0.161 0.681 0.099 1.0 O O21 1 0.679 0.158 0.106 1.0 O O22 1 0.512 0.529 0.335 1.0 O O23 1 0.521 0.960 0.334 1.0 O O24 1 0.960 0.529 0.335 1.0 O O25 1 0.040 0.469 0.835 1.0 O O26 1 0.480 0.040 0.834 1.0 O O27 1 0.488 0.471 0.834 1.0 [/CIF]

Nd3Au4

R-3

trigonal

Nd3Au4 crystallizes in the trigonal R-3 space group. Nd(1) is bonded in a 9-coordinate geometry to one Au(2), one Au(3), and seven equivalent Au(1) atoms. There are three inequivalent Au sites. In the first Au site, Au(2) is bonded to six equivalent Nd(1) atoms to form distorted face-sharing AuNd6 octahedra. In the second Au site, Au(1) is bonded in a 7-coordinate geometry to seven equivalent Nd(1) atoms. In the third Au site, Au(3) is bonded to six equivalent Nd(1) atoms to form distorted face-sharing AuNd6 octahedra.

Nd3Au4 crystallizes in the trigonal R-3 space group. Nd(1) is bonded in a 9-coordinate geometry to one Au(2), one Au(3), and seven equivalent Au(1) atoms. The Nd(1)-Au(2) bond length is 3.17 Å. The Nd(1)-Au(3) bond length is 3.05 Å. There are a spread of Nd(1)-Au(1) bond distances ranging from 2.97-3.38 Å. There are three inequivalent Au sites. In the first Au site, Au(2) is bonded to six equivalent Nd(1) atoms to form distorted face-sharing AuNd6 octahedra. In the second Au site, Au(1) is bonded in a 7-coordinate geometry to seven equivalent Nd(1) atoms. In the third Au site, Au(3) is bonded to six equivalent Nd(1) atoms to form distorted face-sharing AuNd6 octahedra.

[CIF] data_Nd3Au4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.257 _cell_length_b 8.257 _cell_length_c 8.257 _cell_angle_alpha 114.045 _cell_angle_beta 114.045 _cell_angle_gamma 114.045 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3Au4 _chemical_formula_sum 'Nd6 Au8' _cell_volume 340.919 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.273 0.400 0.017 1.0 Nd Nd1 1 0.017 0.273 0.400 1.0 Nd Nd2 1 0.400 0.017 0.273 1.0 Nd Nd3 1 0.727 0.600 0.983 1.0 Nd Nd4 1 0.983 0.727 0.600 1.0 Nd Nd5 1 0.600 0.983 0.727 1.0 Au Au6 1 0.437 0.769 0.930 1.0 Au Au7 1 0.930 0.437 0.769 1.0 Au Au8 1 0.769 0.930 0.437 1.0 Au Au9 1 0.563 0.231 0.070 1.0 Au Au10 1 0.070 0.563 0.231 1.0 Au Au11 1 0.231 0.070 0.563 1.0 Au Au12 1 0.500 0.500 0.500 1.0 Au Au13 1 0.000 0.000 0.000 1.0 [/CIF]

Mg6NbSiO8

P4/mmm

tetragonal

Mg6NbSiO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Si(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with four equivalent Si(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Si(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form SiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Si(1)O6 octahedra, edges with four equivalent Nb(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Si(1) atom to form OMg5Si octahedra that share corners with six equivalent O(1)Mg5Si octahedra, edges with four equivalent O(3)Mg2Nb2Si2 octahedra, edges with four equivalent O(2)Mg5Nb octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Nb(1) atom to form OMg5Nb octahedra that share corners with six equivalent O(2)Mg5Nb octahedra, edges with four equivalent O(3)Mg2Nb2Si2 octahedra, edges with four equivalent O(1)Mg5Si octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Nb(1), and two equivalent Si(1) atoms to form OMg2Nb2Si2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Mg2Nb2Si2 octahedra, edges with four equivalent O(3)Mg2Nb2Si2 octahedra, edges with four equivalent O(2)Mg5Nb octahedra, and edges with four equivalent O(1)Mg5Si octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg2Nb2Si2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)Mg5Nb octahedra, edges with four equivalent O(1)Mg5Si octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedra are not tilted.

Mg6NbSiO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Si(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.09 Å. All Mg(1)-O(4) bond lengths are 2.17 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.08 Å. All Mg(2)-O(4) bond lengths are 2.17 Å. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. The Mg(3)-O(3) bond length is 2.26 Å. The Mg(3)-O(4) bond length is 2.14 Å. Both Mg(3)-O(1) bond lengths are 2.17 Å. Both Mg(3)-O(2) bond lengths are 2.17 Å. Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with four equivalent Si(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Nb(1)-O(2) bond lengths are 2.32 Å. All Nb(1)-O(3) bond lengths are 2.17 Å. Si(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form SiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Si(1)O6 octahedra, edges with four equivalent Nb(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Si(1)-O(1) bond lengths are 2.30 Å. All Si(1)-O(3) bond lengths are 2.17 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Si(1) atom to form OMg5Si octahedra that share corners with six equivalent O(1)Mg5Si octahedra, edges with four equivalent O(3)Mg2Nb2Si2 octahedra, edges with four equivalent O(2)Mg5Nb octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Nb(1) atom to form OMg5Nb octahedra that share corners with six equivalent O(2)Mg5Nb octahedra, edges with four equivalent O(3)Mg2Nb2Si2 octahedra, edges with four equivalent O(1)Mg5Si octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Nb(1), and two equivalent Si(1) atoms to form OMg2Nb2Si2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Mg2Nb2Si2 octahedra, edges with four equivalent O(3)Mg2Nb2Si2 octahedra, edges with four equivalent O(2)Mg5Nb octahedra, and edges with four equivalent O(1)Mg5Si octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg2Nb2Si2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)Mg5Nb octahedra, edges with four equivalent O(1)Mg5Si octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Mg6NbSiO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.796 _cell_length_b 4.339 _cell_length_c 4.339 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6NbSiO8 _chemical_formula_sum 'Mg6 Nb1 Si1 O8' _cell_volume 165.636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.000 0.000 1.0 Mg Mg1 1 0.500 0.500 0.500 1.0 Mg Mg2 1 0.257 0.000 0.500 1.0 Mg Mg3 1 0.743 0.000 0.500 1.0 Mg Mg4 1 0.257 0.500 0.000 1.0 Mg Mg5 1 0.743 0.500 0.000 1.0 Nb Nb6 1 0.000 0.500 0.500 1.0 Si Si7 1 0.000 0.000 0.000 1.0 O O8 1 0.262 0.000 0.000 1.0 O O9 1 0.738 0.000 0.000 1.0 O O10 1 0.264 0.500 0.500 1.0 O O11 1 0.736 0.500 0.500 1.0 O O12 1 0.000 0.000 0.500 1.0 O O13 1 0.500 0.000 0.500 1.0 O O14 1 0.000 0.500 0.000 1.0 O O15 1 0.500 0.500 0.000 1.0 [/CIF]

KTiO3

P4mm

tetragonal

KTiO3 crystallizes in the tetragonal P4mm space group. K(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Ti(1) atom.

KTiO3 crystallizes in the tetragonal P4mm space group. K(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All K(1)-O(1) bond lengths are 2.91 Å. All K(1)-O(2) bond lengths are 2.85 Å. Ti(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. The Ti(1)-O(2) bond length is 1.73 Å. All Ti(1)-O(1) bond lengths are 1.95 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Ti(1) atom.

[CIF] data_KTiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.692 _cell_length_b 3.692 _cell_length_c 5.767 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTiO3 _chemical_formula_sum 'K1 Ti1 O3' _cell_volume 78.596 _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 0.500 0.500 0.996 1.0 Ti Ti1 1 0.000 0.000 0.495 1.0 O O2 1 0.500 0.000 0.606 1.0 O O3 1 0.000 0.500 0.606 1.0 O O4 1 0.000 0.000 0.195 1.0 [/CIF]

Rb2RhTlF6

Fm-3m

cubic

Rb2RhTlF6 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 Rh(1)F6 octahedra, and faces with four equivalent Tl(1)F6 octahedra. Rh(1) is bonded to six equivalent F(1) atoms to form RhF6 octahedra that share corners with six equivalent Tl(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Tl(1) is bonded to six equivalent F(1) atoms to form TlF6 octahedra that share corners with six equivalent Rh(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 6-coordinate geometry to four equivalent Rb(1), one Rh(1), and one Tl(1) atom.

Rb2RhTlF6 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 Rh(1)F6 octahedra, and faces with four equivalent Tl(1)F6 octahedra. All Rb(1)-F(1) bond lengths are 3.29 Å. Rh(1) is bonded to six equivalent F(1) atoms to form RhF6 octahedra that share corners with six equivalent Tl(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Rh(1)-F(1) bond lengths are 2.02 Å. Tl(1) is bonded to six equivalent F(1) atoms to form TlF6 octahedra that share corners with six equivalent Rh(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Tl(1)-F(1) bond lengths are 2.61 Å. F(1) is bonded in a 6-coordinate geometry to four equivalent Rb(1), one Rh(1), and one Tl(1) atom.

[CIF] data_Rb2TlRhF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.549 _cell_length_b 6.549 _cell_length_c 6.549 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2TlRhF6 _chemical_formula_sum 'Rb2 Tl1 Rh1 F6' _cell_volume 198.582 _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 0.250 0.250 0.250 1.0 Rb Rb1 1 0.750 0.750 0.750 1.0 Tl Tl2 1 0.500 0.500 0.500 1.0 Rh Rh3 1 0.000 0.000 0.000 1.0 F F4 1 0.218 0.218 0.782 1.0 F F5 1 0.218 0.782 0.782 1.0 F F6 1 0.782 0.782 0.218 1.0 F F7 1 0.218 0.782 0.218 1.0 F F8 1 0.782 0.218 0.782 1.0 F F9 1 0.782 0.218 0.218 1.0 [/CIF]

ScN

F-43m

cubic

ScN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. Sc(1) is bonded to four equivalent N(1) atoms to form corner-sharing ScN4 tetrahedra. N(1) is bonded to four equivalent Sc(1) atoms to form corner-sharing NSc4 tetrahedra.

ScN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. Sc(1) is bonded to four equivalent N(1) atoms to form corner-sharing ScN4 tetrahedra. All Sc(1)-N(1) bond lengths are 2.12 Å. N(1) is bonded to four equivalent Sc(1) atoms to form corner-sharing NSc4 tetrahedra.

[CIF] data_ScN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.462 _cell_length_b 3.462 _cell_length_c 3.462 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScN _chemical_formula_sum 'Sc1 N1' _cell_volume 29.333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.000 0.000 0.000 1.0 N N1 1 0.250 0.250 0.250 1.0 [/CIF]

Ca2Ta2FeO8

C2

monoclinic

Ca2Ta2FeO8 crystallizes in the monoclinic C2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(8), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted TaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted TaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are eight inequivalent O sites. In the first O site, O(7) is bonded to one Ca(1), two equivalent Ca(2), and one Ta(2) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the second O site, O(8) is bonded to one Ca(2), two equivalent Ca(1), and one Ta(1) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Fe(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Fe(2) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Ta(1), one Fe(1), and one Fe(2) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Ta(2), one Fe(1), and one Fe(2) atom. In the seventh O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ta(1), and one Ta(2) atom. In the eighth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ta(1), and one Ta(2) atom.

Ca2Ta2FeO8 crystallizes in the monoclinic C2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. The Ca(1)-O(7) bond length is 2.24 Å. There is one shorter (2.58 Å) and one longer (2.96 Å) Ca(1)-O(5) bond length. There is one shorter (2.24 Å) and one longer (2.87 Å) Ca(1)-O(6) bond length. There is one shorter (2.22 Å) and one longer (2.36 Å) Ca(1)-O(8) bond length. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(8), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. The Ca(2)-O(8) bond length is 2.24 Å. There is one shorter (2.24 Å) and one longer (2.87 Å) Ca(2)-O(5) bond length. There is one shorter (2.58 Å) and one longer (2.97 Å) Ca(2)-O(6) bond length. There is one shorter (2.22 Å) and one longer (2.35 Å) Ca(2)-O(7) bond length. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted TaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. The Ta(1)-O(1) bond length is 2.01 Å. The Ta(1)-O(2) bond length is 2.09 Å. The Ta(1)-O(3) bond length is 1.89 Å. The Ta(1)-O(5) bond length is 2.04 Å. The Ta(1)-O(6) bond length is 2.28 Å. The Ta(1)-O(8) bond length is 1.93 Å. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted TaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Ta(2)-O(1) bond length is 2.09 Å. The Ta(2)-O(2) bond length is 2.01 Å. The Ta(2)-O(4) bond length is 1.89 Å. The Ta(2)-O(5) bond length is 2.27 Å. The Ta(2)-O(6) bond length is 2.04 Å. The Ta(2)-O(7) bond length is 1.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. Both Fe(1)-O(1) bond lengths are 2.28 Å. Both Fe(1)-O(3) bond lengths are 2.06 Å. Both Fe(1)-O(4) bond lengths are 2.44 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. Both Fe(2)-O(2) bond lengths are 2.28 Å. Both Fe(2)-O(3) bond lengths are 2.43 Å. Both Fe(2)-O(4) bond lengths are 2.06 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded to one Ca(1), two equivalent Ca(2), and one Ta(2) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the second O site, O(8) is bonded to one Ca(2), two equivalent Ca(1), and one Ta(1) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Fe(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Fe(2) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Ta(1), one Fe(1), and one Fe(2) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Ta(2), one Fe(1), and one Fe(2) atom. In the seventh O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ta(1), and one Ta(2) atom. In the eighth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ta(1), and one Ta(2) atom.

[CIF] data_Ca2Ta2FeO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.444 _cell_length_b 6.477 _cell_length_c 10.062 _cell_angle_alpha 108.759 _cell_angle_beta 91.964 _cell_angle_gamma 90.007 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Ta2FeO8 _chemical_formula_sum 'Ca4 Ta4 Fe2 O16' _cell_volume 335.710 _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 0.756 0.458 0.581 1.0 Ca Ca1 1 0.744 0.876 0.418 1.0 Ca Ca2 1 0.244 0.540 0.418 1.0 Ca Ca3 1 0.255 0.122 0.581 1.0 Ta Ta4 1 0.743 0.258 0.226 1.0 Ta Ta5 1 0.756 0.032 0.773 1.0 Ta Ta6 1 0.256 0.741 0.773 1.0 Ta Ta7 1 0.243 0.966 0.226 1.0 Fe Fe8 1 0.250 0.354 0.999 1.0 Fe Fe9 1 0.750 0.643 1.000 1.0 O O10 1 0.074 0.189 0.142 1.0 O O11 1 0.425 0.047 0.858 1.0 O O12 1 0.925 0.809 0.857 1.0 O O13 1 0.574 0.951 0.142 1.0 O O14 1 0.575 0.404 0.116 1.0 O O15 1 0.924 0.287 0.883 1.0 O O16 1 0.424 0.594 0.883 1.0 O O17 1 0.075 0.710 0.116 1.0 O O18 1 0.484 0.245 0.365 1.0 O O19 1 0.016 0.881 0.634 1.0 O O20 1 0.984 0.117 0.365 1.0 O O21 1 0.516 0.753 0.635 1.0 O O22 1 0.338 0.843 0.371 1.0 O O23 1 0.161 0.472 0.628 1.0 O O24 1 0.661 0.155 0.628 1.0 O O25 1 0.838 0.526 0.371 1.0 [/CIF]

Li5Mn2CoO8

P-1

triclinic

Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to two equivalent O(7) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(5)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Li site, Li(3) is bonded to two equivalent O(8) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(6)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-14°. In the fifth Li site, Li(5) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the sixth Li site, Li(6) is bonded to one O(1), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(7), two equivalent O(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the second Mn site, Mn(2) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(5) and four equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the second Co site, Co(2) is bonded to two equivalent O(6) and four equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(6)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one Li(6), two equivalent Li(1), and two equivalent Mn(2) atoms to form OLi4Mn2 octahedra that share corners with three equivalent O(6)Li3Mn2Co octahedra, corners with three equivalent O(2)Li4Mn2 octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, and edges with four equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second O site, O(2) is bonded to one Li(4), one Li(5), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with three equivalent O(5)Li3Mn2Co octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(5)Li3Mn2Co octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(4)Li5Mn octahedra, and edges with four equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(4), two equivalent Li(5), and one Mn(1) atom to form OLi5Mn octahedra that share corners with three equivalent O(7)Li3MnCo2 octahedra, corners with three equivalent O(4)Li5Mn octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(4)Li5Mn octahedra, edges with two equivalent O(5)Li3Mn2Co octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, and edges with four equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(4), two equivalent Li(6), and one Mn(2) atom to form OLi5Mn octahedra that share corners with three equivalent O(8)Li3MnCo2 octahedra, corners with three equivalent O(3)Li5Mn octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(3)Li5Mn octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(4)Li5Mn octahedra, and edges with four equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(5)Li3Mn2Co octahedra, corners with three equivalent O(2)Li4Mn2 octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with three equivalent O(5)Li3Mn2Co octahedra, and edges with six equivalent O(7)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(3), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(6)Li3Mn2Co octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(4)Li5Mn octahedra, edges with three equivalent O(6)Li3Mn2Co octahedra, and edges with six equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(2), two equivalent Li(5), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(7)Li3MnCo2 octahedra, corners with three equivalent O(3)Li5Mn octahedra, an edgeedge with one O(3)Li5Mn octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with three equivalent O(7)Li3MnCo2 octahedra, and edges with six equivalent O(5)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the eighth O site, O(8) is bonded to one Li(3), two equivalent Li(6), one Mn(2), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(8)Li3MnCo2 octahedra, corners with three equivalent O(4)Li5Mn octahedra, an edgeedge with one O(4)Li5Mn octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(8)Li3MnCo2 octahedra, and edges with six equivalent O(6)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. The Li(1)-O(3) bond length is 2.25 Å. The Li(1)-O(4) bond length is 2.18 Å. There is one shorter (2.18 Å) and one longer (2.23 Å) Li(1)-O(1) bond length. There is one shorter (2.18 Å) and one longer (2.20 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded to two equivalent O(7) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(5)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Li(2)-O(7) bond lengths are 2.12 Å. There are two shorter (2.13 Å) and two longer (2.23 Å) Li(2)-O(5) bond lengths. In the third Li site, Li(3) is bonded to two equivalent O(8) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(6)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Both Li(3)-O(8) bond lengths are 2.19 Å. There are two shorter (2.14 Å) and two longer (2.15 Å) Li(3)-O(6) bond lengths. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-14°. The Li(4)-O(1) bond length is 2.09 Å. The Li(4)-O(2) bond length is 2.07 Å. There is one shorter (2.08 Å) and one longer (2.10 Å) Li(4)-O(3) bond length. There is one shorter (2.08 Å) and one longer (2.10 Å) Li(4)-O(4) bond length. In the fifth Li site, Li(5) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. The Li(5)-O(2) bond length is 2.03 Å. The Li(5)-O(5) bond length is 2.17 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Li(5)-O(3) bond length. There is one shorter (2.15 Å) and one longer (2.29 Å) Li(5)-O(7) bond length. In the sixth Li site, Li(6) is bonded to one O(1), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. The Li(6)-O(1) bond length is 2.03 Å. The Li(6)-O(6) bond length is 2.07 Å. Both Li(6)-O(4) bond lengths are 1.99 Å. There is one shorter (2.27 Å) and one longer (2.29 Å) Li(6)-O(8) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(7), two equivalent O(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The Mn(1)-O(3) bond length is 1.82 Å. The Mn(1)-O(7) bond length is 2.04 Å. Both Mn(1)-O(2) bond lengths are 1.93 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) Mn(1)-O(5) bond length. In the second Mn site, Mn(2) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. The Mn(2)-O(4) bond length is 1.81 Å. The Mn(2)-O(8) bond length is 2.08 Å. Both Mn(2)-O(1) bond lengths are 1.94 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Mn(2)-O(6) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(5) and four equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. Both Co(1)-O(5) bond lengths are 1.95 Å. There are two shorter (1.87 Å) and two longer (2.11 Å) Co(1)-O(7) bond lengths. In the second Co site, Co(2) is bonded to two equivalent O(6) and four equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(6)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. Both Co(2)-O(6) bond lengths are 2.11 Å. All Co(2)-O(8) bond lengths are 1.94 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one Li(6), two equivalent Li(1), and two equivalent Mn(2) atoms to form OLi4Mn2 octahedra that share corners with three equivalent O(6)Li3Mn2Co octahedra, corners with three equivalent O(2)Li4Mn2 octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, and edges with four equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second O site, O(2) is bonded to one Li(4), one Li(5), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with three equivalent O(5)Li3Mn2Co octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(5)Li3Mn2Co octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(4)Li5Mn octahedra, and edges with four equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(4), two equivalent Li(5), and one Mn(1) atom to form OLi5Mn octahedra that share corners with three equivalent O(7)Li3MnCo2 octahedra, corners with three equivalent O(4)Li5Mn octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(4)Li5Mn octahedra, edges with two equivalent O(5)Li3Mn2Co octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, and edges with four equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(4), two equivalent Li(6), and one Mn(2) atom to form OLi5Mn octahedra that share corners with three equivalent O(8)Li3MnCo2 octahedra, corners with three equivalent O(3)Li5Mn octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(3)Li5Mn octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(4)Li5Mn octahedra, and edges with four equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(5)Li3Mn2Co octahedra, corners with three equivalent O(2)Li4Mn2 octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with three equivalent O(5)Li3Mn2Co octahedra, and edges with six equivalent O(7)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(3), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(6)Li3Mn2Co octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(4)Li5Mn octahedra, edges with three equivalent O(6)Li3Mn2Co octahedra, and edges with six equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(2), two equivalent Li(5), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(7)Li3MnCo2 octahedra, corners with three equivalent O(3)Li5Mn octahedra, an edgeedge with one O(3)Li5Mn octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with three equivalent O(7)Li3MnCo2 octahedra, and edges with six equivalent O(5)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the eighth O site, O(8) is bonded to one Li(3), two equivalent Li(6), one Mn(2), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(8)Li3MnCo2 octahedra, corners with three equivalent O(4)Li5Mn octahedra, an edgeedge with one O(4)Li5Mn octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(8)Li3MnCo2 octahedra, and edges with six equivalent O(6)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

[CIF] data_Li5Mn2CoO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.892 _cell_length_b 5.075 _cell_length_c 9.740 _cell_angle_alpha 79.150 _cell_angle_beta 89.392 _cell_angle_gamma 89.876 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Mn2CoO8 _chemical_formula_sum 'Li5 Mn2 Co1 O8' _cell_volume 140.373 _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 Co Co0 1 0.500 0.750 0.250 1.0 Li Li1 1 1.000 0.750 0.750 1.0 Li Li2 1 1.000 0.250 0.250 1.0 Li Li3 1 0.500 0.250 0.750 1.0 Li Li4 1 0.503 0.002 0.510 1.0 Li Li5 1 0.497 0.498 0.990 1.0 Mn Mn6 1 0.994 0.015 0.994 1.0 Mn Mn7 1 0.006 0.485 0.507 1.0 O O8 1 0.498 0.887 0.891 1.0 O O9 1 0.502 0.613 0.609 1.0 O O10 1 0.001 0.150 0.613 1.0 O O11 1 0.999 0.350 0.887 1.0 O O12 1 0.509 0.392 0.384 1.0 O O13 1 0.491 0.108 0.116 1.0 O O14 1 0.976 0.654 0.132 1.0 O O15 1 0.024 0.846 0.368 1.0 [/CIF]

CaSn(SO4)3

R3c

trigonal

CaSn(SO4)3 crystallizes in the trigonal R3c space group. Ca(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Sn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form SnO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-39°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Sn(1) and one S(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Sn(1) and one S(1) atom. In the fourth O site, O(1) is bonded in a distorted linear geometry to one Ca(1) and one S(1) atom.

CaSn(SO4)3 crystallizes in the trigonal R3c space group. Ca(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. All Ca(1)-O(1) bond lengths are 2.26 Å. All Ca(1)-O(3) bond lengths are 2.25 Å. Sn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form SnO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. All Sn(1)-O(2) bond lengths are 2.11 Å. All Sn(1)-O(4) bond lengths are 2.10 Å. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-39°. The S(1)-O(1) bond length is 1.44 Å. The S(1)-O(2) bond length is 1.54 Å. The S(1)-O(3) bond length is 1.45 Å. The S(1)-O(4) bond length is 1.52 Å. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Sn(1) and one S(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Sn(1) and one S(1) atom. In the fourth O site, O(1) is bonded in a distorted linear geometry to one Ca(1) and one S(1) atom.

[CIF] data_CaSn(SO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.076 _cell_length_b 9.076 _cell_length_c 9.207 _cell_angle_alpha 60.470 _cell_angle_beta 60.470 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSn(SO4)3 _chemical_formula_sum 'Ca2 Sn2 S6 O24' _cell_volume 540.108 _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 0.363 0.363 0.911 1.0 Ca Ca1 1 0.863 0.863 0.411 1.0 O O2 1 0.305 0.103 0.095 1.0 O O3 1 0.497 0.305 0.095 1.0 O O4 1 0.103 0.497 0.095 1.0 O O5 1 0.603 0.805 0.595 1.0 O O6 1 0.997 0.603 0.595 1.0 O O7 1 0.805 0.997 0.595 1.0 O O8 1 0.758 0.861 0.914 1.0 O O9 1 0.467 0.758 0.914 1.0 O O10 1 0.861 0.467 0.914 1.0 O O11 1 0.361 0.258 0.414 1.0 O O12 1 0.967 0.361 0.414 1.0 O O13 1 0.258 0.967 0.414 1.0 O O14 1 0.628 0.187 0.776 1.0 O O15 1 0.408 0.628 0.776 1.0 O O16 1 0.187 0.408 0.776 1.0 O O17 1 0.687 0.128 0.276 1.0 O O18 1 0.908 0.687 0.276 1.0 O O19 1 0.128 0.908 0.276 1.0 O O20 1 0.449 0.782 0.231 1.0 O O21 1 0.537 0.449 0.231 1.0 O O22 1 0.782 0.537 0.231 1.0 O O23 1 0.282 0.949 0.731 1.0 O O24 1 0.037 0.282 0.731 1.0 O O25 1 0.949 0.037 0.731 1.0 S S26 1 0.280 0.947 0.247 1.0 S S27 1 0.526 0.280 0.247 1.0 S S28 1 0.947 0.526 0.247 1.0 S S29 1 0.447 0.780 0.747 1.0 S S30 1 0.026 0.447 0.747 1.0 S S31 1 0.780 0.026 0.747 1.0 Sn Sn32 1 0.651 0.651 0.048 1.0 Sn Sn33 1 0.151 0.151 0.548 1.0 [/CIF]

(SO3)2(O2)9

C2

monoclinic

(SO3)2(O2)9 is Indium-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of twelve hydrogen peroxide molecules, four sulfur trioxide molecules, and four trioxidane molecules.

(SO3)2(O2)9 is Indium-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of twelve hydrogen peroxide molecules, four sulfur trioxide molecules, and four trioxidane molecules.

[CIF] data_SO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.798 _cell_length_b 11.798 _cell_length_c 7.043 _cell_angle_alpha 74.562 _cell_angle_beta 74.562 _cell_angle_gamma 37.891 _symmetry_Int_Tables_number 1 _chemical_formula_structural SO12 _chemical_formula_sum 'S2 O24' _cell_volume 577.743 _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 S S0 1 0.316 0.905 0.192 1.0 S S1 1 0.095 0.684 0.808 1.0 O O2 1 0.271 0.161 0.723 1.0 O O3 1 0.839 0.729 0.277 1.0 O O4 1 0.121 0.049 0.258 1.0 O O5 1 0.951 0.879 0.742 1.0 O O6 1 0.431 0.899 0.242 1.0 O O7 1 0.101 0.569 0.758 1.0 O O8 1 0.395 0.767 0.079 1.0 O O9 1 0.233 0.605 0.921 1.0 O O10 1 0.825 0.472 0.188 1.0 O O11 1 0.528 0.175 0.812 1.0 O O12 1 0.542 0.155 0.988 1.0 O O13 1 0.845 0.458 0.012 1.0 O O14 1 0.820 0.102 0.232 1.0 O O15 1 0.898 0.180 0.768 1.0 O O16 1 0.427 0.494 0.348 1.0 O O17 1 0.506 0.573 0.652 1.0 O O18 1 0.440 0.720 0.660 1.0 O O19 1 0.280 0.560 0.340 1.0 O O20 1 0.043 0.120 0.692 1.0 O O21 1 0.880 0.957 0.308 1.0 O O22 1 0.385 0.156 0.417 1.0 O O23 1 0.844 0.615 0.583 1.0 O O24 1 0.414 0.085 0.597 1.0 O O25 1 0.915 0.586 0.403 1.0 [/CIF]

MgBiF5

P2_1/c

monoclinic

MgBiF5 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form distorted MgF6 octahedra that share corners with five equivalent Bi(1)F6 octahedra, an edgeedge with one Mg(1)F6 octahedra, and an edgeedge with one Bi(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. Bi(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form distorted BiF6 octahedra that share corners with two equivalent Bi(1)F6 octahedra, corners with five equivalent Mg(1)F6 octahedra, and an edgeedge with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 10-54°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one Bi(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one Bi(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Bi(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Mg(1) and one Bi(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Bi(1) atoms.

MgBiF5 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form distorted MgF6 octahedra that share corners with five equivalent Bi(1)F6 octahedra, an edgeedge with one Mg(1)F6 octahedra, and an edgeedge with one Bi(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. The Mg(1)-F(1) bond length is 1.98 Å. The Mg(1)-F(3) bond length is 1.97 Å. The Mg(1)-F(4) bond length is 1.95 Å. The Mg(1)-F(5) bond length is 2.26 Å. There is one shorter (2.04 Å) and one longer (2.10 Å) Mg(1)-F(2) bond length. Bi(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form distorted BiF6 octahedra that share corners with two equivalent Bi(1)F6 octahedra, corners with five equivalent Mg(1)F6 octahedra, and an edgeedge with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 10-54°. The Bi(1)-F(1) bond length is 2.23 Å. The Bi(1)-F(2) bond length is 2.33 Å. The Bi(1)-F(3) bond length is 2.21 Å. The Bi(1)-F(4) bond length is 2.25 Å. There is one shorter (2.28 Å) and one longer (2.46 Å) Bi(1)-F(5) bond length. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one Bi(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one Bi(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Bi(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Mg(1) and one Bi(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Bi(1) atoms.

[CIF] data_MgBiF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.462 _cell_length_b 5.390 _cell_length_c 8.424 _cell_angle_alpha 76.487 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBiF5 _chemical_formula_sum 'Mg4 Bi4 F20' _cell_volume 461.862 _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 Mg Mg0 1 0.011 0.518 0.802 1.0 Mg Mg1 1 0.511 0.482 0.698 1.0 Mg Mg2 1 0.989 0.482 0.198 1.0 Mg Mg3 1 0.489 0.518 0.302 1.0 Bi Bi4 1 0.767 0.096 0.606 1.0 Bi Bi5 1 0.267 0.904 0.894 1.0 Bi Bi6 1 0.233 0.904 0.394 1.0 Bi Bi7 1 0.733 0.096 0.106 1.0 F F8 1 0.904 0.394 0.643 1.0 F F9 1 0.404 0.606 0.857 1.0 F F10 1 0.096 0.606 0.357 1.0 F F11 1 0.596 0.394 0.143 1.0 F F12 1 0.597 0.365 0.503 1.0 F F13 1 0.097 0.635 0.997 1.0 F F14 1 0.403 0.635 0.497 1.0 F F15 1 0.903 0.365 0.003 1.0 F F16 1 0.413 0.160 0.752 1.0 F F17 1 0.913 0.840 0.748 1.0 F F18 1 0.587 0.840 0.248 1.0 F F19 1 0.087 0.160 0.252 1.0 F F20 1 0.135 0.242 0.823 1.0 F F21 1 0.635 0.758 0.677 1.0 F F22 1 0.865 0.758 0.177 1.0 F F23 1 0.365 0.242 0.323 1.0 F F24 1 0.669 0.218 0.818 1.0 F F25 1 0.169 0.782 0.682 1.0 F F26 1 0.331 0.782 0.182 1.0 F F27 1 0.831 0.218 0.318 1.0 [/CIF]

Ho5In3

P6_3/mcm

hexagonal

Ho5In3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 6-coordinate geometry to six equivalent In(1) atoms. In the second Ho site, Ho(2) is bonded in a 5-coordinate geometry to five equivalent In(1) atoms. In(1) is bonded in a 9-coordinate geometry to four equivalent Ho(1) and five equivalent Ho(2) atoms.

Ho5In3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 6-coordinate geometry to six equivalent In(1) atoms. All Ho(1)-In(1) bond lengths are 3.19 Å. In the second Ho site, Ho(2) is bonded in a 5-coordinate geometry to five equivalent In(1) atoms. There are a spread of Ho(2)-In(1) bond distances ranging from 3.14-3.58 Å. In(1) is bonded in a 9-coordinate geometry to four equivalent Ho(1) and five equivalent Ho(2) atoms.

[CIF] data_Ho5In3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.982 _cell_length_b 8.982 _cell_length_c 6.522 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho5In3 _chemical_formula_sum 'Ho10 In6' _cell_volume 455.624 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.667 0.333 0.000 1.0 Ho Ho1 1 0.333 0.667 0.000 1.0 Ho Ho2 1 0.333 0.667 0.500 1.0 Ho Ho3 1 0.667 0.333 0.500 1.0 Ho Ho4 1 0.763 0.763 0.750 1.0 Ho Ho5 1 0.237 0.000 0.750 1.0 Ho Ho6 1 0.000 0.237 0.750 1.0 Ho Ho7 1 0.237 0.237 0.250 1.0 Ho Ho8 1 0.763 0.000 0.250 1.0 Ho Ho9 1 0.000 0.763 0.250 1.0 In In10 1 0.402 0.402 0.750 1.0 In In11 1 0.598 0.000 0.750 1.0 In In12 1 0.000 0.598 0.750 1.0 In In13 1 0.598 0.598 0.250 1.0 In In14 1 0.402 0.000 0.250 1.0 In In15 1 0.000 0.402 0.250 1.0 [/CIF]

CaB12H12

C2/c

monoclinic

CaB12H12 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydridoboron(2.) (singlet) molecules and four Ca(BH)10 clusters. In each Ca(BH)10 cluster, Ca(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(3), two equivalent H(4), two equivalent H(5), and two equivalent H(6) atoms. There are five inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one H(1) atom. In the second B site, B(3) is bonded in a single-bond geometry to one H(3) atom. In the third B site, B(4) is bonded in a single-bond geometry to one H(4) atom. In the fourth B site, B(5) is bonded in a single-bond geometry to one H(5) atom. In the fifth B site, B(6) is bonded in a single-bond geometry to one H(6) atom. There are five inequivalent H sites. In the first H site, H(4) is bonded in a water-like geometry to one Ca(1) and one B(4) atom. In the second H site, H(5) is bonded in a distorted single-bond geometry to one Ca(1) and one B(5) atom. In the third H site, H(6) is bonded in a distorted water-like geometry to one Ca(1) and one B(6) atom. In the fourth H site, H(1) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the fifth H site, H(3) is bonded in a single-bond geometry to one Ca(1) and one B(3) atom.

CaB12H12 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydridoboron(2.) (singlet) molecules and four Ca(BH)10 clusters. In each Ca(BH)10 cluster, Ca(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(3), two equivalent H(4), two equivalent H(5), and two equivalent H(6) atoms. Both Ca(1)-H(1) bond lengths are 2.34 Å. Both Ca(1)-H(3) bond lengths are 2.74 Å. Both Ca(1)-H(4) bond lengths are 2.34 Å. Both Ca(1)-H(5) bond lengths are 2.58 Å. Both Ca(1)-H(6) bond lengths are 2.41 Å. There are five inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one H(1) atom. The B(1)-H(1) bond length is 1.20 Å. In the second B site, B(3) is bonded in a single-bond geometry to one H(3) atom. The B(3)-H(3) bond length is 1.20 Å. In the third B site, B(4) is bonded in a single-bond geometry to one H(4) atom. The B(4)-H(4) bond length is 1.20 Å. In the fourth B site, B(5) is bonded in a single-bond geometry to one H(5) atom. The B(5)-H(5) bond length is 1.20 Å. In the fifth B site, B(6) is bonded in a single-bond geometry to one H(6) atom. The B(6)-H(6) bond length is 1.20 Å. There are five inequivalent H sites. In the first H site, H(4) is bonded in a water-like geometry to one Ca(1) and one B(4) atom. In the second H site, H(5) is bonded in a distorted single-bond geometry to one Ca(1) and one B(5) atom. In the third H site, H(6) is bonded in a distorted water-like geometry to one Ca(1) and one B(6) atom. In the fourth H site, H(1) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the fifth H site, H(3) is bonded in a single-bond geometry to one Ca(1) and one B(3) atom.

[CIF] data_Ca(BH)12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.142 _cell_length_b 7.142 _cell_length_c 10.771 _cell_angle_alpha 89.825 _cell_angle_beta 89.825 _cell_angle_gamma 122.029 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(BH)12 _chemical_formula_sum 'Ca2 B24 H24' _cell_volume 465.727 _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 0.830 0.170 0.750 1.0 Ca Ca1 1 0.170 0.830 0.250 1.0 B B2 1 0.390 0.922 0.836 1.0 B B3 1 0.078 0.610 0.664 1.0 B B4 1 0.610 0.078 0.164 1.0 B B5 1 0.922 0.390 0.336 1.0 B B6 1 0.251 0.067 0.838 1.0 B B7 1 0.933 0.749 0.662 1.0 B B8 1 0.749 0.933 0.162 1.0 B B9 1 0.067 0.251 0.338 1.0 B B10 1 0.195 0.638 0.813 1.0 B B11 1 0.362 0.805 0.687 1.0 B B12 1 0.805 0.362 0.187 1.0 B B13 1 0.638 0.195 0.313 1.0 B B14 1 0.966 0.868 0.813 1.0 B B15 1 0.132 0.034 0.687 1.0 B B16 1 0.034 0.132 0.187 1.0 B B17 1 0.868 0.966 0.313 1.0 B B18 1 0.126 0.800 0.906 1.0 B B19 1 0.200 0.874 0.594 1.0 B B20 1 0.874 0.200 0.094 1.0 B B21 1 0.800 0.126 0.406 1.0 B B22 1 0.933 0.606 0.799 1.0 B B23 1 0.394 0.067 0.701 1.0 B B24 1 0.067 0.394 0.201 1.0 B B25 1 0.606 0.933 0.299 1.0 H H26 1 0.551 0.981 0.898 1.0 H H27 1 0.019 0.449 0.602 1.0 H H28 1 0.449 0.019 0.102 1.0 H H29 1 0.981 0.551 0.398 1.0 H H30 1 0.314 0.228 0.898 1.0 H H31 1 0.772 0.686 0.602 1.0 H H32 1 0.686 0.772 0.102 1.0 H H33 1 0.228 0.314 0.398 1.0 H H34 1 0.216 0.495 0.856 1.0 H H35 1 0.505 0.784 0.644 1.0 H H36 1 0.784 0.505 0.144 1.0 H H37 1 0.495 0.216 0.356 1.0 H H38 1 0.821 0.882 0.860 1.0 H H39 1 0.118 0.179 0.640 1.0 H H40 1 0.179 0.118 0.140 1.0 H H41 1 0.882 0.821 0.360 1.0 H H42 1 0.095 0.769 0.015 1.0 H H43 1 0.231 0.905 0.485 1.0 H H44 1 0.905 0.231 0.985 1.0 H H45 1 0.769 0.095 0.515 1.0 H H46 1 0.768 0.443 0.836 1.0 H H47 1 0.557 0.232 0.664 1.0 H H48 1 0.232 0.557 0.164 1.0 H H49 1 0.443 0.768 0.336 1.0 [/CIF]

CaAlF5

P2_1/c

monoclinic

CaAlF5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one F(2), one F(3), one F(4), two equivalent F(1), and two equivalent F(5) atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent Al(1)F6 octahedra, edges with two equivalent Al(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 15-44°. Al(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra, corners with four equivalent Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and two equivalent Al(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Al(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Al(1) atom.

CaAlF5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one F(2), one F(3), one F(4), two equivalent F(1), and two equivalent F(5) atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent Al(1)F6 octahedra, edges with two equivalent Al(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 15-44°. The Ca(1)-F(2) bond length is 2.52 Å. The Ca(1)-F(3) bond length is 2.22 Å. The Ca(1)-F(4) bond length is 2.21 Å. There is one shorter (2.29 Å) and one longer (2.32 Å) Ca(1)-F(1) bond length. There is one shorter (2.31 Å) and one longer (2.34 Å) Ca(1)-F(5) bond length. Al(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra, corners with four equivalent Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 25°. The Al(1)-F(1) bond length is 1.81 Å. The Al(1)-F(3) bond length is 1.75 Å. The Al(1)-F(4) bond length is 1.75 Å. The Al(1)-F(5) bond length is 1.83 Å. Both Al(1)-F(2) bond lengths are 1.87 Å. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and two equivalent Al(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Al(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Al(1) atom.

[CIF] data_CaAlF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.842 _cell_length_b 5.335 _cell_length_c 7.291 _cell_angle_alpha 70.245 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAlF5 _chemical_formula_sum 'Ca4 Al4 F20' _cell_volume 360.302 _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 0.980 0.470 0.255 1.0 Ca Ca1 1 0.480 0.530 0.245 1.0 Ca Ca2 1 0.020 0.530 0.745 1.0 Ca Ca3 1 0.520 0.470 0.755 1.0 Al Al4 1 0.753 0.106 0.599 1.0 Al Al5 1 0.253 0.894 0.901 1.0 Al Al6 1 0.247 0.894 0.401 1.0 Al Al7 1 0.747 0.106 0.099 1.0 F F8 1 0.619 0.350 0.508 1.0 F F9 1 0.119 0.650 0.992 1.0 F F10 1 0.381 0.650 0.492 1.0 F F11 1 0.881 0.350 0.008 1.0 F F12 1 0.788 0.137 0.341 1.0 F F13 1 0.288 0.863 0.159 1.0 F F14 1 0.212 0.863 0.659 1.0 F F15 1 0.712 0.137 0.841 1.0 F F16 1 0.390 0.113 0.816 1.0 F F17 1 0.890 0.887 0.684 1.0 F F18 1 0.610 0.887 0.184 1.0 F F19 1 0.110 0.113 0.316 1.0 F F20 1 0.637 0.844 0.637 1.0 F F21 1 0.137 0.156 0.863 1.0 F F22 1 0.363 0.156 0.363 1.0 F F23 1 0.863 0.844 0.137 1.0 F F24 1 0.373 0.619 0.943 1.0 F F25 1 0.873 0.381 0.557 1.0 F F26 1 0.627 0.381 0.057 1.0 F F27 1 0.127 0.619 0.443 1.0 [/CIF]

MgFe4(OF)4

P1

triclinic

MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(4) atom to form MgO3F3 octahedra that share corners with four equivalent Fe(3)O3F2 trigonal bipyramids and edges with two equivalent Fe(2)O3F3 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one F(1), one F(3), and one F(4) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom to form distorted FeO3F3 octahedra that share corners with three equivalent Fe(3)O3F2 trigonal bipyramids and edges with two equivalent Mg(1)O3F3 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one F(1), and one F(2) atom to form distorted FeO3F2 trigonal bipyramids that share corners with three equivalent Fe(2)O3F3 octahedra and corners with four equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-66°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal pyramidal geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) 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(4) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Fe(1) and one Fe(2) atom. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom.

MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(4) atom to form MgO3F3 octahedra that share corners with four equivalent Fe(3)O3F2 trigonal bipyramids and edges with two equivalent Fe(2)O3F3 octahedra. The Mg(1)-O(2) bond length is 2.09 Å. The Mg(1)-O(3) bond length is 2.11 Å. The Mg(1)-O(4) bond length is 2.16 Å. The Mg(1)-F(1) bond length is 2.00 Å. The Mg(1)-F(2) bond length is 2.07 Å. The Mg(1)-F(4) bond length is 1.96 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one F(1), one F(3), and one F(4) atom. The Fe(1)-O(1) bond length is 1.91 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(4) bond length is 1.92 Å. The Fe(1)-F(1) bond length is 2.33 Å. The Fe(1)-F(3) bond length is 2.04 Å. The Fe(1)-F(4) bond length is 2.24 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom to form distorted FeO3F3 octahedra that share corners with three equivalent Fe(3)O3F2 trigonal bipyramids and edges with two equivalent Mg(1)O3F3 octahedra. The Fe(2)-O(1) bond length is 1.93 Å. The Fe(2)-O(2) bond length is 1.97 Å. The Fe(2)-O(3) bond length is 1.97 Å. The Fe(2)-F(2) bond length is 2.08 Å. The Fe(2)-F(3) bond length is 1.99 Å. The Fe(2)-F(4) bond length is 2.40 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one F(1), and one F(2) atom to form distorted FeO3F2 trigonal bipyramids that share corners with three equivalent Fe(2)O3F3 octahedra and corners with four equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-66°. The Fe(3)-O(1) bond length is 2.12 Å. The Fe(3)-O(3) bond length is 2.03 Å. The Fe(3)-O(4) bond length is 2.04 Å. The Fe(3)-F(1) bond length is 2.54 Å. The Fe(3)-F(2) bond length is 2.26 Å. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(4) atom. The Fe(4)-O(2) bond length is 1.99 Å. The Fe(4)-O(3) bond length is 2.09 Å. The Fe(4)-O(4) bond length is 2.15 Å. The Fe(4)-F(1) bond length is 2.07 Å. The Fe(4)-F(2) bond length is 2.60 Å. The Fe(4)-F(4) bond length is 2.28 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal pyramidal geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) 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(4) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Fe(1) and one Fe(2) atom. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom.

[CIF] data_MgFe4(OF)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.177 _cell_length_b 5.323 _cell_length_c 6.061 _cell_angle_alpha 86.072 _cell_angle_beta 91.213 _cell_angle_gamma 104.254 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe4(OF)4 _chemical_formula_sum 'Mg1 Fe4 O4 F4' _cell_volume 161.532 _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 0.539 0.047 0.742 1.0 Fe Fe1 1 0.988 0.897 0.998 1.0 Fe Fe2 1 0.064 0.988 0.463 1.0 Fe Fe3 1 0.444 0.560 0.256 1.0 Fe Fe4 1 0.320 0.506 0.761 1.0 O O5 1 0.128 0.751 0.257 1.0 O O6 1 0.153 0.806 0.737 1.0 O O7 1 0.376 0.279 0.507 1.0 O O8 1 0.613 0.740 0.967 1.0 F F9 1 0.389 0.212 0.979 1.0 F F10 1 0.656 0.836 0.505 1.0 F F11 1 0.937 0.171 0.201 1.0 F F12 1 0.921 0.209 0.752 1.0 [/CIF]

RbYbI3

Pnma

orthorhombic

RbYbI3 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to one I(1), three equivalent I(3), and four equivalent I(2) atoms. Yb(1) is bonded to one I(2), two equivalent I(3), and three equivalent I(1) atoms to form edge-sharing YbI6 octahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted rectangular see-saw-like geometry to one Rb(1) and three equivalent Yb(1) atoms. In the second I site, I(2) is bonded to four equivalent Rb(1) and one Yb(1) atom to form a mixture of distorted edge and corner-sharing IRb4Yb square pyramids. In the third I site, I(3) is bonded in a 5-coordinate geometry to three equivalent Rb(1) and two equivalent Yb(1) atoms.

RbYbI3 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to one I(1), three equivalent I(3), and four equivalent I(2) atoms. The Rb(1)-I(1) bond length is 3.86 Å. There are two shorter (3.82 Å) and one longer (4.11 Å) Rb(1)-I(3) bond length. There are two shorter (3.77 Å) and two longer (3.78 Å) Rb(1)-I(2) bond lengths. Yb(1) is bonded to one I(2), two equivalent I(3), and three equivalent I(1) atoms to form edge-sharing YbI6 octahedra. The Yb(1)-I(2) bond length is 3.03 Å. Both Yb(1)-I(3) bond lengths are 3.11 Å. There is one shorter (3.14 Å) and two longer (3.15 Å) Yb(1)-I(1) bond lengths. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted rectangular see-saw-like geometry to one Rb(1) and three equivalent Yb(1) atoms. In the second I site, I(2) is bonded to four equivalent Rb(1) and one Yb(1) atom to form a mixture of distorted edge and corner-sharing IRb4Yb square pyramids. In the third I site, I(3) is bonded in a 5-coordinate geometry to three equivalent Rb(1) and two equivalent Yb(1) atoms.

[CIF] data_RbYbI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.628 _cell_length_b 10.487 _cell_length_c 17.200 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbYbI3 _chemical_formula_sum 'Rb4 Yb4 I12' _cell_volume 834.748 _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 Rb Rb0 1 0.750 0.572 0.178 1.0 Rb Rb1 1 0.250 0.428 0.822 1.0 Rb Rb2 1 0.250 0.928 0.678 1.0 Rb Rb3 1 0.750 0.072 0.322 1.0 Yb Yb4 1 0.750 0.333 0.554 1.0 Yb Yb5 1 0.750 0.833 0.946 1.0 Yb Yb6 1 0.250 0.167 0.054 1.0 Yb Yb7 1 0.250 0.667 0.446 1.0 I I8 1 0.250 0.020 0.896 1.0 I I9 1 0.750 0.206 0.712 1.0 I I10 1 0.750 0.706 0.788 1.0 I I11 1 0.250 0.666 0.011 1.0 I I12 1 0.250 0.294 0.212 1.0 I I13 1 0.750 0.334 0.989 1.0 I I14 1 0.250 0.520 0.604 1.0 I I15 1 0.750 0.834 0.511 1.0 I I16 1 0.750 0.980 0.104 1.0 I I17 1 0.750 0.480 0.396 1.0 I I18 1 0.250 0.166 0.489 1.0 I I19 1 0.250 0.794 0.288 1.0 [/CIF]

Mg14VMo

Amm2

orthorhombic

Mg14VMo crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Mo(1)Mg10V2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Mg8V2Mo2 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11V cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent V(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent V(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Mg8V2Mo2 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(6)Mg11V cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), two equivalent V(1), and two equivalent Mo(1) atoms to form distorted MgMg8V2Mo2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with six equivalent Mg(3)Mg8V2Mo2 cuboctahedra, edges with two equivalent Mg(3)Mg8V2Mo2 cuboctahedra, edges with two equivalent V(1)Mg10Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Mg8V2Mo2 cuboctahedra, faces with two equivalent V(1)Mg10Mo2 cuboctahedra, and faces with two equivalent Mo(1)Mg10V2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Mg(3)Mg8V2Mo2 cuboctahedra, corners with four equivalent V(1)Mg10Mo2 cuboctahedra, corners with four equivalent Mo(1)Mg10V2 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with two equivalent Mg(3)Mg8V2Mo2 cuboctahedra. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(6), one V(1), and one Mo(1) atom. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one V(1) atom to form distorted MgMg11V cuboctahedra that share corners with six equivalent Mg(6)Mg11V cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent V(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(3)Mg8V2Mo2 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one V(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Mg8V2Mo2 cuboctahedra, faces with three equivalent Mg(2)Mg12 cuboctahedra, and faces with three equivalent Mo(1)Mg10V2 cuboctahedra. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), and one Mo(1) atom. V(1) is bonded to two equivalent Mg(6), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Mo(1) atoms to form VMg10Mo2 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent V(1)Mg10Mo2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mo(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(6)Mg11V cuboctahedra, edges with four equivalent Mg(3)Mg8V2Mo2 cuboctahedra, faces with two equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg10V2 cuboctahedra, and faces with four equivalent Mg(3)Mg8V2Mo2 cuboctahedra. Mo(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent V(1) atoms to form MoMg10V2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Mo(1)Mg10V2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent V(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(3)Mg8V2Mo2 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent V(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(3)Mg8V2Mo2 cuboctahedra, and faces with six equivalent Mg(6)Mg11V cuboctahedra.

Mg14VMo crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Mo(1)Mg10V2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Mg8V2Mo2 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11V cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent V(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.03 Å. Both Mg(1)-Mg(6) bond lengths are 3.10 Å. There are two shorter (3.12 Å) and two longer (3.16 Å) Mg(1)-Mg(4) bond lengths. All Mg(1)-Mg(5) bond lengths are 3.17 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent V(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Mg8V2Mo2 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(6)Mg11V cuboctahedra. Both Mg(2)-Mg(7) bond lengths are 3.12 Å. There are two shorter (3.12 Å) and two longer (3.15 Å) Mg(2)-Mg(4) bond lengths. All Mg(2)-Mg(5) bond lengths are 3.17 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), two equivalent V(1), and two equivalent Mo(1) atoms to form distorted MgMg8V2Mo2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with six equivalent Mg(3)Mg8V2Mo2 cuboctahedra, edges with two equivalent Mg(3)Mg8V2Mo2 cuboctahedra, edges with two equivalent V(1)Mg10Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Mg8V2Mo2 cuboctahedra, faces with two equivalent V(1)Mg10Mo2 cuboctahedra, and faces with two equivalent Mo(1)Mg10V2 cuboctahedra. There is one shorter (3.02 Å) and one longer (3.04 Å) Mg(3)-Mg(3) bond length. Both Mg(3)-Mg(5) bond lengths are 2.99 Å. Both Mg(3)-Mg(6) bond lengths are 3.04 Å. Both Mg(3)-Mg(7) bond lengths are 3.02 Å. There is one shorter (3.12 Å) and one longer (3.16 Å) Mg(3)-V(1) bond length. There is one shorter (3.10 Å) and one longer (3.17 Å) Mg(3)-Mo(1) bond length. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Mg(3)Mg8V2Mo2 cuboctahedra, corners with four equivalent V(1)Mg10Mo2 cuboctahedra, corners with four equivalent Mo(1)Mg10V2 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with two equivalent Mg(3)Mg8V2Mo2 cuboctahedra. There is one shorter (3.02 Å) and one longer (3.03 Å) Mg(4)-Mg(4) bond length. Both Mg(4)-Mg(5) bond lengths are 3.23 Å. Both Mg(4)-Mg(6) bond lengths are 3.15 Å. Both Mg(4)-Mg(7) bond lengths are 3.17 Å. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(6), one V(1), and one Mo(1) atom. There is one shorter (3.03 Å) and one longer (3.25 Å) Mg(5)-Mg(6) bond length. The Mg(5)-V(1) bond length is 2.94 Å. The Mg(5)-Mo(1) bond length is 2.95 Å. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one V(1) atom to form distorted MgMg11V cuboctahedra that share corners with six equivalent Mg(6)Mg11V cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent V(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(3)Mg8V2Mo2 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one V(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Mg8V2Mo2 cuboctahedra, faces with three equivalent Mg(2)Mg12 cuboctahedra, and faces with three equivalent Mo(1)Mg10V2 cuboctahedra. Both Mg(6)-Mg(7) bond lengths are 3.03 Å. The Mg(6)-V(1) bond length is 2.96 Å. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), and one Mo(1) atom. The Mg(7)-Mo(1) bond length is 2.93 Å. V(1) is bonded to two equivalent Mg(6), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Mo(1) atoms to form VMg10Mo2 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent V(1)Mg10Mo2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mo(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(6)Mg11V cuboctahedra, edges with four equivalent Mg(3)Mg8V2Mo2 cuboctahedra, faces with two equivalent Mg(6)Mg11V cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg10V2 cuboctahedra, and faces with four equivalent Mg(3)Mg8V2Mo2 cuboctahedra. Both V(1)-Mo(1) bond lengths are 3.03 Å. Mo(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent V(1) atoms to form MoMg10V2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Mo(1)Mg10V2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent V(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(3)Mg8V2Mo2 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent V(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(3)Mg8V2Mo2 cuboctahedra, and faces with six equivalent Mg(6)Mg11V cuboctahedra.

[CIF] data_Mg14VMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.276 _cell_length_b 6.053 _cell_length_c 9.984 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 118.833 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14VMo _chemical_formula_sum 'Mg14 V1 Mo1' _cell_volume 332.226 _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 0.167 0.333 0.625 1.0 Mg Mg1 1 0.166 0.833 0.625 1.0 Mg Mg2 1 0.662 0.330 0.125 1.0 Mg Mg3 1 0.663 0.332 0.625 1.0 Mg Mg4 1 0.662 0.832 0.125 1.0 Mg Mg5 1 0.663 0.831 0.625 1.0 Mg Mg6 1 0.326 0.162 0.360 1.0 Mg Mg7 1 0.326 0.162 0.890 1.0 Mg Mg8 1 0.326 0.664 0.360 1.0 Mg Mg9 1 0.326 0.664 0.890 1.0 Mg Mg10 1 0.850 0.175 0.368 1.0 Mg Mg11 1 0.850 0.175 0.882 1.0 Mg Mg12 1 0.850 0.675 0.366 1.0 Mg Mg13 1 0.850 0.675 0.884 1.0 V V14 1 0.158 0.329 0.125 1.0 Mo Mo15 1 0.155 0.827 0.125 1.0 [/CIF]

LuSb

Fm-3m

cubic

LuSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Lu(1) is bonded to six equivalent Sb(1) atoms to form a mixture of corner and edge-sharing LuSb6 octahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to six equivalent Lu(1) atoms to form a mixture of corner and edge-sharing SbLu6 octahedra. The corner-sharing octahedra are not tilted.

LuSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Lu(1) is bonded to six equivalent Sb(1) atoms to form a mixture of corner and edge-sharing LuSb6 octahedra. The corner-sharing octahedra are not tilted. All Lu(1)-Sb(1) bond lengths are 3.04 Å. Sb(1) is bonded to six equivalent Lu(1) atoms to form a mixture of corner and edge-sharing SbLu6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_LuSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.298 _cell_length_b 4.298 _cell_length_c 4.298 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuSb _chemical_formula_sum 'Lu1 Sb1' _cell_volume 56.152 _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 Lu Lu0 1 0.000 0.000 0.000 1.0 Sb Sb1 1 0.500 0.500 0.500 1.0 [/CIF]