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ReCl6N2

Fm-3m

cubic

ReCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia atoms and four rhenium (iv) hexachloride molecules.

ReCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia atoms and four rhenium (iv) hexachloride molecules.

[CIF] data_Re(NCl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.085 _cell_length_b 7.085 _cell_length_c 7.085 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re(NCl3)2 _chemical_formula_sum 'Re1 N2 Cl6' _cell_volume 251.534 _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 Re Re0 1 0.000 0.000 0.000 1.0 N N1 1 0.250 0.250 0.250 1.0 N N2 1 0.750 0.750 0.750 1.0 Cl Cl3 1 0.771 0.229 0.229 1.0 Cl Cl4 1 0.229 0.771 0.771 1.0 Cl Cl5 1 0.229 0.771 0.229 1.0 Cl Cl6 1 0.771 0.229 0.771 1.0 Cl Cl7 1 0.229 0.229 0.771 1.0 Cl Cl8 1 0.771 0.771 0.229 1.0 [/CIF]

Li5Fe3O8

P2_1

monoclinic

Li5Fe3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-53°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-54°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(3)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 a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-51°. In the fifth Li site, Li(5) 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 LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-49°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) 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 FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-51°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Li(5), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with six equivalent O(4)Li3Fe3 pentagonal pyramids, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, and edges with two equivalent O(7)Li4Fe2 octahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, edges with two equivalent O(7)Li4Fe2 octahedra, and edges with two equivalent O(4)Li3Fe3 pentagonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(5), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted OLi3Fe3 pentagonal pyramids that share corners with six equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, and edges with two equivalent O(7)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(1), and one Fe(3) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(7)Li4Fe2 octahedra, and edges with two equivalent O(4)Li3Fe3 pentagonal pyramids. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Fe(1), and one Fe(2) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, and edges with two equivalent O(4)Li3Fe3 pentagonal pyramids. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom.

Li5Fe3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. The Li(1)-O(1) bond length is 2.09 Å. The Li(1)-O(3) bond length is 2.08 Å. The Li(1)-O(4) bond length is 2.11 Å. The Li(1)-O(5) bond length is 2.37 Å. The Li(1)-O(6) bond length is 2.05 Å. The Li(1)-O(8) bond length is 2.30 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-53°. The Li(2)-O(2) bond length is 2.23 Å. The Li(2)-O(3) bond length is 2.13 Å. The Li(2)-O(5) bond length is 2.19 Å. The Li(2)-O(6) bond length is 2.14 Å. The Li(2)-O(7) bond length is 2.11 Å. The Li(2)-O(8) bond length is 2.28 Å. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-54°. The Li(3)-O(2) bond length is 2.07 Å. The Li(3)-O(3) bond length is 2.08 Å. The Li(3)-O(5) bond length is 2.11 Å. The Li(3)-O(6) bond length is 2.08 Å. The Li(3)-O(7) bond length is 2.03 Å. The Li(3)-O(8) bond length is 2.10 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(3)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 a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-51°. The Li(4)-O(1) bond length is 2.06 Å. The Li(4)-O(2) bond length is 2.30 Å. The Li(4)-O(3) bond length is 2.20 Å. The Li(4)-O(4) bond length is 2.17 Å. The Li(4)-O(7) bond length is 2.15 Å. The Li(4)-O(8) bond length is 2.14 Å. In the fifth Li site, Li(5) 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 LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-49°. The Li(5)-O(1) bond length is 2.03 Å. The Li(5)-O(2) bond length is 2.24 Å. The Li(5)-O(4) bond length is 2.25 Å. The Li(5)-O(5) bond length is 2.18 Å. The Li(5)-O(6) bond length is 2.16 Å. The Li(5)-O(7) bond length is 2.14 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) 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 FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. The Fe(1)-O(1) bond length is 2.10 Å. The Fe(1)-O(2) bond length is 1.98 Å. The Fe(1)-O(4) bond length is 2.08 Å. The Fe(1)-O(5) bond length is 1.92 Å. The Fe(1)-O(6) bond length is 1.93 Å. The Fe(1)-O(7) bond length is 2.00 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-51°. The Fe(2)-O(1) bond length is 2.09 Å. The Fe(2)-O(2) bond length is 1.95 Å. The Fe(2)-O(3) bond length is 1.92 Å. The Fe(2)-O(4) bond length is 2.09 Å. The Fe(2)-O(7) bond length is 1.96 Å. The Fe(2)-O(8) bond length is 1.90 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. The Fe(3)-O(1) bond length is 2.02 Å. The Fe(3)-O(3) bond length is 2.02 Å. The Fe(3)-O(4) bond length is 2.02 Å. The Fe(3)-O(5) bond length is 2.02 Å. The Fe(3)-O(6) bond length is 2.03 Å. The Fe(3)-O(8) bond length is 2.03 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Li(5), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with six equivalent O(4)Li3Fe3 pentagonal pyramids, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, and edges with two equivalent O(7)Li4Fe2 octahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, edges with two equivalent O(7)Li4Fe2 octahedra, and edges with two equivalent O(4)Li3Fe3 pentagonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(5), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted OLi3Fe3 pentagonal pyramids that share corners with six equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, and edges with two equivalent O(7)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(1), and one Fe(3) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(7)Li4Fe2 octahedra, and edges with two equivalent O(4)Li3Fe3 pentagonal pyramids. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Fe(1), and one Fe(2) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, and edges with two equivalent O(4)Li3Fe3 pentagonal pyramids. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom.

[CIF] data_Li5Fe3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.902 _cell_length_b 5.814 _cell_length_c 5.826 _cell_angle_alpha 60.640 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Fe3O8 _chemical_formula_sum 'Li10 Fe6 O16' _cell_volume 292.299 _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 0.052 0.836 0.821 1.0 Li Li1 1 0.534 0.658 0.671 1.0 Li Li2 1 0.281 0.670 0.660 1.0 Li Li3 1 0.047 0.339 0.821 1.0 Li Li4 1 0.549 0.162 0.672 1.0 Li Li5 1 0.049 0.838 0.328 1.0 Li Li6 1 0.547 0.661 0.179 1.0 Li Li7 1 0.781 0.330 0.340 1.0 Li Li8 1 0.034 0.342 0.329 1.0 Li Li9 1 0.552 0.164 0.179 1.0 Fe Fe10 1 0.288 0.170 0.659 1.0 Fe Fe11 1 0.788 0.830 0.341 1.0 Fe Fe12 1 0.787 0.332 0.838 1.0 Fe Fe13 1 0.287 0.170 0.162 1.0 Fe Fe14 1 0.787 0.830 0.838 1.0 Fe Fe15 1 0.287 0.668 0.162 1.0 O O16 1 0.667 0.994 0.000 1.0 O O17 1 0.394 0.839 0.839 1.0 O O18 1 0.675 0.495 0.987 1.0 O O19 1 0.909 0.669 0.676 1.0 O O20 1 0.396 0.320 0.826 1.0 O O21 1 0.674 0.977 0.505 1.0 O O22 1 0.677 0.501 0.518 1.0 O O23 1 0.896 0.170 0.688 1.0 O O24 1 0.396 0.830 0.312 1.0 O O25 1 0.177 0.499 0.482 1.0 O O26 1 0.174 0.023 0.495 1.0 O O27 1 0.167 0.006 1.000 1.0 O O28 1 0.409 0.331 0.324 1.0 O O29 1 0.896 0.680 0.174 1.0 O O30 1 0.175 0.505 0.013 1.0 O O31 1 0.894 0.161 0.161 1.0 [/CIF]

NaTaO3

Pnma

orthorhombic

NaTaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 23-24°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Ta(1) atoms.

NaTaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. There is one shorter (2.38 Å) and one longer (2.57 Å) Na(1)-O(2) bond length. There are a spread of Na(1)-O(1) bond distances ranging from 2.39-2.72 Å. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 23-24°. Both Ta(1)-O(2) bond lengths are 1.98 Å. All Ta(1)-O(1) bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Ta(1) atoms.

[CIF] data_NaTaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.454 _cell_length_b 5.520 _cell_length_c 7.775 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTaO3 _chemical_formula_sum 'Na4 Ta4 O12' _cell_volume 234.061 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.995 0.975 0.750 1.0 Na Na1 1 0.005 0.025 0.250 1.0 Na Na2 1 0.505 0.475 0.750 1.0 Na Na3 1 0.495 0.525 0.250 1.0 Ta Ta4 1 0.500 0.000 0.500 1.0 Ta Ta5 1 0.500 0.000 0.000 1.0 Ta Ta6 1 0.000 0.500 0.500 1.0 Ta Ta7 1 0.000 0.500 0.000 1.0 O O8 1 0.210 0.789 0.464 1.0 O O9 1 0.790 0.211 0.964 1.0 O O10 1 0.290 0.289 0.464 1.0 O O11 1 0.710 0.711 0.964 1.0 O O12 1 0.210 0.789 0.036 1.0 O O13 1 0.790 0.211 0.536 1.0 O O14 1 0.290 0.289 0.036 1.0 O O15 1 0.710 0.711 0.536 1.0 O O16 1 0.071 0.515 0.750 1.0 O O17 1 0.929 0.485 0.250 1.0 O O18 1 0.429 0.015 0.750 1.0 O O19 1 0.571 0.985 0.250 1.0 [/CIF]

Na4Ga3Si3O12I

P-43n

cubic

Na4Ga3Si3O12I crystallizes in the cubic P-43n space group. Na(1) is bonded to three equivalent O(1) and one I(1) atom to form distorted NaIO3 tetrahedra that share corners with three equivalent Na(1)IO3 tetrahedra, corners with three equivalent Ga(1)O4 tetrahedra, and corners with three equivalent Si(1)O4 tetrahedra. Ga(1) is bonded to four equivalent O(1) atoms to form GaO4 tetrahedra that share corners with four equivalent Na(1)IO3 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. Si(1) is bonded to four equivalent O(1) atoms to form SiO4 tetrahedra that share corners with four equivalent Na(1)IO3 tetrahedra and corners with four equivalent Ga(1)O4 tetrahedra. O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Ga(1), and one Si(1) atom. I(1) is bonded in a tetrahedral geometry to four equivalent Na(1) atoms.

Na4Ga3Si3O12I crystallizes in the cubic P-43n space group. Na(1) is bonded to three equivalent O(1) and one I(1) atom to form distorted NaIO3 tetrahedra that share corners with three equivalent Na(1)IO3 tetrahedra, corners with three equivalent Ga(1)O4 tetrahedra, and corners with three equivalent Si(1)O4 tetrahedra. All Na(1)-O(1) bond lengths are 2.33 Å. The Na(1)-I(1) bond length is 3.08 Å. Ga(1) is bonded to four equivalent O(1) atoms to form GaO4 tetrahedra that share corners with four equivalent Na(1)IO3 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. All Ga(1)-O(1) bond lengths are 1.84 Å. Si(1) is bonded to four equivalent O(1) atoms to form SiO4 tetrahedra that share corners with four equivalent Na(1)IO3 tetrahedra and corners with four equivalent Ga(1)O4 tetrahedra. All Si(1)-O(1) bond lengths are 1.64 Å. O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Ga(1), and one Si(1) atom. I(1) is bonded in a tetrahedral geometry to four equivalent Na(1) atoms.

[CIF] data_Na4Ga3Si3IO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.189 _cell_length_b 9.189 _cell_length_c 9.189 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Ga3Si3IO12 _chemical_formula_sum 'Na8 Ga6 Si6 I2 O24' _cell_volume 775.778 _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 0.807 0.807 0.193 1.0 Na Na1 1 0.807 0.193 0.807 1.0 Na Na2 1 0.193 0.807 0.807 1.0 Na Na3 1 0.193 0.193 0.193 1.0 Na Na4 1 0.307 0.307 0.693 1.0 Na Na5 1 0.307 0.693 0.307 1.0 Na Na6 1 0.693 0.307 0.307 1.0 Na Na7 1 0.693 0.693 0.693 1.0 Ga Ga8 1 0.000 0.500 0.250 1.0 Ga Ga9 1 0.000 0.500 0.750 1.0 Ga Ga10 1 0.250 0.000 0.500 1.0 Ga Ga11 1 0.500 0.750 0.000 1.0 Ga Ga12 1 0.500 0.250 0.000 1.0 Ga Ga13 1 0.750 0.000 0.500 1.0 Si Si14 1 0.750 0.500 0.000 1.0 Si Si15 1 0.000 0.750 0.500 1.0 Si Si16 1 0.250 0.500 0.000 1.0 Si Si17 1 0.500 0.000 0.750 1.0 Si Si18 1 0.500 0.000 0.250 1.0 Si Si19 1 0.000 0.250 0.500 1.0 I I20 1 0.000 0.000 0.000 1.0 I I21 1 0.500 0.500 0.500 1.0 O O22 1 0.562 0.862 0.154 1.0 O O23 1 0.562 0.138 0.846 1.0 O O24 1 0.846 0.562 0.138 1.0 O O25 1 0.846 0.438 0.862 1.0 O O26 1 0.862 0.154 0.562 1.0 O O27 1 0.862 0.846 0.438 1.0 O O28 1 0.062 0.346 0.638 1.0 O O29 1 0.062 0.654 0.362 1.0 O O30 1 0.138 0.846 0.562 1.0 O O31 1 0.138 0.154 0.438 1.0 O O32 1 0.154 0.562 0.862 1.0 O O33 1 0.154 0.438 0.138 1.0 O O34 1 0.346 0.362 0.938 1.0 O O35 1 0.346 0.638 0.062 1.0 O O36 1 0.362 0.062 0.654 1.0 O O37 1 0.362 0.938 0.346 1.0 O O38 1 0.438 0.862 0.846 1.0 O O39 1 0.438 0.138 0.154 1.0 O O40 1 0.638 0.062 0.346 1.0 O O41 1 0.638 0.938 0.654 1.0 O O42 1 0.654 0.362 0.062 1.0 O O43 1 0.654 0.638 0.938 1.0 O O44 1 0.938 0.346 0.362 1.0 O O45 1 0.938 0.654 0.638 1.0 [/CIF]

Li(Fe2O3)4

P1

triclinic

Li(Fe2O3)4 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(11), one O(12), one O(13), one O(7), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, corners with two equivalent Fe(9)O4 tetrahedra, an edgeedge with one Fe(10)O6 octahedra, an edgeedge with one Fe(11)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. In the second Li site, Li(2) is bonded to one O(1), one O(20), one O(21), one O(22), one O(23), and one O(24) atom to form LiO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, an edgeedge with one Fe(13)O6 octahedra, an edgeedge with one Fe(14)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Fe(16)O6 octahedra. There are sixteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(21), one O(22), one O(3), and one O(4) atom to form FeO4 tetrahedra that share a cornercorner with one Fe(13)O6 octahedra, a cornercorner with one Fe(14)O6 octahedra, a cornercorner with one Fe(5)O6 octahedra, a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(16)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(23), one O(3), one O(4), and one O(5) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(16)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(24), one O(3), one O(4), and one O(6) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(16)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form FeO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Fe(16)O6 octahedra, a cornercorner with one Fe(8)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(9)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(9)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(12), one O(5), and one O(6) atom to form FeO4 tetrahedra that share a cornercorner with one Fe(10)O6 octahedra, a cornercorner with one Fe(11)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, and corners with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. In the eighth Fe site, Fe(8) is bonded to one O(10), one O(11), one O(12), one O(14), one O(8), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, corners with two equivalent Fe(9)O4 tetrahedra, an edgeedge with one Fe(10)O6 octahedra, an edgeedge with one Fe(11)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. In the ninth Fe site, Fe(9) is bonded to one O(10), one O(15), one O(16), and one O(9) atom to form FeO4 tetrahedra that share a cornercorner with one Fe(13)O6 octahedra, a cornercorner with one Fe(14)O6 octahedra, a cornercorner with one Fe(5)O6 octahedra, a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(10)O6 octahedra, corners with two equivalent Fe(11)O6 octahedra, and corners with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the tenth Fe site, Fe(10) is bonded to one O(11), one O(13), one O(14), one O(15), one O(16), and one O(18) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(9)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Fe(13)O6 octahedra, an edgeedge with one Fe(14)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(11)O6 octahedra. In the eleventh Fe site, Fe(11) is bonded to one O(12), one O(13), one O(14), one O(15), one O(16), and one O(17) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(9)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Fe(13)O6 octahedra, an edgeedge with one Fe(14)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(10)O6 octahedra. In the twelfth Fe site, Fe(12) is bonded to one O(13), one O(14), one O(19), and one O(20) atom to form FeO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Fe(16)O6 octahedra, a cornercorner with one Fe(8)O6 octahedra, corners with two equivalent Fe(10)O6 octahedra, corners with two equivalent Fe(11)O6 octahedra, corners with two equivalent Fe(13)O6 octahedra, and corners with two equivalent Fe(14)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. In the thirteenth Fe site, Fe(13) is bonded to one O(16), one O(17), one O(18), one O(19), one O(20), and one O(22) atom to form FeO6 octahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(9)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(10)O6 octahedra, an edgeedge with one Fe(11)O6 octahedra, an edgeedge with one Fe(16)O6 octahedra, and edges with two equivalent Fe(14)O6 octahedra. In the fourteenth Fe site, Fe(14) is bonded to one O(15), one O(17), one O(18), one O(19), one O(20), and one O(21) atom to form FeO6 octahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(9)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(10)O6 octahedra, an edgeedge with one Fe(11)O6 octahedra, an edgeedge with one Fe(16)O6 octahedra, and edges with two equivalent Fe(13)O6 octahedra. In the fifteenth Fe site, Fe(15) is bonded to one O(17), one O(18), one O(23), and one O(24) atom to form FeO4 tetrahedra that share a cornercorner with one Fe(10)O6 octahedra, a cornercorner with one Fe(11)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(13)O6 octahedra, corners with two equivalent Fe(14)O6 octahedra, and corners with two equivalent Fe(16)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. In the sixteenth Fe site, Fe(16) is bonded to one O(19), one O(2), one O(21), one O(22), one O(23), and one O(24) atom to form FeO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, an edgeedge with one Fe(13)O6 octahedra, an edgeedge with one Fe(14)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(16), one Fe(2), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(5), one Fe(6), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(5), one Fe(6), and one Fe(7) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(4), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(5), one Fe(8), and one Fe(9) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(8), and one Fe(9) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(10), one Fe(7), and one Fe(8) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(11), one Fe(7), and one Fe(8) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(10), one Fe(11), and one Fe(12) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Fe(10), one Fe(11), one Fe(12), and one Fe(8) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Fe(10), one Fe(11), one Fe(14), and one Fe(9) atom. In the sixteenth O site, O(16) is bonded to one Fe(10), one Fe(11), one Fe(13), and one Fe(9) atom to form distorted edge-sharing OFe4 trigonal pyramids. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Fe(11), one Fe(13), one Fe(14), and one Fe(15) atom. In the eighteenth O site, O(18) is bonded to one Fe(10), one Fe(13), one Fe(14), and one Fe(15) atom to form distorted edge-sharing OFe4 trigonal pyramids. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Fe(12), one Fe(13), one Fe(14), and one Fe(16) atom. In the twentieth O site, O(20) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(12), one Fe(13), and one Fe(14) atom. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(14), and one Fe(16) atom. In the twenty-second O site, O(22) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(13), and one Fe(16) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(15), one Fe(16), and one Fe(2) atom. In the twenty-fourth O site, O(24) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(15), one Fe(16), and one Fe(3) atom.

Li(Fe2O3)4 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(11), one O(12), one O(13), one O(7), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, corners with two equivalent Fe(9)O4 tetrahedra, an edgeedge with one Fe(10)O6 octahedra, an edgeedge with one Fe(11)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The Li(1)-O(10) bond length is 2.07 Å. The Li(1)-O(11) bond length is 2.14 Å. The Li(1)-O(12) bond length is 2.14 Å. The Li(1)-O(13) bond length is 2.18 Å. The Li(1)-O(7) bond length is 2.17 Å. The Li(1)-O(9) bond length is 2.09 Å. In the second Li site, Li(2) is bonded to one O(1), one O(20), one O(21), one O(22), one O(23), and one O(24) atom to form LiO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, an edgeedge with one Fe(13)O6 octahedra, an edgeedge with one Fe(14)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Fe(16)O6 octahedra. The Li(2)-O(1) bond length is 2.12 Å. The Li(2)-O(20) bond length is 2.19 Å. The Li(2)-O(21) bond length is 2.13 Å. The Li(2)-O(22) bond length is 2.14 Å. The Li(2)-O(23) bond length is 2.11 Å. The Li(2)-O(24) bond length is 2.11 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(21), one O(22), one O(3), and one O(4) atom to form FeO4 tetrahedra that share a cornercorner with one Fe(13)O6 octahedra, a cornercorner with one Fe(14)O6 octahedra, a cornercorner with one Fe(5)O6 octahedra, a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(16)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. The Fe(1)-O(21) bond length is 1.96 Å. The Fe(1)-O(22) bond length is 1.90 Å. The Fe(1)-O(3) bond length is 1.95 Å. The Fe(1)-O(4) bond length is 1.94 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(23), one O(3), one O(4), and one O(5) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(16)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The Fe(2)-O(1) bond length is 1.97 Å. The Fe(2)-O(2) bond length is 2.06 Å. The Fe(2)-O(23) bond length is 2.02 Å. The Fe(2)-O(3) bond length is 2.05 Å. The Fe(2)-O(4) bond length is 2.09 Å. The Fe(2)-O(5) bond length is 2.08 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(24), one O(3), one O(4), and one O(6) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(16)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The Fe(3)-O(1) bond length is 2.06 Å. The Fe(3)-O(2) bond length is 2.12 Å. The Fe(3)-O(24) bond length is 2.11 Å. The Fe(3)-O(3) bond length is 2.09 Å. The Fe(3)-O(4) bond length is 2.11 Å. The Fe(3)-O(6) bond length is 2.19 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form FeO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Fe(16)O6 octahedra, a cornercorner with one Fe(8)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. The Fe(4)-O(1) bond length is 1.88 Å. The Fe(4)-O(2) bond length is 1.93 Å. The Fe(4)-O(7) bond length is 1.89 Å. The Fe(4)-O(8) bond length is 1.94 Å. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(9)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The Fe(5)-O(4) bond length is 2.10 Å. The Fe(5)-O(5) bond length is 2.09 Å. The Fe(5)-O(6) bond length is 2.04 Å. The Fe(5)-O(7) bond length is 2.01 Å. The Fe(5)-O(8) bond length is 2.10 Å. The Fe(5)-O(9) bond length is 1.96 Å. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(9)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The Fe(6)-O(10) bond length is 1.95 Å. The Fe(6)-O(3) bond length is 2.11 Å. The Fe(6)-O(5) bond length is 2.10 Å. The Fe(6)-O(6) bond length is 2.05 Å. The Fe(6)-O(7) bond length is 2.00 Å. The Fe(6)-O(8) bond length is 2.09 Å. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(12), one O(5), and one O(6) atom to form FeO4 tetrahedra that share a cornercorner with one Fe(10)O6 octahedra, a cornercorner with one Fe(11)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, and corners with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. The Fe(7)-O(11) bond length is 1.91 Å. The Fe(7)-O(12) bond length is 1.90 Å. The Fe(7)-O(5) bond length is 1.98 Å. The Fe(7)-O(6) bond length is 1.94 Å. In the eighth Fe site, Fe(8) is bonded to one O(10), one O(11), one O(12), one O(14), one O(8), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, corners with two equivalent Fe(9)O4 tetrahedra, an edgeedge with one Fe(10)O6 octahedra, an edgeedge with one Fe(11)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The Fe(8)-O(10) bond length is 1.97 Å. The Fe(8)-O(11) bond length is 2.08 Å. The Fe(8)-O(12) bond length is 2.08 Å. The Fe(8)-O(14) bond length is 2.09 Å. The Fe(8)-O(8) bond length is 2.08 Å. The Fe(8)-O(9) bond length is 1.96 Å. In the ninth Fe site, Fe(9) is bonded to one O(10), one O(15), one O(16), and one O(9) atom to form FeO4 tetrahedra that share a cornercorner with one Fe(13)O6 octahedra, a cornercorner with one Fe(14)O6 octahedra, a cornercorner with one Fe(5)O6 octahedra, a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(10)O6 octahedra, corners with two equivalent Fe(11)O6 octahedra, and corners with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. The Fe(9)-O(10) bond length is 2.00 Å. The Fe(9)-O(15) bond length is 2.08 Å. The Fe(9)-O(16) bond length is 2.00 Å. The Fe(9)-O(9) bond length is 2.02 Å. In the tenth Fe site, Fe(10) is bonded to one O(11), one O(13), one O(14), one O(15), one O(16), and one O(18) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(9)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Fe(13)O6 octahedra, an edgeedge with one Fe(14)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(11)O6 octahedra. The Fe(10)-O(11) bond length is 1.97 Å. The Fe(10)-O(13) bond length is 2.02 Å. The Fe(10)-O(14) bond length is 2.10 Å. The Fe(10)-O(15) bond length is 2.04 Å. The Fe(10)-O(16) bond length is 2.01 Å. The Fe(10)-O(18) bond length is 2.12 Å. In the eleventh Fe site, Fe(11) is bonded to one O(12), one O(13), one O(14), one O(15), one O(16), and one O(17) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(9)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Fe(13)O6 octahedra, an edgeedge with one Fe(14)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(10)O6 octahedra. The Fe(11)-O(12) bond length is 1.98 Å. The Fe(11)-O(13) bond length is 2.02 Å. The Fe(11)-O(14) bond length is 2.08 Å. The Fe(11)-O(15) bond length is 2.04 Å. The Fe(11)-O(16) bond length is 2.01 Å. The Fe(11)-O(17) bond length is 2.09 Å. In the twelfth Fe site, Fe(12) is bonded to one O(13), one O(14), one O(19), and one O(20) atom to form FeO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Fe(16)O6 octahedra, a cornercorner with one Fe(8)O6 octahedra, corners with two equivalent Fe(10)O6 octahedra, corners with two equivalent Fe(11)O6 octahedra, corners with two equivalent Fe(13)O6 octahedra, and corners with two equivalent Fe(14)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. The Fe(12)-O(13) bond length is 1.90 Å. The Fe(12)-O(14) bond length is 1.93 Å. The Fe(12)-O(19) bond length is 1.96 Å. The Fe(12)-O(20) bond length is 1.91 Å. In the thirteenth Fe site, Fe(13) is bonded to one O(16), one O(17), one O(18), one O(19), one O(20), and one O(22) atom to form FeO6 octahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(9)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(10)O6 octahedra, an edgeedge with one Fe(11)O6 octahedra, an edgeedge with one Fe(16)O6 octahedra, and edges with two equivalent Fe(14)O6 octahedra. The Fe(13)-O(16) bond length is 2.06 Å. The Fe(13)-O(17) bond length is 2.08 Å. The Fe(13)-O(18) bond length is 2.04 Å. The Fe(13)-O(19) bond length is 2.07 Å. The Fe(13)-O(20) bond length is 2.02 Å. The Fe(13)-O(22) bond length is 1.96 Å. In the fourteenth Fe site, Fe(14) is bonded to one O(15), one O(17), one O(18), one O(19), one O(20), and one O(21) atom to form FeO6 octahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(9)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(10)O6 octahedra, an edgeedge with one Fe(11)O6 octahedra, an edgeedge with one Fe(16)O6 octahedra, and edges with two equivalent Fe(13)O6 octahedra. The Fe(14)-O(15) bond length is 1.94 Å. The Fe(14)-O(17) bond length is 2.05 Å. The Fe(14)-O(18) bond length is 2.02 Å. The Fe(14)-O(19) bond length is 2.05 Å. The Fe(14)-O(20) bond length is 1.98 Å. The Fe(14)-O(21) bond length is 1.96 Å. In the fifteenth Fe site, Fe(15) is bonded to one O(17), one O(18), one O(23), and one O(24) atom to form FeO4 tetrahedra that share a cornercorner with one Fe(10)O6 octahedra, a cornercorner with one Fe(11)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(13)O6 octahedra, corners with two equivalent Fe(14)O6 octahedra, and corners with two equivalent Fe(16)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. The Fe(15)-O(17) bond length is 1.94 Å. The Fe(15)-O(18) bond length is 1.96 Å. The Fe(15)-O(23) bond length is 1.93 Å. The Fe(15)-O(24) bond length is 1.85 Å. In the sixteenth Fe site, Fe(16) is bonded to one O(19), one O(2), one O(21), one O(22), one O(23), and one O(24) atom to form FeO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, an edgeedge with one Fe(13)O6 octahedra, an edgeedge with one Fe(14)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The Fe(16)-O(19) bond length is 2.07 Å. The Fe(16)-O(2) bond length is 2.04 Å. The Fe(16)-O(21) bond length is 2.04 Å. The Fe(16)-O(22) bond length is 2.07 Å. The Fe(16)-O(23) bond length is 2.04 Å. The Fe(16)-O(24) bond length is 2.00 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(16), one Fe(2), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(5), one Fe(6), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(5), one Fe(6), and one Fe(7) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(4), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(5), one Fe(8), and one Fe(9) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(8), and one Fe(9) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(10), one Fe(7), and one Fe(8) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(11), one Fe(7), and one Fe(8) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(10), one Fe(11), and one Fe(12) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Fe(10), one Fe(11), one Fe(12), and one Fe(8) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Fe(10), one Fe(11), one Fe(14), and one Fe(9) atom. In the sixteenth O site, O(16) is bonded to one Fe(10), one Fe(11), one Fe(13), and one Fe(9) atom to form distorted edge-sharing OFe4 trigonal pyramids. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Fe(11), one Fe(13), one Fe(14), and one Fe(15) atom. In the eighteenth O site, O(18) is bonded to one Fe(10), one Fe(13), one Fe(14), and one Fe(15) atom to form distorted edge-sharing OFe4 trigonal pyramids. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Fe(12), one Fe(13), one Fe(14), and one Fe(16) atom. In the twentieth O site, O(20) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(12), one Fe(13), and one Fe(14) atom. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(14), and one Fe(16) atom. In the twenty-second O site, O(22) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(13), and one Fe(16) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(15), one Fe(16), and one Fe(2) atom. In the twenty-fourth O site, O(24) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(15), one Fe(16), and one Fe(3) atom.

[CIF] data_Li(Fe2O3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.977 _cell_length_b 5.993 _cell_length_c 13.445 _cell_angle_alpha 103.100 _cell_angle_beta 103.096 _cell_angle_gamma 89.943 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li(Fe2O3)4 _chemical_formula_sum 'Li2 Fe16 O24' _cell_volume 456.245 _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 0.455 0.211 0.416 1.0 Li Li1 1 0.459 0.209 0.917 1.0 Fe Fe2 1 0.997 0.993 0.998 1.0 Fe Fe3 1 0.785 0.532 0.080 1.0 Fe Fe4 1 0.291 0.535 0.080 1.0 Fe Fe5 1 0.580 0.085 0.164 1.0 Fe Fe6 1 0.135 0.879 0.254 1.0 Fe Fe7 1 0.135 0.372 0.252 1.0 Fe Fe8 1 0.674 0.669 0.338 1.0 Fe Fe9 1 0.964 0.210 0.417 1.0 Fe Fe10 1 0.248 0.747 0.500 1.0 Fe Fe11 1 0.783 0.039 0.581 1.0 Fe Fe12 1 0.787 0.543 0.583 1.0 Fe Fe13 1 0.336 0.331 0.667 1.0 Fe Fe14 1 0.627 0.882 0.754 1.0 Fe Fe15 1 0.126 0.881 0.752 1.0 Fe Fe16 1 0.919 0.421 0.835 1.0 Fe Fe17 1 0.454 0.706 0.916 1.0 O O18 1 0.548 0.307 0.083 1.0 O O19 1 0.544 0.778 0.076 1.0 O O20 1 0.039 0.303 0.087 1.0 O O21 1 0.039 0.781 0.089 1.0 O O22 1 0.888 0.622 0.244 1.0 O O23 1 0.364 0.626 0.251 1.0 O O24 1 0.357 0.123 0.245 1.0 O O25 1 0.887 0.127 0.254 1.0 O O26 1 0.191 0.974 0.407 1.0 O O27 1 0.191 0.434 0.405 1.0 O O28 1 0.721 0.972 0.426 1.0 O O29 1 0.723 0.460 0.428 1.0 O O30 1 0.564 0.294 0.587 1.0 O O31 1 0.027 0.291 0.581 1.0 O O32 1 0.025 0.802 0.600 1.0 O O33 1 0.565 0.795 0.592 1.0 O O34 1 0.877 0.641 0.746 1.0 O O35 1 0.876 0.107 0.747 1.0 O O36 1 0.375 0.645 0.754 1.0 O O37 1 0.369 0.098 0.745 1.0 O O38 1 0.212 0.944 0.906 1.0 O O39 1 0.697 0.943 0.907 1.0 O O40 1 0.700 0.471 0.922 1.0 O O41 1 0.219 0.468 0.914 1.0 [/CIF]

NaYbO2

R-3m

trigonal

NaYbO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent Yb(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. Yb(1) is bonded to six equivalent O(1) atoms to form YbO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. O(1) is bonded to three equivalent Na(1) and three equivalent Yb(1) atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra are not tilted.

NaYbO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent Yb(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Na(1)-O(1) bond lengths are 2.49 Å. Yb(1) is bonded to six equivalent O(1) atoms to form YbO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Yb(1)-O(1) bond lengths are 2.32 Å. O(1) is bonded to three equivalent Na(1) and three equivalent Yb(1) atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_NaYbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.855 _cell_length_b 5.855 _cell_length_c 5.855 _cell_angle_alpha 33.789 _cell_angle_beta 33.789 _cell_angle_gamma 33.789 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaYbO2 _chemical_formula_sum 'Na1 Yb1 O2' _cell_volume 55.323 _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 0.500 1.0 Yb Yb1 1 0.000 0.000 0.000 1.0 O O2 1 0.259 0.259 0.259 1.0 O O3 1 0.741 0.741 0.741 1.0 [/CIF]

Dy3Ga5

Pnma

orthorhombic

Dy3Ga5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 9-coordinate geometry to one Ga(2), two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(1) atoms. In the second Dy site, Dy(2) is bonded in a 10-coordinate geometry to two equivalent Ga(2), two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(1) atoms. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 10-coordinate geometry to two equivalent Dy(1), four equivalent Dy(2), one Ga(1), one Ga(2), one Ga(3), and one Ga(4) atom. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to one Dy(1), four equivalent Dy(2), one Ga(4), two equivalent Ga(1), and two equivalent Ga(3) atoms. In the third Ga site, Ga(3) is bonded in a 10-coordinate geometry to two equivalent Dy(1), four equivalent Dy(2), two equivalent Ga(1), and two equivalent Ga(2) atoms. In the fourth Ga site, Ga(4) is bonded in a 9-coordinate geometry to two equivalent Dy(1), four equivalent Dy(2), one Ga(2), and two equivalent Ga(1) atoms.

Dy3Ga5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 9-coordinate geometry to one Ga(2), two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(1) atoms. The Dy(1)-Ga(2) bond length is 2.83 Å. There is one shorter (3.04 Å) and one longer (3.28 Å) Dy(1)-Ga(3) bond length. There is one shorter (3.00 Å) and one longer (3.13 Å) Dy(1)-Ga(4) bond length. There are two shorter (2.93 Å) and two longer (3.17 Å) Dy(1)-Ga(1) bond lengths. In the second Dy site, Dy(2) is bonded in a 10-coordinate geometry to two equivalent Ga(2), two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(1) atoms. There is one shorter (3.05 Å) and one longer (3.11 Å) Dy(2)-Ga(2) bond length. There is one shorter (2.99 Å) and one longer (3.24 Å) Dy(2)-Ga(3) bond length. There is one shorter (2.96 Å) and one longer (3.32 Å) Dy(2)-Ga(4) bond length. There are a spread of Dy(2)-Ga(1) bond distances ranging from 3.05-3.26 Å. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 10-coordinate geometry to two equivalent Dy(1), four equivalent Dy(2), one Ga(1), one Ga(2), one Ga(3), and one Ga(4) atom. The Ga(1)-Ga(1) bond length is 2.77 Å. The Ga(1)-Ga(2) bond length is 2.86 Å. The Ga(1)-Ga(3) bond length is 2.63 Å. The Ga(1)-Ga(4) bond length is 2.62 Å. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to one Dy(1), four equivalent Dy(2), one Ga(4), two equivalent Ga(1), and two equivalent Ga(3) atoms. The Ga(2)-Ga(4) bond length is 2.60 Å. There is one shorter (2.90 Å) and one longer (3.03 Å) Ga(2)-Ga(3) bond length. In the third Ga site, Ga(3) is bonded in a 10-coordinate geometry to two equivalent Dy(1), four equivalent Dy(2), two equivalent Ga(1), and two equivalent Ga(2) atoms. In the fourth Ga site, Ga(4) is bonded in a 9-coordinate geometry to two equivalent Dy(1), four equivalent Dy(2), one Ga(2), and two equivalent Ga(1) atoms.

[CIF] data_Dy3Ga5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.102 _cell_length_b 9.611 _cell_length_c 11.366 _cell_angle_alpha 90.000 _cell_angle_beta 89.999 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy3Ga5 _chemical_formula_sum 'Dy12 Ga20' _cell_volume 666.570 _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 Dy Dy0 1 0.651 0.750 0.422 1.0 Dy Dy1 1 0.849 0.750 0.922 1.0 Dy Dy2 1 0.349 0.250 0.578 1.0 Dy Dy3 1 0.151 0.250 0.078 1.0 Dy Dy4 1 0.611 0.989 0.149 1.0 Dy Dy5 1 0.889 0.511 0.649 1.0 Dy Dy6 1 0.389 0.489 0.851 1.0 Dy Dy7 1 0.111 0.011 0.351 1.0 Dy Dy8 1 0.389 0.011 0.851 1.0 Dy Dy9 1 0.111 0.489 0.351 1.0 Dy Dy10 1 0.611 0.511 0.149 1.0 Dy Dy11 1 0.889 0.989 0.649 1.0 Ga Ga12 1 0.628 0.446 0.411 1.0 Ga Ga13 1 0.872 0.054 0.910 1.0 Ga Ga14 1 0.372 0.946 0.589 1.0 Ga Ga15 1 0.128 0.554 0.090 1.0 Ga Ga16 1 0.372 0.554 0.589 1.0 Ga Ga17 1 0.128 0.946 0.090 1.0 Ga Ga18 1 0.628 0.054 0.411 1.0 Ga Ga19 1 0.872 0.446 0.910 1.0 Ga Ga20 1 0.320 0.750 0.248 1.0 Ga Ga21 1 0.180 0.750 0.748 1.0 Ga Ga22 1 0.680 0.250 0.752 1.0 Ga Ga23 1 0.820 0.250 0.252 1.0 Ga Ga24 1 0.130 0.750 0.494 1.0 Ga Ga25 1 0.370 0.750 0.994 1.0 Ga Ga26 1 0.870 0.250 0.506 1.0 Ga Ga27 1 0.630 0.250 0.006 1.0 Ga Ga28 1 0.905 0.750 0.196 1.0 Ga Ga29 1 0.595 0.750 0.696 1.0 Ga Ga30 1 0.095 0.250 0.804 1.0 Ga Ga31 1 0.405 0.250 0.304 1.0 [/CIF]

DyYAg2

Fm-3m

cubic

DyYAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Dy(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. Ag(1) is bonded in a body-centered cubic geometry to four equivalent Dy(1) and four equivalent Y(1) atoms.

DyYAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Dy(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. All Dy(1)-Ag(1) bond lengths are 3.13 Å. Y(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. All Y(1)-Ag(1) bond lengths are 3.13 Å. Ag(1) is bonded in a body-centered cubic geometry to four equivalent Dy(1) and four equivalent Y(1) atoms.

[CIF] data_DyYAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.113 _cell_length_b 5.113 _cell_length_c 5.113 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyYAg2 _chemical_formula_sum 'Dy1 Y1 Ag2' _cell_volume 94.524 _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 Dy Dy0 1 0.250 0.250 0.250 1.0 Y Y1 1 0.750 0.750 0.750 1.0 Ag Ag2 1 0.000 0.000 0.000 1.0 Ag Ag3 1 0.500 0.500 0.500 1.0 [/CIF]

Zr3Te

I-4

tetragonal

Zr3Te crystallizes in the tetragonal I-4 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted water-like geometry to two equivalent Te(1) atoms. In the second Zr site, Zr(3) is bonded in a 3-coordinate geometry to three equivalent Te(1) atoms. In the third Zr site, Zr(2) is bonded to four equivalent Te(1) atoms to form a mixture of distorted edge and corner-sharing ZrTe4 tetrahedra. Te(1) is bonded in a 9-coordinate geometry to two equivalent Zr(1), three equivalent Zr(3), and four equivalent Zr(2) atoms.

Zr3Te crystallizes in the tetragonal I-4 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted water-like geometry to two equivalent Te(1) atoms. There is one shorter (2.90 Å) and one longer (3.05 Å) Zr(1)-Te(1) bond length. In the second Zr site, Zr(3) is bonded in a 3-coordinate geometry to three equivalent Te(1) atoms. There are a spread of Zr(3)-Te(1) bond distances ranging from 2.90-3.12 Å. In the third Zr site, Zr(2) is bonded to four equivalent Te(1) atoms to form a mixture of distorted edge and corner-sharing ZrTe4 tetrahedra. There are a spread of Zr(2)-Te(1) bond distances ranging from 2.92-2.97 Å. Te(1) is bonded in a 9-coordinate geometry to two equivalent Zr(1), three equivalent Zr(3), and four equivalent Zr(2) atoms.

[CIF] data_Zr3Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.662 _cell_length_b 8.542 _cell_length_c 8.542 _cell_angle_alpha 83.695 _cell_angle_beta 70.646 _cell_angle_gamma 70.646 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Te _chemical_formula_sum 'Zr12 Te4' _cell_volume 367.778 _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 0.294 0.020 0.815 1.0 Zr Zr1 1 0.892 0.815 0.980 1.0 Zr Zr2 1 0.686 0.185 0.020 1.0 Zr Zr3 1 0.129 0.980 0.185 1.0 Zr Zr4 1 0.337 0.660 0.622 1.0 Zr Zr5 1 0.040 0.622 0.340 1.0 Zr Zr6 1 0.003 0.378 0.660 1.0 Zr Zr7 1 0.620 0.340 0.378 1.0 Zr Zr8 1 0.949 0.031 0.597 1.0 Zr Zr9 1 0.454 0.597 0.969 1.0 Zr Zr10 1 0.020 0.403 0.031 1.0 Zr Zr11 1 0.577 0.969 0.403 1.0 Te Te12 1 0.765 0.744 0.679 1.0 Te Te13 1 0.555 0.679 0.256 1.0 Te Te14 1 0.491 0.321 0.744 1.0 Te Te15 1 0.189 0.256 0.321 1.0 [/CIF]

Cs2KMoF6

Fm-3m

cubic

Cs2KMoF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent K(1)F6 octahedra, and faces with four equivalent Mo(1)F6 octahedra. K(1) is bonded to six equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Mo(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Mo(1) is bonded to six equivalent F(1) atoms to form MoF6 octahedra that share corners with six equivalent K(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one K(1), and one Mo(1) atom.

Cs2KMoF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent K(1)F6 octahedra, and faces with four equivalent Mo(1)F6 octahedra. All Cs(1)-F(1) bond lengths are 3.34 Å. K(1) is bonded to six equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Mo(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All K(1)-F(1) bond lengths are 2.60 Å. Mo(1) is bonded to six equivalent F(1) atoms to form MoF6 octahedra that share corners with six equivalent K(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mo(1)-F(1) bond lengths are 2.11 Å. F(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one K(1), and one Mo(1) atom.

[CIF] data_Cs2KMoF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.657 _cell_length_b 6.657 _cell_length_c 6.657 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2KMoF6 _chemical_formula_sum 'Cs2 K1 Mo1 F6' _cell_volume 208.624 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.250 0.250 0.250 1.0 Cs Cs1 1 0.750 0.750 0.750 1.0 K K2 1 0.500 0.500 0.500 1.0 Mo Mo3 1 0.000 0.000 0.000 1.0 F F4 1 0.224 0.776 0.224 1.0 F F5 1 0.224 0.776 0.776 1.0 F F6 1 0.776 0.224 0.224 1.0 F F7 1 0.776 0.776 0.224 1.0 F F8 1 0.776 0.224 0.776 1.0 F F9 1 0.224 0.224 0.776 1.0 [/CIF]

ZrCr2

P6_3/mmc

hexagonal

ZrCr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Cr(1), and nine equivalent Cr(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Zr(1) and six equivalent Cr(2) atoms to form a mixture of corner, face, and edge-sharing CrZr6Cr6 cuboctahedra. In the second Cr site, Cr(2) is bonded to six equivalent Zr(1), two equivalent Cr(1), and four equivalent Cr(2) atoms to form a mixture of corner, face, and edge-sharing CrZr6Cr6 cuboctahedra.

ZrCr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Cr(1), and nine equivalent Cr(2) atoms. There is one shorter (3.06 Å) and three longer (3.09 Å) Zr(1)-Zr(1) bond lengths. All Zr(1)-Cr(1) bond lengths are 2.97 Å. There are three shorter (2.89 Å) and six longer (2.96 Å) Zr(1)-Cr(2) bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Zr(1) and six equivalent Cr(2) atoms to form a mixture of corner, face, and edge-sharing CrZr6Cr6 cuboctahedra. All Cr(1)-Cr(2) bond lengths are 2.49 Å. In the second Cr site, Cr(2) is bonded to six equivalent Zr(1), two equivalent Cr(1), and four equivalent Cr(2) atoms to form a mixture of corner, face, and edge-sharing CrZr6Cr6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.55 Å) Cr(2)-Cr(2) bond lengths.

[CIF] data_ZrCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.077 _cell_length_b 5.077 _cell_length_c 8.057 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCr2 _chemical_formula_sum 'Zr4 Cr8' _cell_volume 179.863 _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 0.333 0.667 0.060 1.0 Zr Zr1 1 0.667 0.333 0.560 1.0 Zr Zr2 1 0.667 0.333 0.940 1.0 Zr Zr3 1 0.333 0.667 0.440 1.0 Cr Cr4 1 0.000 0.000 0.000 1.0 Cr Cr5 1 0.000 0.000 0.500 1.0 Cr Cr6 1 0.833 0.665 0.250 1.0 Cr Cr7 1 0.167 0.833 0.750 1.0 Cr Cr8 1 0.665 0.833 0.750 1.0 Cr Cr9 1 0.335 0.167 0.250 1.0 Cr Cr10 1 0.833 0.167 0.250 1.0 Cr Cr11 1 0.167 0.335 0.750 1.0 [/CIF]

Re3O10

C2

monoclinic

Re3O10 crystallizes in the monoclinic C2 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form corner-sharing ReO5 square pyramids. In the second Re site, Re(2) is bonded in a 6-coordinate geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Re(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Re(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent Re(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Re(1) and one Re(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Re(2) and one O(6) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Re(2) and one O(5) atom.

Re3O10 crystallizes in the monoclinic C2 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form corner-sharing ReO5 square pyramids. The Re(1)-O(2) bond length is 1.89 Å. The Re(1)-O(3) bond length is 1.89 Å. The Re(1)-O(4) bond length is 1.88 Å. There is one shorter (1.89 Å) and one longer (1.90 Å) Re(1)-O(1) bond length. In the second Re site, Re(2) is bonded in a 6-coordinate geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Both Re(2)-O(4) bond lengths are 1.85 Å. Both Re(2)-O(5) bond lengths are 1.90 Å. Both Re(2)-O(6) bond lengths are 2.01 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Re(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Re(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent Re(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Re(1) and one Re(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Re(2) and one O(6) atom. The O(5)-O(6) bond length is 1.45 Å. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Re(2) and one O(5) atom.

[CIF] data_Re3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.298 _cell_length_b 5.298 _cell_length_c 8.401 _cell_angle_alpha 74.102 _cell_angle_beta 74.102 _cell_angle_gamma 90.252 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3O10 _chemical_formula_sum 'Re3 O10' _cell_volume 217.295 _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 Re Re0 1 0.018 0.513 0.964 1.0 Re Re1 1 0.487 0.982 0.036 1.0 Re Re2 1 0.166 0.834 0.500 1.0 O O3 1 0.753 0.748 0.997 1.0 O O4 1 0.252 0.247 0.003 1.0 O O5 1 0.252 0.748 0.000 1.0 O O6 1 0.751 0.249 0.000 1.0 O O7 1 0.127 0.616 0.721 1.0 O O8 1 0.384 0.873 0.279 1.0 O O9 1 0.141 0.171 0.540 1.0 O O10 1 0.403 0.094 0.539 1.0 O O11 1 0.906 0.597 0.461 1.0 O O12 1 0.829 0.859 0.460 1.0 [/CIF]

Li2V3CoO8

P1

triclinic

Li2V3CoO8 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(3), one O(6), one O(7), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. In the second Li site, Li(2) is bonded to one O(10), one O(4), one O(5), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(13), and one O(16) atom to form LiO4 tetrahedra that share a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), one O(15), and one O(2) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(12), one O(16), one O(4), one O(5), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the second V site, V(2) is bonded to one O(11), one O(13), one O(2), one O(4), one O(7), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(14), one O(16), one O(4), one O(5), and one O(7) atom to form VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. In the fourth V site, V(4) is bonded to one O(10), one O(11), one O(15), one O(2), one O(3), and one O(6) atom to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the fifth V site, V(5) is bonded to one O(1), one O(10), one O(12), one O(14), one O(3), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the sixth V site, V(6) is bonded to one O(13), one O(15), one O(2), one O(3), one O(6), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one V(1), one V(3), and one V(5) atom to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(2), one V(4), and one V(6) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(4), one V(5), and one V(6) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded to one Li(2), one V(1), one V(3), and one Co(1) atom to form distorted OLiV2Co trigonal pyramids that share a cornercorner with one O(12)LiV2Co tetrahedra, a cornercorner with one O(14)LiV2Co tetrahedra, corners with two equivalent O(1)LiV3 tetrahedra, a cornercorner with one O(11)LiV2Co trigonal pyramid, and corners with two equivalent O(16)LiV2Co trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one V(4), one V(6), and one Co(2) atom to form distorted corner-sharing OLiV2Co trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(2), one V(3), and one Co(1) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(5), one V(6), and one Co(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Co(1) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(4), one V(5), and one Co(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), one V(2), one V(4), and one Co(1) atom to form distorted OLiV2Co trigonal pyramids that share a cornercorner with one O(1)LiV3 tetrahedra, a cornercorner with one O(16)LiV2Co trigonal pyramid, a cornercorner with one O(5)LiV2Co trigonal pyramid, and a cornercorner with one O(6)LiV2Co trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(4), one V(1), one V(5), and one Co(2) atom to form distorted OLiV2Co tetrahedra that share a cornercorner with one O(14)LiV2Co tetrahedra, a cornercorner with one O(5)LiV2Co trigonal pyramid, a cornercorner with one O(6)LiV2Co trigonal pyramid, an edgeedge with one O(14)LiV2Co tetrahedra, an edgeedge with one O(1)LiV3 tetrahedra, and an edgeedge with one O(16)LiV2Co trigonal pyramid. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(2), one V(6), and one Co(1) atom. In the fourteenth O site, O(14) is bonded to one Li(4), one V(3), one V(5), and one Co(2) atom to form distorted OLiV2Co tetrahedra that share a cornercorner with one O(12)LiV2Co tetrahedra, a cornercorner with one O(5)LiV2Co trigonal pyramid, a cornercorner with one O(6)LiV2Co trigonal pyramid, an edgeedge with one O(12)LiV2Co tetrahedra, an edgeedge with one O(1)LiV3 tetrahedra, and an edgeedge with one O(16)LiV2Co trigonal pyramid. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(4), one V(6), and one Co(1) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one V(1), one V(3), and one Co(2) atom to form distorted OLiV2Co trigonal pyramids that share a cornercorner with one O(1)LiV3 tetrahedra, a cornercorner with one O(11)LiV2Co trigonal pyramid, a cornercorner with one O(6)LiV2Co trigonal pyramid, corners with two equivalent O(5)LiV2Co trigonal pyramids, an edgeedge with one O(12)LiV2Co tetrahedra, an edgeedge with one O(14)LiV2Co tetrahedra, and an edgeedge with one O(1)LiV3 tetrahedra.

Li2V3CoO8 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(3), one O(6), one O(7), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(6) bond length is 2.01 Å. The Li(1)-O(7) bond length is 2.02 Å. The Li(1)-O(9) bond length is 2.01 Å. In the second Li site, Li(2) is bonded to one O(10), one O(4), one O(5), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. The Li(2)-O(10) bond length is 1.98 Å. The Li(2)-O(4) bond length is 1.95 Å. The Li(2)-O(5) bond length is 2.00 Å. The Li(2)-O(8) bond length is 2.00 Å. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(13), and one O(16) atom to form LiO4 tetrahedra that share a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. The Li(3)-O(1) bond length is 1.97 Å. The Li(3)-O(11) bond length is 1.97 Å. The Li(3)-O(13) bond length is 2.00 Å. The Li(3)-O(16) bond length is 2.03 Å. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), one O(15), and one O(2) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. The Li(4)-O(12) bond length is 2.01 Å. The Li(4)-O(14) bond length is 2.01 Å. The Li(4)-O(15) bond length is 1.98 Å. The Li(4)-O(2) bond length is 1.95 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(12), one O(16), one O(4), one O(5), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The V(1)-O(1) bond length is 2.02 Å. The V(1)-O(12) bond length is 1.93 Å. The V(1)-O(16) bond length is 2.00 Å. The V(1)-O(4) bond length is 2.01 Å. The V(1)-O(5) bond length is 1.99 Å. The V(1)-O(9) bond length is 1.89 Å. In the second V site, V(2) is bonded to one O(11), one O(13), one O(2), one O(4), one O(7), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The V(2)-O(11) bond length is 1.99 Å. The V(2)-O(13) bond length is 2.05 Å. The V(2)-O(2) bond length is 2.08 Å. The V(2)-O(4) bond length is 2.06 Å. The V(2)-O(7) bond length is 2.05 Å. The V(2)-O(9) bond length is 2.07 Å. In the third V site, V(3) is bonded to one O(1), one O(14), one O(16), one O(4), one O(5), and one O(7) atom to form VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The V(3)-O(1) bond length is 1.99 Å. The V(3)-O(14) bond length is 2.00 Å. The V(3)-O(16) bond length is 1.98 Å. The V(3)-O(4) bond length is 1.92 Å. The V(3)-O(5) bond length is 1.99 Å. The V(3)-O(7) bond length is 1.94 Å. In the fourth V site, V(4) is bonded to one O(10), one O(11), one O(15), one O(2), one O(3), and one O(6) atom to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The V(4)-O(10) bond length is 2.03 Å. The V(4)-O(11) bond length is 2.01 Å. The V(4)-O(15) bond length is 2.02 Å. The V(4)-O(2) bond length is 2.08 Å. The V(4)-O(3) bond length is 2.10 Å. The V(4)-O(6) bond length is 2.02 Å. In the fifth V site, V(5) is bonded to one O(1), one O(10), one O(12), one O(14), one O(3), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The V(5)-O(1) bond length is 1.99 Å. The V(5)-O(10) bond length is 1.95 Å. The V(5)-O(12) bond length is 2.03 Å. The V(5)-O(14) bond length is 1.99 Å. The V(5)-O(3) bond length is 1.87 Å. The V(5)-O(8) bond length is 1.98 Å. In the sixth V site, V(6) is bonded to one O(13), one O(15), one O(2), one O(3), one O(6), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The V(6)-O(13) bond length is 1.96 Å. The V(6)-O(15) bond length is 1.99 Å. The V(6)-O(2) bond length is 1.85 Å. The V(6)-O(3) bond length is 2.05 Å. The V(6)-O(6) bond length is 1.97 Å. The V(6)-O(8) bond length is 2.02 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The Co(1)-O(11) bond length is 1.95 Å. The Co(1)-O(13) bond length is 1.95 Å. The Co(1)-O(15) bond length is 1.96 Å. The Co(1)-O(5) bond length is 1.97 Å. The Co(1)-O(7) bond length is 1.97 Å. The Co(1)-O(9) bond length is 1.99 Å. In the second Co site, Co(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The Co(2)-O(10) bond length is 1.95 Å. The Co(2)-O(12) bond length is 1.98 Å. The Co(2)-O(14) bond length is 1.97 Å. The Co(2)-O(16) bond length is 1.96 Å. The Co(2)-O(6) bond length is 1.96 Å. The Co(2)-O(8) bond length is 1.94 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one V(1), one V(3), and one V(5) atom to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(2), one V(4), and one V(6) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(4), one V(5), and one V(6) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded to one Li(2), one V(1), one V(3), and one Co(1) atom to form distorted OLiV2Co trigonal pyramids that share a cornercorner with one O(12)LiV2Co tetrahedra, a cornercorner with one O(14)LiV2Co tetrahedra, corners with two equivalent O(1)LiV3 tetrahedra, a cornercorner with one O(11)LiV2Co trigonal pyramid, and corners with two equivalent O(16)LiV2Co trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one V(4), one V(6), and one Co(2) atom to form distorted corner-sharing OLiV2Co trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(2), one V(3), and one Co(1) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(5), one V(6), and one Co(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Co(1) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(4), one V(5), and one Co(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), one V(2), one V(4), and one Co(1) atom to form distorted OLiV2Co trigonal pyramids that share a cornercorner with one O(1)LiV3 tetrahedra, a cornercorner with one O(16)LiV2Co trigonal pyramid, a cornercorner with one O(5)LiV2Co trigonal pyramid, and a cornercorner with one O(6)LiV2Co trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(4), one V(1), one V(5), and one Co(2) atom to form distorted OLiV2Co tetrahedra that share a cornercorner with one O(14)LiV2Co tetrahedra, a cornercorner with one O(5)LiV2Co trigonal pyramid, a cornercorner with one O(6)LiV2Co trigonal pyramid, an edgeedge with one O(14)LiV2Co tetrahedra, an edgeedge with one O(1)LiV3 tetrahedra, and an edgeedge with one O(16)LiV2Co trigonal pyramid. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(2), one V(6), and one Co(1) atom. In the fourteenth O site, O(14) is bonded to one Li(4), one V(3), one V(5), and one Co(2) atom to form distorted OLiV2Co tetrahedra that share a cornercorner with one O(12)LiV2Co tetrahedra, a cornercorner with one O(5)LiV2Co trigonal pyramid, a cornercorner with one O(6)LiV2Co trigonal pyramid, an edgeedge with one O(12)LiV2Co tetrahedra, an edgeedge with one O(1)LiV3 tetrahedra, and an edgeedge with one O(16)LiV2Co trigonal pyramid. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(4), one V(6), and one Co(1) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one V(1), one V(3), and one Co(2) atom to form distorted OLiV2Co trigonal pyramids that share a cornercorner with one O(1)LiV3 tetrahedra, a cornercorner with one O(11)LiV2Co trigonal pyramid, a cornercorner with one O(6)LiV2Co trigonal pyramid, corners with two equivalent O(5)LiV2Co trigonal pyramids, an edgeedge with one O(12)LiV2Co tetrahedra, an edgeedge with one O(14)LiV2Co tetrahedra, and an edgeedge with one O(1)LiV3 tetrahedra.

[CIF] data_Li2V3CoO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.828 _cell_length_b 5.865 _cell_length_c 5.878 _cell_angle_alpha 119.440 _cell_angle_beta 118.785 _cell_angle_gamma 61.296 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2V3CoO8 _chemical_formula_sum 'Li2 V3 Co1 O8' _cell_volume 145.340 _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 0.501 0.499 0.499 1.0 Li Li1 1 0.876 0.877 0.124 1.0 Li Li2 1 0.125 0.121 0.875 1.0 O O3 1 0.267 0.252 0.736 1.0 O O4 1 0.730 0.750 0.263 1.0 O O5 1 0.731 0.741 0.711 1.0 O O6 1 0.289 0.734 0.271 1.0 O O7 1 0.738 0.290 0.264 1.0 O O8 1 0.263 0.709 0.733 1.0 O O9 1 0.711 0.263 0.728 1.0 O O10 1 0.270 0.257 0.288 1.0 V V11 1 1.000 0.499 0.499 1.0 V V12 1 0.503 0.505 0.003 1.0 V V13 1 0.496 0.003 0.504 1.0 [/CIF]

Sc(FeGe)6

P6/mmm

hexagonal

Sc(FeGe)6 crystallizes in the hexagonal P6/mmm space group. Sc(1) is bonded to twelve equivalent Fe(1), two equivalent Ge(3), and six equivalent Ge(2) atoms to form distorted face-sharing ScFe12Ge8 hexagonal bipyramids. Fe(1) is bonded in a 12-coordinate geometry to two equivalent Sc(1), four equivalent Fe(1), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to three equivalent Sc(1) and six equivalent Fe(1) atoms. In the third Ge site, Ge(3) is bonded in a 8-coordinate geometry to one Sc(1), six equivalent Fe(1), and one Ge(3) atom.

Sc(FeGe)6 crystallizes in the hexagonal P6/mmm space group. Sc(1) is bonded to twelve equivalent Fe(1), two equivalent Ge(3), and six equivalent Ge(2) atoms to form distorted face-sharing ScFe12Ge8 hexagonal bipyramids. All Sc(1)-Fe(1) bond lengths are 3.24 Å. Both Sc(1)-Ge(3) bond lengths are 2.79 Å. All Sc(1)-Ge(2) bond lengths are 2.92 Å. Fe(1) is bonded in a 12-coordinate geometry to two equivalent Sc(1), four equivalent Fe(1), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. All Fe(1)-Fe(1) bond lengths are 2.53 Å. Both Fe(1)-Ge(1) bond lengths are 2.51 Å. Both Fe(1)-Ge(2) bond lengths are 2.50 Å. Both Fe(1)-Ge(3) bond lengths are 2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to three equivalent Sc(1) and six equivalent Fe(1) atoms. In the third Ge site, Ge(3) is bonded in a 8-coordinate geometry to one Sc(1), six equivalent Fe(1), and one Ge(3) atom. The Ge(3)-Ge(3) bond length is 2.55 Å.

[CIF] data_Sc(FeGe)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.053 _cell_length_b 5.053 _cell_length_c 8.138 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(FeGe)6 _chemical_formula_sum 'Sc1 Fe6 Ge6' _cell_volume 179.946 _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 Fe Fe1 1 0.500 0.000 0.249 1.0 Fe Fe2 1 0.500 0.500 0.249 1.0 Fe Fe3 1 0.000 0.500 0.249 1.0 Fe Fe4 1 0.500 0.000 0.751 1.0 Fe Fe5 1 0.500 0.500 0.751 1.0 Fe Fe6 1 0.000 0.500 0.751 1.0 Ge Ge7 1 0.333 0.667 0.500 1.0 Ge Ge8 1 0.667 0.333 0.500 1.0 Ge Ge9 1 0.333 0.667 0.000 1.0 Ge Ge10 1 0.667 0.333 0.000 1.0 Ge Ge11 1 0.000 0.000 0.657 1.0 Ge Ge12 1 0.000 0.000 0.343 1.0 [/CIF]

YCoGa5

P4/mmm

tetragonal

YCoGa5 crystallizes in the tetragonal P4/mmm space group. Y(1) is bonded to four equivalent Ga(2) and eight equivalent Ga(1) atoms to form YGa12 cuboctahedra that share corners with four equivalent Y(1)Ga12 cuboctahedra, faces with four equivalent Y(1)Ga12 cuboctahedra, and faces with four equivalent Ga(2)Y4Ga8 cuboctahedra. Co(1) is bonded in a body-centered cubic geometry to eight equivalent Ga(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Y(1), two equivalent Co(1), two equivalent Ga(2), and five equivalent Ga(1) atoms. In the second Ga site, Ga(2) is bonded to four equivalent Y(1) and eight equivalent Ga(1) atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Y4Ga8 cuboctahedra, faces with four equivalent Y(1)Ga12 cuboctahedra, and faces with four equivalent Ga(2)Y4Ga8 cuboctahedra.

YCoGa5 crystallizes in the tetragonal P4/mmm space group. Y(1) is bonded to four equivalent Ga(2) and eight equivalent Ga(1) atoms to form YGa12 cuboctahedra that share corners with four equivalent Y(1)Ga12 cuboctahedra, faces with four equivalent Y(1)Ga12 cuboctahedra, and faces with four equivalent Ga(2)Y4Ga8 cuboctahedra. All Y(1)-Ga(2) bond lengths are 2.95 Å. All Y(1)-Ga(1) bond lengths are 2.97 Å. Co(1) is bonded in a body-centered cubic geometry to eight equivalent Ga(1) atoms. All Co(1)-Ga(1) bond lengths are 2.45 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Y(1), two equivalent Co(1), two equivalent Ga(2), and five equivalent Ga(1) atoms. Both Ga(1)-Ga(2) bond lengths are 2.97 Å. There is one shorter (2.54 Å) and four longer (2.95 Å) Ga(1)-Ga(1) bond lengths. In the second Ga site, Ga(2) is bonded to four equivalent Y(1) and eight equivalent Ga(1) atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Y4Ga8 cuboctahedra, faces with four equivalent Y(1)Ga12 cuboctahedra, and faces with four equivalent Ga(2)Y4Ga8 cuboctahedra.

[CIF] data_YGa5Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.178 _cell_length_b 4.178 _cell_length_c 6.775 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGa5Co _chemical_formula_sum 'Y1 Ga5 Co1' _cell_volume 118.284 _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 Y Y0 1 0.000 0.000 0.000 1.0 Ga Ga1 1 0.000 0.500 0.312 1.0 Ga Ga2 1 0.000 0.500 0.688 1.0 Ga Ga3 1 0.500 0.000 0.312 1.0 Ga Ga4 1 0.500 0.000 0.688 1.0 Ga Ga5 1 0.500 0.500 0.000 1.0 Co Co6 1 0.000 0.000 0.500 1.0 [/CIF]

LiMg14BiO16

P4/mmm

tetragonal

LiMg14BiO16 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third Mg site, Mg(3) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth Mg site, Mg(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Bi(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. Bi(1) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mg(1), two equivalent Mg(2), and two equivalent Mg(4) atoms to form OLiMg5 octahedra that share corners with two equivalent O(2)Mg5Bi octahedra, corners with four equivalent O(1)LiMg5 octahedra, edges with two equivalent O(4)Li2Mg4 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)Mg5Bi octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Bi(1) atom to form OMg5Bi octahedra that share corners with two equivalent O(1)LiMg5 octahedra, corners with four equivalent O(2)Mg5Bi octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(6)Mg4Bi2 octahedra, edges with two equivalent O(2)Mg5Bi octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(4)Li2Mg4 octahedra, an edgeedge with one O(6)Mg4Bi2 octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(1)LiMg5 octahedra, and edges with four equivalent O(2)Mg5Bi octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth O site, O(4) is bonded to two equivalent Li(1) and four equivalent Mg(2) atoms to form OLi2Mg4 octahedra that share corners with two equivalent O(4)Li2Mg4 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(1)LiMg5 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Li2Mg4 octahedra, corners with two equivalent O(6)Mg4Bi2 octahedra, corners with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(1)LiMg5 octahedra, edges with four equivalent O(2)Mg5Bi octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to four equivalent Mg(3) and two equivalent Bi(1) atoms to form OMg4Bi2 octahedra that share corners with two equivalent O(6)Mg4Bi2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(2)Mg5Bi octahedra. The corner-sharing octahedra are not tilted.

LiMg14BiO16 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedra are not tilted. Both Li(1)-O(4) bond lengths are 2.19 Å. All Li(1)-O(1) bond lengths are 2.22 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.12 Å. Both Mg(1)-O(2) bond lengths are 2.03 Å. Both Mg(1)-O(5) bond lengths are 2.19 Å. In the second Mg site, Mg(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. The Mg(2)-O(4) bond length is 2.09 Å. The Mg(2)-O(5) bond length is 2.25 Å. Both Mg(2)-O(1) bond lengths are 2.19 Å. Both Mg(2)-O(3) bond lengths are 2.19 Å. In the third Mg site, Mg(3) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. The Mg(3)-O(5) bond length is 2.02 Å. The Mg(3)-O(6) bond length is 2.32 Å. Both Mg(3)-O(2) bond lengths are 2.19 Å. Both Mg(3)-O(3) bond lengths are 2.16 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Bi(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. Both Mg(4)-O(1) bond lengths are 2.06 Å. Both Mg(4)-O(2) bond lengths are 2.28 Å. Both Mg(4)-O(3) bond lengths are 2.19 Å. Bi(1) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Bi(1)-O(6) bond lengths are 2.19 Å. All Bi(1)-O(2) bond lengths are 2.31 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mg(1), two equivalent Mg(2), and two equivalent Mg(4) atoms to form OLiMg5 octahedra that share corners with two equivalent O(2)Mg5Bi octahedra, corners with four equivalent O(1)LiMg5 octahedra, edges with two equivalent O(4)Li2Mg4 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)Mg5Bi octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Bi(1) atom to form OMg5Bi octahedra that share corners with two equivalent O(1)LiMg5 octahedra, corners with four equivalent O(2)Mg5Bi octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(6)Mg4Bi2 octahedra, edges with two equivalent O(2)Mg5Bi octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(4)Li2Mg4 octahedra, an edgeedge with one O(6)Mg4Bi2 octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(1)LiMg5 octahedra, and edges with four equivalent O(2)Mg5Bi octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth O site, O(4) is bonded to two equivalent Li(1) and four equivalent Mg(2) atoms to form OLi2Mg4 octahedra that share corners with two equivalent O(4)Li2Mg4 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(1)LiMg5 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Li2Mg4 octahedra, corners with two equivalent O(6)Mg4Bi2 octahedra, corners with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(1)LiMg5 octahedra, edges with four equivalent O(2)Mg5Bi octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to four equivalent Mg(3) and two equivalent Bi(1) atoms to form OMg4Bi2 octahedra that share corners with two equivalent O(6)Mg4Bi2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(2)Mg5Bi octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_LiMg14BiO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.677 _cell_length_b 8.677 _cell_length_c 4.370 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg14BiO16 _chemical_formula_sum 'Li1 Mg14 Bi1 O16' _cell_volume 329.068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Mg Mg1 1 0.000 0.500 0.000 1.0 Mg Mg2 1 0.500 0.000 0.000 1.0 Mg Mg3 1 0.000 0.241 0.500 1.0 Mg Mg4 1 0.000 0.759 0.500 1.0 Mg Mg5 1 0.500 0.233 0.500 1.0 Mg Mg6 1 0.500 0.767 0.500 1.0 Mg Mg7 1 0.241 0.000 0.500 1.0 Mg Mg8 1 0.233 0.500 0.500 1.0 Mg Mg9 1 0.759 0.000 0.500 1.0 Mg Mg10 1 0.767 0.500 0.500 1.0 Mg Mg11 1 0.237 0.237 0.000 1.0 Mg Mg12 1 0.237 0.763 0.000 1.0 Mg Mg13 1 0.763 0.237 0.000 1.0 Mg Mg14 1 0.763 0.763 0.000 1.0 Bi Bi15 1 0.500 0.500 0.000 1.0 O O16 1 0.256 0.000 0.000 1.0 O O17 1 0.234 0.500 0.000 1.0 O O18 1 0.744 0.000 0.000 1.0 O O19 1 0.766 0.500 0.000 1.0 O O20 1 0.252 0.252 0.500 1.0 O O21 1 0.252 0.748 0.500 1.0 O O22 1 0.748 0.252 0.500 1.0 O O23 1 0.748 0.748 0.500 1.0 O O24 1 0.000 0.000 0.500 1.0 O O25 1 0.000 0.500 0.500 1.0 O O26 1 0.500 0.000 0.500 1.0 O O27 1 0.500 0.500 0.500 1.0 O O28 1 0.000 0.256 0.000 1.0 O O29 1 0.000 0.744 0.000 1.0 O O30 1 0.500 0.234 0.000 1.0 O O31 1 0.500 0.766 0.000 1.0 [/CIF]

Ti4(FeO4)3

Im-3

cubic

Ti4(FeO4)3 crystallizes in the cubic Im-3 space group. Ti(1) is bonded to six equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. Fe(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one Fe(1) atom.

Ti4(FeO4)3 crystallizes in the cubic Im-3 space group. Ti(1) is bonded to six equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ti(1)-O(1) bond lengths are 1.96 Å. Fe(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Fe(1)-O(1) bond lengths are 2.06 Å. O(1) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one Fe(1) atom.

[CIF] data_Ti4(FeO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.478 _cell_length_b 6.478 _cell_length_c 6.478 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4(FeO4)3 _chemical_formula_sum 'Ti4 Fe3 O12' _cell_volume 209.307 _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 0.500 1.0 Ti Ti1 1 0.000 0.500 0.000 1.0 Ti Ti2 1 0.000 0.000 0.500 1.0 Ti Ti3 1 0.500 0.000 0.000 1.0 Fe Fe4 1 0.500 0.500 0.000 1.0 Fe Fe5 1 0.500 0.000 0.500 1.0 Fe Fe6 1 0.000 0.500 0.500 1.0 O O7 1 0.198 0.889 0.691 1.0 O O8 1 0.198 0.507 0.309 1.0 O O9 1 0.802 0.493 0.691 1.0 O O10 1 0.309 0.198 0.507 1.0 O O11 1 0.889 0.691 0.198 1.0 O O12 1 0.111 0.309 0.802 1.0 O O13 1 0.309 0.802 0.111 1.0 O O14 1 0.507 0.309 0.198 1.0 O O15 1 0.802 0.111 0.309 1.0 O O16 1 0.691 0.198 0.889 1.0 O O17 1 0.691 0.802 0.493 1.0 O O18 1 0.493 0.691 0.802 1.0 [/CIF]

PNF2

P2_1/c

monoclinic

PNF2 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PNF2 clusters. There are two inequivalent P sites. In the first P site, P(1) is bonded to one N(1), one N(2), one F(1), and one F(2) atom to form corner-sharing PN2F2 tetrahedra. In the second P site, P(2) is bonded to one N(1), one N(2), one F(3), and one F(4) atom to form corner-sharing PN2F2 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second N site, N(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one P(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one P(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one P(2) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one P(2) atom.

PNF2 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PNF2 clusters. There are two inequivalent P sites. In the first P site, P(1) is bonded to one N(1), one N(2), one F(1), and one F(2) atom to form corner-sharing PN2F2 tetrahedra. The P(1)-N(1) bond length is 1.56 Å. The P(1)-N(2) bond length is 1.56 Å. The P(1)-F(1) bond length is 1.56 Å. The P(1)-F(2) bond length is 1.56 Å. In the second P site, P(2) is bonded to one N(1), one N(2), one F(3), and one F(4) atom to form corner-sharing PN2F2 tetrahedra. The P(2)-N(1) bond length is 1.56 Å. The P(2)-N(2) bond length is 1.56 Å. The P(2)-F(3) bond length is 1.56 Å. The P(2)-F(4) bond length is 1.56 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second N site, N(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one P(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one P(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one P(2) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one P(2) atom.

[CIF] data_PNF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.796 _cell_length_b 5.375 _cell_length_c 7.896 _cell_angle_alpha 69.556 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PNF2 _chemical_formula_sum 'P8 N8 F16' _cell_volume 588.414 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.592 0.910 0.716 1.0 P P1 1 0.092 0.090 0.784 1.0 P P2 1 0.408 0.090 0.284 1.0 P P3 1 0.908 0.910 0.216 1.0 P P4 1 0.597 0.245 0.333 1.0 P P5 1 0.097 0.755 0.167 1.0 P P6 1 0.403 0.755 0.667 1.0 P P7 1 0.903 0.245 0.833 1.0 N N8 1 0.499 0.240 0.259 1.0 N N9 1 0.620 0.139 0.539 1.0 N N10 1 0.120 0.861 0.961 1.0 N N11 1 0.380 0.861 0.461 1.0 N N12 1 0.880 0.139 0.039 1.0 N N13 1 0.999 0.760 0.241 1.0 N N14 1 0.501 0.760 0.741 1.0 N N15 1 0.001 0.240 0.759 1.0 F F16 1 0.832 0.696 0.269 1.0 F F17 1 0.332 0.304 0.231 1.0 F F18 1 0.168 0.304 0.731 1.0 F F19 1 0.604 0.021 0.873 1.0 F F20 1 0.668 0.696 0.769 1.0 F F21 1 0.896 0.021 0.373 1.0 F F22 1 0.396 0.979 0.127 1.0 F F23 1 0.104 0.979 0.627 1.0 F F24 1 0.836 0.122 0.731 1.0 F F25 1 0.336 0.878 0.769 1.0 F F26 1 0.164 0.878 0.269 1.0 F F27 1 0.664 0.122 0.231 1.0 F F28 1 0.871 0.538 0.758 1.0 F F29 1 0.371 0.462 0.742 1.0 F F30 1 0.129 0.462 0.242 1.0 F F31 1 0.629 0.538 0.258 1.0 [/CIF]

Sr5Ta4O15

P-3c1

trigonal

Sr5Ta4O15 crystallizes in the trigonal P-3c1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the third Sr site, Sr(3) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ta(2)O6 octahedra, and faces with six equivalent Ta(1)O6 octahedra. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TaO6 octahedra that share corners with three equivalent Ta(1)O6 octahedra, corners with three equivalent Ta(2)O6 octahedra, and faces with three equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 13-17°. In the second Ta site, Ta(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TaO6 octahedra that share corners with three equivalent Ta(1)O6 octahedra and a faceface with one Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), and one Ta(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(3), two equivalent Sr(1), one Ta(1), and one Ta(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Ta(1) atoms.

Sr5Ta4O15 crystallizes in the trigonal P-3c1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms. All Sr(1)-O(1) bond lengths are 2.56 Å. All Sr(1)-O(3) bond lengths are 3.03 Å. There are three shorter (2.61 Å) and three longer (3.11 Å) Sr(1)-O(2) bond lengths. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are three shorter (2.55 Å) and three longer (2.57 Å) Sr(2)-O(1) bond lengths. In the third Sr site, Sr(3) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ta(2)O6 octahedra, and faces with six equivalent Ta(1)O6 octahedra. All Sr(3)-O(2) bond lengths are 2.75 Å. There are three shorter (2.60 Å) and three longer (3.07 Å) Sr(3)-O(3) bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TaO6 octahedra that share corners with three equivalent Ta(1)O6 octahedra, corners with three equivalent Ta(2)O6 octahedra, and faces with three equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 13-17°. All Ta(1)-O(2) bond lengths are 1.95 Å. All Ta(1)-O(3) bond lengths are 2.04 Å. In the second Ta site, Ta(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TaO6 octahedra that share corners with three equivalent Ta(1)O6 octahedra and a faceface with one Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. All Ta(2)-O(1) bond lengths are 1.87 Å. All Ta(2)-O(2) bond lengths are 2.18 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), and one Ta(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(3), two equivalent Sr(1), one Ta(1), and one Ta(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Ta(1) atoms.

[CIF] data_Sr5Ta4O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.671 _cell_length_b 5.671 _cell_length_c 23.062 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr5Ta4O15 _chemical_formula_sum 'Sr10 Ta8 O30' _cell_volume 642.215 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.333 0.667 0.640 1.0 Sr Sr1 1 0.333 0.667 0.972 1.0 Sr Sr2 1 0.000 0.000 0.750 1.0 Sr Sr3 1 1.000 1.000 0.250 1.0 Sr Sr4 1 0.333 0.667 0.472 1.0 Sr Sr5 1 0.333 0.667 0.140 1.0 Sr Sr6 1 0.667 0.333 0.528 1.0 Sr Sr7 1 0.667 0.333 0.860 1.0 Sr Sr8 1 0.667 0.333 0.028 1.0 Sr Sr9 1 0.667 0.333 0.360 1.0 Ta Ta10 1 0.333 0.667 0.802 1.0 Ta Ta11 1 0.000 1.000 0.592 1.0 Ta Ta12 1 1.000 0.000 0.908 1.0 Ta Ta13 1 0.000 1.000 0.092 1.0 Ta Ta14 1 1.000 0.000 0.408 1.0 Ta Ta15 1 0.333 0.667 0.302 1.0 Ta Ta16 1 0.667 0.333 0.698 1.0 Ta Ta17 1 0.667 0.333 0.198 1.0 O O18 1 0.101 0.769 0.056 1.0 O O19 1 0.121 0.790 0.846 1.0 O O20 1 1.000 0.541 0.250 1.0 O O21 1 1.000 0.459 0.750 1.0 O O22 1 0.210 0.879 0.346 1.0 O O23 1 0.231 0.899 0.556 1.0 O O24 1 0.101 0.332 0.556 1.0 O O25 1 0.121 0.331 0.346 1.0 O O26 1 0.210 0.331 0.846 1.0 O O27 1 0.231 0.332 0.056 1.0 O O28 1 0.332 0.231 0.444 1.0 O O29 1 0.668 0.899 0.056 1.0 O O30 1 0.669 0.879 0.846 1.0 O O31 1 0.331 0.210 0.654 1.0 O O32 1 0.459 0.459 0.250 1.0 O O33 1 0.541 0.541 0.750 1.0 O O34 1 0.669 0.790 0.346 1.0 O O35 1 0.331 0.121 0.154 1.0 O O36 1 0.332 0.101 0.944 1.0 O O37 1 0.668 0.769 0.556 1.0 O O38 1 0.769 0.668 0.944 1.0 O O39 1 0.790 0.669 0.154 1.0 O O40 1 0.459 0.000 0.750 1.0 O O41 1 0.541 0.000 0.250 1.0 O O42 1 0.879 0.669 0.654 1.0 O O43 1 0.899 0.668 0.444 1.0 O O44 1 0.769 0.101 0.444 1.0 O O45 1 0.790 0.121 0.654 1.0 O O46 1 0.879 0.210 0.154 1.0 O O47 1 0.899 0.231 0.944 1.0 [/CIF]

Al2Ca

Fd-3m

cubic

Al2Ca is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Ca(1) is bonded in a 12-coordinate geometry to twelve equivalent Al(1) atoms. Al(1) is bonded to six equivalent Ca(1) and six equivalent Al(1) atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra.

Al2Ca is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Ca(1) is bonded in a 12-coordinate geometry to twelve equivalent Al(1) atoms. All Ca(1)-Al(1) bond lengths are 3.31 Å. Al(1) is bonded to six equivalent Ca(1) and six equivalent Al(1) atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. All Al(1)-Al(1) bond lengths are 2.82 Å.

[CIF] data_CaAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.649 _cell_length_b 5.649 _cell_length_c 5.649 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl2 _chemical_formula_sum 'Ca2 Al4' _cell_volume 127.495 _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 0.375 0.375 0.375 1.0 Ca Ca1 1 0.625 0.625 0.625 1.0 Al Al2 1 0.000 0.000 0.000 1.0 Al Al3 1 0.000 0.000 0.500 1.0 Al Al4 1 0.500 0.000 0.000 1.0 Al Al5 1 0.000 0.500 0.000 1.0 [/CIF]

Ca5Pb3

P6_3/mcm

hexagonal

Ca5Pb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to five equivalent Pb(1) atoms. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1) and five equivalent Ca(2) atoms.

Ca5Pb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. All Ca(1)-Pb(1) bond lengths are 3.40 Å. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to five equivalent Pb(1) atoms. There are a spread of Ca(2)-Pb(1) bond distances ranging from 3.23-3.62 Å. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1) and five equivalent Ca(2) atoms.

[CIF] data_Ca5Pb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.425 _cell_length_b 9.425 _cell_length_c 6.928 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5Pb3 _chemical_formula_sum 'Ca10 Pb6' _cell_volume 532.964 _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 Ca Ca0 1 0.667 0.333 0.500 1.0 Ca Ca1 1 0.333 0.667 0.500 1.0 Ca Ca2 1 0.333 0.667 0.000 1.0 Ca Ca3 1 0.667 0.333 0.000 1.0 Ca Ca4 1 0.728 0.728 0.250 1.0 Ca Ca5 1 0.272 0.000 0.250 1.0 Ca Ca6 1 0.000 0.272 0.250 1.0 Ca Ca7 1 0.272 0.272 0.750 1.0 Ca Ca8 1 0.728 0.000 0.750 1.0 Ca Ca9 1 0.000 0.728 0.750 1.0 Pb Pb10 1 0.385 0.385 0.250 1.0 Pb Pb11 1 0.615 0.000 0.250 1.0 Pb Pb12 1 0.000 0.615 0.250 1.0 Pb Pb13 1 0.615 0.615 0.750 1.0 Pb Pb14 1 0.385 0.000 0.750 1.0 Pb Pb15 1 0.000 0.385 0.750 1.0 [/CIF]

MnFe(PO4)2

Pmn2_1

orthorhombic

MnFe(PO4)2 crystallizes in the orthorhombic Pmn2_1 space group. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent Mn(1)O6 pentagonal pyramids, a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. Fe(1) is bonded to one O(4), one O(5), and four equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Mn(1)O6 pentagonal pyramids, and an edgeedge with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 36°. In the second P site, P(2) is bonded to one O(1), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, a cornercorner with one Mn(1)O6 pentagonal pyramid, and an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom.

MnFe(PO4)2 crystallizes in the orthorhombic Pmn2_1 space group. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent Mn(1)O6 pentagonal pyramids, a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The Mn(1)-O(1) bond length is 1.92 Å. The Mn(1)-O(2) bond length is 1.91 Å. There are two shorter (2.00 Å) and two longer (2.35 Å) Mn(1)-O(3) bond lengths. Fe(1) is bonded to one O(4), one O(5), and four equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. The Fe(1)-O(4) bond length is 1.92 Å. The Fe(1)-O(5) bond length is 1.94 Å. There are two shorter (2.11 Å) and two longer (2.17 Å) Fe(1)-O(6) bond lengths. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Mn(1)O6 pentagonal pyramids, and an edgeedge with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 36°. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.53 Å. Both P(1)-O(3) bond lengths are 1.56 Å. In the second P site, P(2) is bonded to one O(1), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, a cornercorner with one Mn(1)O6 pentagonal pyramid, and an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. The P(2)-O(1) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.52 Å. Both P(2)-O(6) bond lengths are 1.58 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom.

[CIF] data_MnFe(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.918 _cell_length_b 6.005 _cell_length_c 9.894 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnFe(PO4)2 _chemical_formula_sum 'Mn2 Fe2 P4 O16' _cell_volume 292.165 _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 Mn Mn0 1 0.565 0.000 0.535 1.0 Mn Mn1 1 0.065 0.500 0.465 1.0 Fe Fe2 1 0.969 0.000 0.024 1.0 Fe Fe3 1 0.469 0.500 0.976 1.0 P P4 1 0.579 0.500 0.649 1.0 P P5 1 0.079 0.000 0.351 1.0 P P6 1 0.919 0.500 0.153 1.0 P P7 1 0.419 0.000 0.847 1.0 O O8 1 0.348 0.000 0.696 1.0 O O9 1 0.268 0.500 0.629 1.0 O O10 1 0.721 0.700 0.578 1.0 O O11 1 0.721 0.300 0.578 1.0 O O12 1 0.221 0.200 0.422 1.0 O O13 1 0.221 0.800 0.422 1.0 O O14 1 0.768 0.000 0.371 1.0 O O15 1 0.848 0.500 0.304 1.0 O O16 1 0.138 0.000 0.199 1.0 O O17 1 0.226 0.500 0.131 1.0 O O18 1 0.774 0.700 0.078 1.0 O O19 1 0.774 0.300 0.078 1.0 O O20 1 0.274 0.200 0.922 1.0 O O21 1 0.274 0.800 0.922 1.0 O O22 1 0.726 0.000 0.869 1.0 O O23 1 0.638 0.500 0.801 1.0 [/CIF]

Mg9Sn5

R3

trigonal

Mg9Sn5 crystallizes in the trigonal R3 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Sn(4), one Sn(5), and two equivalent Sn(6) atoms to form a mixture of distorted corner and edge-sharing MgSn4 tetrahedra. In the second Mg site, Mg(2) is bonded to one Sn(3), one Sn(6), and two equivalent Sn(5) atoms to form a mixture of distorted corner and edge-sharing MgSn4 tetrahedra. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Sn(2), one Sn(4), one Sn(6), and two equivalent Sn(5) atoms. In the fourth Mg site, Mg(4) is bonded in a 5-coordinate geometry to one Sn(1), one Sn(3), one Sn(5), and two equivalent Sn(6) atoms. In the fifth Mg site, Mg(5) is bonded to one Sn(2), one Sn(5), and two equivalent Sn(6) atoms to form a mixture of distorted corner and edge-sharing MgSn4 tetrahedra. In the sixth Mg site, Mg(6) is bonded to one Sn(1), one Sn(6), and two equivalent Sn(5) atoms to form a mixture of distorted corner and edge-sharing MgSn4 tetrahedra. There are six inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 6-coordinate geometry to three equivalent Mg(4) and three equivalent Mg(6) atoms. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to three equivalent Mg(3) and three equivalent Mg(5) atoms. In the third Sn site, Sn(3) is bonded in a 6-coordinate geometry to three equivalent Mg(2) and three equivalent Mg(4) atoms. In the fourth Sn site, Sn(4) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Mg(3) atoms. In the fifth Sn site, Sn(5) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(4), one Mg(5), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(6) atoms. In the sixth Sn site, Sn(6) is bonded in a 9-coordinate geometry to one Mg(2), one Mg(3), one Mg(6), two equivalent Mg(1), two equivalent Mg(4), and two equivalent Mg(5) atoms.

Mg9Sn5 crystallizes in the trigonal R3 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Sn(4), one Sn(5), and two equivalent Sn(6) atoms to form a mixture of distorted corner and edge-sharing MgSn4 tetrahedra. The Mg(1)-Sn(4) bond length is 2.89 Å. The Mg(1)-Sn(5) bond length is 2.98 Å. There is one shorter (2.95 Å) and one longer (3.01 Å) Mg(1)-Sn(6) bond length. In the second Mg site, Mg(2) is bonded to one Sn(3), one Sn(6), and two equivalent Sn(5) atoms to form a mixture of distorted corner and edge-sharing MgSn4 tetrahedra. The Mg(2)-Sn(3) bond length is 2.89 Å. The Mg(2)-Sn(6) bond length is 2.98 Å. There is one shorter (2.95 Å) and one longer (3.00 Å) Mg(2)-Sn(5) bond length. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Sn(2), one Sn(4), one Sn(6), and two equivalent Sn(5) atoms. The Mg(3)-Sn(2) bond length is 3.09 Å. The Mg(3)-Sn(4) bond length is 3.06 Å. The Mg(3)-Sn(6) bond length is 3.01 Å. There is one shorter (3.08 Å) and one longer (3.09 Å) Mg(3)-Sn(5) bond length. In the fourth Mg site, Mg(4) is bonded in a 5-coordinate geometry to one Sn(1), one Sn(3), one Sn(5), and two equivalent Sn(6) atoms. The Mg(4)-Sn(1) bond length is 3.07 Å. The Mg(4)-Sn(3) bond length is 3.08 Å. The Mg(4)-Sn(5) bond length is 3.01 Å. There is one shorter (3.08 Å) and one longer (3.09 Å) Mg(4)-Sn(6) bond length. In the fifth Mg site, Mg(5) is bonded to one Sn(2), one Sn(5), and two equivalent Sn(6) atoms to form a mixture of distorted corner and edge-sharing MgSn4 tetrahedra. The Mg(5)-Sn(2) bond length is 2.89 Å. The Mg(5)-Sn(5) bond length is 2.98 Å. There is one shorter (2.96 Å) and one longer (3.02 Å) Mg(5)-Sn(6) bond length. In the sixth Mg site, Mg(6) is bonded to one Sn(1), one Sn(6), and two equivalent Sn(5) atoms to form a mixture of distorted corner and edge-sharing MgSn4 tetrahedra. The Mg(6)-Sn(1) bond length is 2.89 Å. The Mg(6)-Sn(6) bond length is 2.98 Å. There is one shorter (2.96 Å) and one longer (3.03 Å) Mg(6)-Sn(5) bond length. There are six inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 6-coordinate geometry to three equivalent Mg(4) and three equivalent Mg(6) atoms. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to three equivalent Mg(3) and three equivalent Mg(5) atoms. In the third Sn site, Sn(3) is bonded in a 6-coordinate geometry to three equivalent Mg(2) and three equivalent Mg(4) atoms. In the fourth Sn site, Sn(4) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Mg(3) atoms. In the fifth Sn site, Sn(5) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(4), one Mg(5), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(6) atoms. In the sixth Sn site, Sn(6) is bonded in a 9-coordinate geometry to one Mg(2), one Mg(3), one Mg(6), two equivalent Mg(1), two equivalent Mg(4), and two equivalent Mg(5) atoms.

[CIF] data_Mg9Sn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.888 _cell_length_b 8.888 _cell_length_c 8.888 _cell_angle_alpha 96.875 _cell_angle_beta 96.875 _cell_angle_gamma 96.875 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg9Sn5 _chemical_formula_sum 'Mg18 Sn10' _cell_volume 685.724 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.752 0.349 0.660 1.0 Mg Mg1 1 0.349 0.660 0.752 1.0 Mg Mg2 1 0.660 0.752 0.349 1.0 Mg Mg3 1 0.257 0.662 0.349 1.0 Mg Mg4 1 0.662 0.349 0.257 1.0 Mg Mg5 1 0.349 0.257 0.662 1.0 Mg Mg6 1 0.606 0.979 0.676 1.0 Mg Mg7 1 0.979 0.676 0.606 1.0 Mg Mg8 1 0.676 0.606 0.979 1.0 Mg Mg9 1 0.404 0.031 0.334 1.0 Mg Mg10 1 0.082 0.680 0.999 1.0 Mg Mg11 1 0.999 0.082 0.680 1.0 Mg Mg12 1 0.680 0.999 0.082 1.0 Mg Mg13 1 0.928 0.328 0.010 1.0 Mg Mg14 1 0.010 0.928 0.328 1.0 Mg Mg15 1 0.328 0.010 0.928 1.0 Mg Mg16 1 0.334 0.404 0.031 1.0 Mg Mg17 1 0.031 0.334 0.404 1.0 Sn Sn18 1 0.139 0.139 0.139 1.0 Sn Sn19 1 0.875 0.875 0.875 1.0 Sn Sn20 1 0.375 0.375 0.375 1.0 Sn Sn21 1 0.638 0.638 0.638 1.0 Sn Sn22 1 0.593 0.255 0.917 1.0 Sn Sn23 1 0.255 0.917 0.593 1.0 Sn Sn24 1 0.917 0.593 0.255 1.0 Sn Sn25 1 0.417 0.755 0.093 1.0 Sn Sn26 1 0.755 0.093 0.417 1.0 Sn Sn27 1 0.093 0.417 0.755 1.0 [/CIF]

Li2FeS2

Immm

orthorhombic

Li2FeS2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. Li(1) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. Fe(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. S(1) is bonded to four equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-33°.

Li2FeS2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. Li(1) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. There are two shorter (2.43 Å) and two longer (2.49 Å) Li(1)-S(1) bond lengths. Fe(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. All Fe(1)-S(1) bond lengths are 2.27 Å. S(1) is bonded to four equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-33°.

[CIF] data_Li2FeS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.225 _cell_length_b 6.225 _cell_length_c 6.225 _cell_angle_alpha 148.405 _cell_angle_beta 136.054 _cell_angle_gamma 55.126 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2FeS2 _chemical_formula_sum 'Li2 Fe1 S2' _cell_volume 87.147 _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 0.698 0.698 0.000 1.0 Li Li1 1 0.302 0.302 0.000 1.0 Fe Fe2 1 0.000 0.000 0.000 1.0 S S3 1 0.864 0.364 0.500 1.0 S S4 1 0.136 0.636 0.500 1.0 [/CIF]

Bi2Fe2Ga2O9

Pbam

orthorhombic

Bi2Fe2Ga2O9 crystallizes in the orthorhombic Pbam space group. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Ga(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Ga(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form GaO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and a cornercorner with one Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-60°. Bi(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Ga(1), and one Bi(1) atom. In the second O site, O(2) is bonded to two equivalent Fe(1) and two equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the third O site, O(3) is bonded in a linear geometry to two equivalent Ga(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one Ga(1) atom.

Bi2Fe2Ga2O9 crystallizes in the orthorhombic Pbam space group. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Ga(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Both Fe(1)-O(1) bond lengths are 1.99 Å. Both Fe(1)-O(2) bond lengths are 2.00 Å. Both Fe(1)-O(4) bond lengths are 1.94 Å. Ga(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form GaO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and a cornercorner with one Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-60°. The Ga(1)-O(3) bond length is 1.83 Å. The Ga(1)-O(4) bond length is 1.87 Å. Both Ga(1)-O(1) bond lengths are 1.89 Å. Bi(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Bi(1)-O(1) bond lengths are 2.19 Å. There is one shorter (2.21 Å) and one longer (2.45 Å) Bi(1)-O(2) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Ga(1), and one Bi(1) atom. In the second O site, O(2) is bonded to two equivalent Fe(1) and two equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the third O site, O(3) is bonded in a linear geometry to two equivalent Ga(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one Ga(1) atom.

[CIF] data_Ga2Fe2Bi2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.975 _cell_length_b 7.951 _cell_length_c 8.329 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2Fe2Bi2O9 _chemical_formula_sum 'Ga4 Fe4 Bi4 O18' _cell_volume 395.709 _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 Ga Ga0 1 0.500 0.650 0.833 1.0 Ga Ga1 1 0.500 0.850 0.333 1.0 Ga Ga2 1 0.500 0.150 0.667 1.0 Ga Ga3 1 0.500 0.350 0.167 1.0 Fe Fe4 1 0.745 0.500 0.500 1.0 Fe Fe5 1 0.255 0.000 0.000 1.0 Fe Fe6 1 0.745 0.000 0.000 1.0 Fe Fe7 1 0.255 0.500 0.500 1.0 Bi Bi8 1 0.000 0.669 0.167 1.0 Bi Bi9 1 0.000 0.331 0.833 1.0 Bi Bi10 1 0.000 0.169 0.333 1.0 Bi Bi11 1 0.000 0.831 0.667 1.0 O O12 1 0.242 0.629 0.704 1.0 O O13 1 0.758 0.371 0.296 1.0 O O14 1 0.242 0.129 0.796 1.0 O O15 1 0.000 0.354 0.568 1.0 O O16 1 0.000 0.646 0.432 1.0 O O17 1 0.758 0.129 0.796 1.0 O O18 1 0.242 0.371 0.296 1.0 O O19 1 0.500 0.000 0.500 1.0 O O20 1 0.758 0.871 0.204 1.0 O O21 1 0.000 0.854 0.932 1.0 O O22 1 0.500 0.371 0.591 1.0 O O23 1 0.500 0.871 0.909 1.0 O O24 1 0.000 0.146 0.068 1.0 O O25 1 0.500 0.129 0.091 1.0 O O26 1 0.500 0.500 0.000 1.0 O O27 1 0.500 0.629 0.409 1.0 O O28 1 0.758 0.629 0.704 1.0 O O29 1 0.242 0.871 0.204 1.0 [/CIF]

MgTi2

Cmcm

orthorhombic

MgTi2 is Magnesium-derived structured and crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded to four equivalent Mg(1), two equivalent Ti(2), and six equivalent Ti(1) atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with seven equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with eleven equivalent Ti(2)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg2Ti10 cuboctahedra, faces with six equivalent Ti(1)Mg6Ti6 cuboctahedra, and faces with ten equivalent Mg(1)Mg4Ti8 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with three equivalent Ti(2)Mg2Ti10 cuboctahedra, edges with seven equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with six equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with six equivalent Ti(1)Mg6Ti6 cuboctahedra, and faces with eight equivalent Ti(2)Mg2Ti10 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Mg(1), four equivalent Ti(1), and six equivalent Ti(2) atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with three equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(2)Mg2Ti10 cuboctahedra, edges with eleven equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with eight equivalent Ti(2)Mg2Ti10 cuboctahedra, and faces with eight equivalent Ti(1)Mg6Ti6 cuboctahedra.

MgTi2 is Magnesium-derived structured and crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded to four equivalent Mg(1), two equivalent Ti(2), and six equivalent Ti(1) atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with seven equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with eleven equivalent Ti(2)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg2Ti10 cuboctahedra, faces with six equivalent Ti(1)Mg6Ti6 cuboctahedra, and faces with ten equivalent Mg(1)Mg4Ti8 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.96 Å) Mg(1)-Mg(1) bond lengths. Both Mg(1)-Ti(2) bond lengths are 3.10 Å. There are four shorter (3.07 Å) and two longer (3.21 Å) Mg(1)-Ti(1) bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with three equivalent Ti(2)Mg2Ti10 cuboctahedra, edges with seven equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with six equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with six equivalent Ti(1)Mg6Ti6 cuboctahedra, and faces with eight equivalent Ti(2)Mg2Ti10 cuboctahedra. Both Ti(1)-Ti(1) bond lengths are 2.91 Å. There are two shorter (2.77 Å) and two longer (2.89 Å) Ti(1)-Ti(2) bond lengths. In the second Ti site, Ti(2) is bonded to two equivalent Mg(1), four equivalent Ti(1), and six equivalent Ti(2) atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with three equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(2)Mg2Ti10 cuboctahedra, edges with eleven equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with eight equivalent Ti(2)Mg2Ti10 cuboctahedra, and faces with eight equivalent Ti(1)Mg6Ti6 cuboctahedra. There are two shorter (2.91 Å) and four longer (2.94 Å) Ti(2)-Ti(2) bond lengths.

[CIF] data_MgTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.089 _cell_length_b 8.089 _cell_length_c 4.872 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 159.288 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi2 _chemical_formula_sum 'Mg2 Ti4' _cell_volume 112.752 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.447 0.553 0.250 1.0 Mg Mg1 1 0.553 0.447 0.750 1.0 Ti Ti2 1 0.127 0.873 0.250 1.0 Ti Ti3 1 0.775 0.225 0.250 1.0 Ti Ti4 1 0.225 0.775 0.750 1.0 Ti Ti5 1 0.873 0.127 0.750 1.0 [/CIF]

RbTbO3

Pm-3m

cubic

RbTbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Rb(1) is bonded to twelve equivalent O(1) atoms to form RbO12 cuboctahedra that share corners with twelve equivalent Rb(1)O12 cuboctahedra, faces with six equivalent Rb(1)O12 cuboctahedra, and faces with eight equivalent Tb(1)O6 octahedra. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Tb(1)O6 octahedra and faces with eight equivalent Rb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Tb(1) atoms.

RbTbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Rb(1) is bonded to twelve equivalent O(1) atoms to form RbO12 cuboctahedra that share corners with twelve equivalent Rb(1)O12 cuboctahedra, faces with six equivalent Rb(1)O12 cuboctahedra, and faces with eight equivalent Tb(1)O6 octahedra. All Rb(1)-O(1) bond lengths are 3.21 Å. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Tb(1)O6 octahedra and faces with eight equivalent Rb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Tb(1)-O(1) bond lengths are 2.27 Å. O(1) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Tb(1) atoms.

[CIF] data_RbTbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.535 _cell_length_b 4.535 _cell_length_c 4.535 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbTbO3 _chemical_formula_sum 'Rb1 Tb1 O3' _cell_volume 93.270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.000 0.000 0.000 1.0 Tb Tb1 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]

Na3Li6Mn5O9

P1

triclinic

Na3Li6Mn5O9 crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NaO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, a cornercorner with one Mn(3)O4 tetrahedra, a cornercorner with one Mn(4)O4 tetrahedra, a cornercorner with one Mn(5)O4 tetrahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(1)O4 tetrahedra, an edgeedge with one Mn(2)O4 tetrahedra, an edgeedge with one Mn(3)O4 tetrahedra, an edgeedge with one Mn(4)O4 tetrahedra, and an edgeedge with one Mn(5)O4 tetrahedra. In the second Na site, Na(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NaO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, a cornercorner with one Mn(3)O4 tetrahedra, a cornercorner with one Mn(4)O4 tetrahedra, a cornercorner with one Mn(5)O4 tetrahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(1)O4 tetrahedra, an edgeedge with one Mn(2)O4 tetrahedra, an edgeedge with one Mn(3)O4 tetrahedra, an edgeedge with one Mn(4)O4 tetrahedra, and an edgeedge with one Mn(5)O4 tetrahedra. In the third Na site, Na(3) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NaO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, a cornercorner with one Mn(3)O4 tetrahedra, a cornercorner with one Mn(4)O4 tetrahedra, a cornercorner with one Mn(5)O4 tetrahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(1)O4 tetrahedra, an edgeedge with one Mn(2)O4 tetrahedra, an edgeedge with one Mn(3)O4 tetrahedra, an edgeedge with one Mn(4)O4 tetrahedra, and an edgeedge with one Mn(5)O4 tetrahedra. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, a cornercorner with one Mn(5)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(3)O4 tetrahedra, and an edgeedge with one Mn(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, a cornercorner with one Mn(5)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(3)O4 tetrahedra, and an edgeedge with one Mn(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Mn(5)O4 tetrahedra, corners with three equivalent Mn(3)O4 tetrahedra, corners with three equivalent Mn(4)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, an edgeedge with one Na(3)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-29°. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(9) atom. In the fifth Li site, Li(5) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(9) atom. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(9) atom. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form distorted MnO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mn(3)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Mn(5)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, and an edgeedge with one Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-22°. In the second Mn site, Mn(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form distorted MnO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mn(4)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(5)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, and an edgeedge with one Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted MnO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Mn(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Mn(4)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, an edgeedge with one Na(3)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-30°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted MnO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Mn(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Mn(3)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, an edgeedge with one Na(3)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-30°. In the fifth Mn site, Mn(5) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form distorted MnO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, and an edgeedge with one Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Li(6), one Mn(1), and one Mn(3) atom to form distorted OLi5Mn2 pentagonal bipyramids that share a cornercorner with one O(4)Na3LiMn2 octahedra, a cornercorner with one O(7)Na3Mn3 octahedra, a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(9)Li6Mn pentagonal bipyramid, edges with two equivalent O(2)Li5Mn2 pentagonal bipyramids, and edges with two equivalent O(9)Li6Mn pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 60-76°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Li(6), one Mn(2), and one Mn(4) atom to form distorted OLi5Mn2 pentagonal bipyramids that share a cornercorner with one O(4)Na3LiMn2 octahedra, a cornercorner with one O(7)Na3Mn3 octahedra, a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(9)Li6Mn pentagonal bipyramid, edges with two equivalent O(1)Li5Mn2 pentagonal bipyramids, and edges with two equivalent O(9)Li6Mn pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 61-62°. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(1), one Li(3), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded to one Na(1), one Na(2), one Na(3), one Li(3), one Mn(3), and one Mn(4) atom to form distorted ONa3LiMn2 octahedra that share a cornercorner with one O(7)Na3Mn3 octahedra, a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(9)Li6Mn pentagonal bipyramid, and an edgeedge with one O(7)Na3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O(5) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(2), one Li(3), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mn(1), one Mn(2), and one Mn(5) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Na(3), one Mn(1), one Mn(2), and one Mn(5) atom to form distorted ONa3Mn3 octahedra that share a cornercorner with one O(4)Na3LiMn2 octahedra, a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(9)Li6Mn pentagonal bipyramid, and an edgeedge with one O(4)Na3LiMn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mn(1), one Mn(2), and one Mn(5) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Mn(5) atom to form distorted OLi6Mn pentagonal bipyramids that share a cornercorner with one O(4)Na3LiMn2 octahedra, a cornercorner with one O(7)Na3Mn3 octahedra, a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid, edges with two equivalent O(1)Li5Mn2 pentagonal bipyramids, and edges with two equivalent O(2)Li5Mn2 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 62-63°.

Na3Li6Mn5O9 crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NaO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, a cornercorner with one Mn(3)O4 tetrahedra, a cornercorner with one Mn(4)O4 tetrahedra, a cornercorner with one Mn(5)O4 tetrahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(1)O4 tetrahedra, an edgeedge with one Mn(2)O4 tetrahedra, an edgeedge with one Mn(3)O4 tetrahedra, an edgeedge with one Mn(4)O4 tetrahedra, and an edgeedge with one Mn(5)O4 tetrahedra. The Na(1)-O(3) bond length is 2.74 Å. The Na(1)-O(4) 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 2.49 Å. The Na(1)-O(7) bond length is 2.50 Å. The Na(1)-O(8) bond length is 2.47 Å. In the second Na site, Na(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NaO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, a cornercorner with one Mn(3)O4 tetrahedra, a cornercorner with one Mn(4)O4 tetrahedra, a cornercorner with one Mn(5)O4 tetrahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(1)O4 tetrahedra, an edgeedge with one Mn(2)O4 tetrahedra, an edgeedge with one Mn(3)O4 tetrahedra, an edgeedge with one Mn(4)O4 tetrahedra, and an edgeedge with one Mn(5)O4 tetrahedra. The Na(2)-O(3) bond length is 2.66 Å. The Na(2)-O(4) bond length is 2.46 Å. The Na(2)-O(5) bond length is 2.74 Å. The Na(2)-O(6) bond length is 2.53 Å. The Na(2)-O(7) bond length is 2.47 Å. The Na(2)-O(8) bond length is 2.46 Å. In the third Na site, Na(3) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NaO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, a cornercorner with one Mn(3)O4 tetrahedra, a cornercorner with one Mn(4)O4 tetrahedra, a cornercorner with one Mn(5)O4 tetrahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(1)O4 tetrahedra, an edgeedge with one Mn(2)O4 tetrahedra, an edgeedge with one Mn(3)O4 tetrahedra, an edgeedge with one Mn(4)O4 tetrahedra, and an edgeedge with one Mn(5)O4 tetrahedra. The Na(3)-O(3) bond length is 2.57 Å. The Na(3)-O(4) bond length is 2.54 Å. The Na(3)-O(5) bond length is 2.59 Å. The Na(3)-O(6) bond length is 2.67 Å. The Na(3)-O(7) bond length is 2.62 Å. The Na(3)-O(8) bond length is 2.63 Å. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, a cornercorner with one Mn(5)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(3)O4 tetrahedra, and an edgeedge with one Mn(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.09 Å. The Li(1)-O(9) bond length is 1.90 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, a cornercorner with one Mn(5)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(3)O4 tetrahedra, and an edgeedge with one Mn(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. The Li(2)-O(1) bond length is 1.99 Å. The Li(2)-O(2) bond length is 1.97 Å. The Li(2)-O(5) bond length is 2.09 Å. The Li(2)-O(9) bond length is 1.90 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Mn(5)O4 tetrahedra, corners with three equivalent Mn(3)O4 tetrahedra, corners with three equivalent Mn(4)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, an edgeedge with one Na(3)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-29°. The Li(3)-O(3) bond length is 2.01 Å. The Li(3)-O(4) bond length is 2.00 Å. The Li(3)-O(5) bond length is 2.01 Å. The Li(3)-O(9) bond length is 2.29 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(9) atom. The Li(4)-O(1) bond length is 2.00 Å. The Li(4)-O(2) bond length is 2.09 Å. The Li(4)-O(9) bond length is 1.97 Å. In the fifth Li site, Li(5) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(9) atom. The Li(5)-O(1) bond length is 2.01 Å. The Li(5)-O(2) bond length is 2.01 Å. The Li(5)-O(9) bond length is 2.06 Å. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(9) atom. The Li(6)-O(1) bond length is 2.12 Å. The Li(6)-O(2) bond length is 1.98 Å. The Li(6)-O(9) bond length is 1.96 Å. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form distorted MnO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mn(3)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Mn(5)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, and an edgeedge with one Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-22°. The Mn(1)-O(1) bond length is 2.27 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(8) bond length is 2.11 Å. In the second Mn site, Mn(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form distorted MnO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mn(4)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(5)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, and an edgeedge with one Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. The Mn(2)-O(2) bond length is 2.28 Å. The Mn(2)-O(6) bond length is 2.13 Å. The Mn(2)-O(7) bond length is 2.10 Å. The Mn(2)-O(8) bond length is 2.11 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted MnO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Mn(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Mn(4)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, an edgeedge with one Na(3)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-30°. The Mn(3)-O(1) bond length is 2.19 Å. The Mn(3)-O(3) bond length is 2.08 Å. The Mn(3)-O(4) bond length is 2.04 Å. The Mn(3)-O(5) bond length is 2.08 Å. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted MnO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Mn(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Mn(3)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, an edgeedge with one Na(3)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-30°. The Mn(4)-O(2) bond length is 2.19 Å. The Mn(4)-O(3) bond length is 2.08 Å. The Mn(4)-O(4) bond length is 2.05 Å. The Mn(4)-O(5) bond length is 2.08 Å. In the fifth Mn site, Mn(5) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form distorted MnO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Na(3)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, and an edgeedge with one Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. The Mn(5)-O(6) bond length is 2.12 Å. The Mn(5)-O(7) bond length is 2.12 Å. The Mn(5)-O(8) bond length is 2.17 Å. The Mn(5)-O(9) bond length is 2.19 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Li(6), one Mn(1), and one Mn(3) atom to form distorted OLi5Mn2 pentagonal bipyramids that share a cornercorner with one O(4)Na3LiMn2 octahedra, a cornercorner with one O(7)Na3Mn3 octahedra, a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(9)Li6Mn pentagonal bipyramid, edges with two equivalent O(2)Li5Mn2 pentagonal bipyramids, and edges with two equivalent O(9)Li6Mn pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 60-76°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Li(6), one Mn(2), and one Mn(4) atom to form distorted OLi5Mn2 pentagonal bipyramids that share a cornercorner with one O(4)Na3LiMn2 octahedra, a cornercorner with one O(7)Na3Mn3 octahedra, a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(9)Li6Mn pentagonal bipyramid, edges with two equivalent O(1)Li5Mn2 pentagonal bipyramids, and edges with two equivalent O(9)Li6Mn pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 61-62°. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(1), one Li(3), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded to one Na(1), one Na(2), one Na(3), one Li(3), one Mn(3), and one Mn(4) atom to form distorted ONa3LiMn2 octahedra that share a cornercorner with one O(7)Na3Mn3 octahedra, a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(9)Li6Mn pentagonal bipyramid, and an edgeedge with one O(7)Na3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O(5) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(2), one Li(3), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mn(1), one Mn(2), and one Mn(5) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Na(3), one Mn(1), one Mn(2), and one Mn(5) atom to form distorted ONa3Mn3 octahedra that share a cornercorner with one O(4)Na3LiMn2 octahedra, a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(9)Li6Mn pentagonal bipyramid, and an edgeedge with one O(4)Na3LiMn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mn(1), one Mn(2), and one Mn(5) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Mn(5) atom to form distorted OLi6Mn pentagonal bipyramids that share a cornercorner with one O(4)Na3LiMn2 octahedra, a cornercorner with one O(7)Na3Mn3 octahedra, a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid, a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid, edges with two equivalent O(1)Li5Mn2 pentagonal bipyramids, and edges with two equivalent O(2)Li5Mn2 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 62-63°.

[CIF] data_Na3Li6Mn5O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.882 _cell_length_b 5.894 _cell_length_c 9.276 _cell_angle_alpha 96.038 _cell_angle_beta 96.145 _cell_angle_gamma 119.792 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Li6Mn5O9 _chemical_formula_sum 'Na3 Li6 Mn5 O9' _cell_volume 272.771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.163 0.840 0.495 1.0 Na Na1 1 0.837 0.162 0.496 1.0 Na Na2 1 0.481 0.484 0.487 1.0 Li Li3 1 0.014 0.339 0.065 1.0 Li Li4 1 0.335 0.018 0.065 1.0 Li Li5 1 0.068 0.071 0.247 1.0 Li Li6 1 0.648 0.930 0.974 1.0 Li Li7 1 0.361 0.364 0.964 1.0 Li Li8 1 0.920 0.655 0.981 1.0 Mn Mn9 1 0.264 0.584 0.755 1.0 Mn Mn10 1 0.585 0.272 0.756 1.0 Mn Mn11 1 0.425 0.747 0.241 1.0 Mn Mn12 1 0.745 0.425 0.244 1.0 Mn Mn13 1 0.890 0.889 0.758 1.0 O O14 1 0.286 0.661 0.003 1.0 O O15 1 0.657 0.290 0.004 1.0 O O16 1 0.098 0.426 0.295 1.0 O O17 1 0.778 0.780 0.324 1.0 O O18 1 0.422 0.097 0.295 1.0 O O19 1 0.549 0.902 0.671 1.0 O O20 1 0.896 0.549 0.663 1.0 O O21 1 0.204 0.207 0.674 1.0 O O22 1 0.026 0.030 0.996 1.0 [/CIF]

Na8MgV2O8

P1

triclinic

Na8MgV2O8 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form distorted NaO5 square pyramids that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, an edgeedge with one V(2)O4 tetrahedra, edges with two equivalent Na(4)O5 trigonal bipyramids, and an edgeedge with one Na(5)O4 trigonal pyramid. In the second Na site, Na(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. In the fourth Na site, Na(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted NaO5 trigonal bipyramids that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one Na(5)O4 trigonal pyramid, edges with two equivalent Na(1)O5 square pyramids, an edgeedge with one V(1)O4 tetrahedra, an edgeedge with one V(2)O4 tetrahedra, and an edgeedge with one Na(5)O4 trigonal pyramid. In the fifth Na site, Na(5) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form distorted NaO4 trigonal pyramids that share a cornercorner with one V(2)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, a cornercorner with one Na(4)O5 trigonal bipyramid, an edgeedge with one Na(1)O5 square pyramid, an edgeedge with one Mg(1)O4 tetrahedra, and an edgeedge with one Na(4)O5 trigonal bipyramid. In the sixth Na site, Na(6) is bonded in a 4-coordinate geometry to one O(5), one O(6), one O(7), and one O(8) atom. In the seventh Na site, Na(7) is bonded in a 4-coordinate geometry to one O(2), one O(6), one O(7), and one O(8) atom. In the eighth Na site, Na(8) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(6), and one O(7) atom. Mg(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form distorted MgO4 tetrahedra that share a cornercorner with one Na(1)O5 square pyramid, corners with two equivalent V(1)O4 tetrahedra, a cornercorner with one Na(4)O5 trigonal bipyramid, an edgeedge with one V(2)O4 tetrahedra, and an edgeedge with one Na(5)O4 trigonal pyramid. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Na(1)O5 square pyramids, corners with two equivalent Mg(1)O4 tetrahedra, a cornercorner with one Na(4)O5 trigonal bipyramid, corners with three equivalent Na(5)O4 trigonal pyramids, and an edgeedge with one Na(4)O5 trigonal bipyramid. In the second V site, V(2) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form VO4 tetrahedra that share a cornercorner with one Na(1)O5 square pyramid, a cornercorner with one Na(5)O4 trigonal pyramid, an edgeedge with one Na(1)O5 square pyramid, an edgeedge with one Mg(1)O4 tetrahedra, and an edgeedge with one Na(4)O5 trigonal bipyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Na(8), and one V(2) atom to form edge-sharing ONa5V octahedra. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Na(7), one Na(8), and one V(2) atom. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Na(5), and one V(1) atom to form a mixture of distorted corner and edge-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles range from 13-23°. In the fourth O site, O(4) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Na(5), and one V(1) atom to form a mixture of distorted corner and edge-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles range from 13-23°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Na(3), one Na(4), one Na(5), one Na(6), one Mg(1), and one V(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(6), one Na(7), one Na(8), one Mg(1), and one V(1) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Na(1), one Na(6), one Na(7), one Na(8), one Mg(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(5), one Na(6), one Na(7), one Mg(1), and one V(2) atom.

Na8MgV2O8 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form distorted NaO5 square pyramids that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, an edgeedge with one V(2)O4 tetrahedra, edges with two equivalent Na(4)O5 trigonal bipyramids, and an edgeedge with one Na(5)O4 trigonal pyramid. The Na(1)-O(1) bond length is 2.47 Å. The Na(1)-O(2) bond length is 2.57 Å. The Na(1)-O(3) bond length is 2.58 Å. The Na(1)-O(4) bond length is 2.49 Å. The Na(1)-O(7) bond length is 2.48 Å. In the second Na site, Na(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Na(2)-O(1) bond length is 2.34 Å. The Na(2)-O(2) bond length is 2.41 Å. The Na(2)-O(3) bond length is 2.35 Å. The Na(2)-O(4) bond length is 2.37 Å. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Na(3)-O(1) bond length is 2.35 Å. The Na(3)-O(2) bond length is 2.83 Å. The Na(3)-O(3) bond length is 2.37 Å. The Na(3)-O(4) bond length is 2.34 Å. The Na(3)-O(5) bond length is 2.85 Å. In the fourth Na site, Na(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted NaO5 trigonal bipyramids that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one Na(5)O4 trigonal pyramid, edges with two equivalent Na(1)O5 square pyramids, an edgeedge with one V(1)O4 tetrahedra, an edgeedge with one V(2)O4 tetrahedra, and an edgeedge with one Na(5)O4 trigonal pyramid. The Na(4)-O(1) bond length is 2.36 Å. The Na(4)-O(2) bond length is 2.69 Å. The Na(4)-O(3) bond length is 2.49 Å. The Na(4)-O(4) bond length is 2.42 Å. The Na(4)-O(5) bond length is 2.39 Å. In the fifth Na site, Na(5) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form distorted NaO4 trigonal pyramids that share a cornercorner with one V(2)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, a cornercorner with one Na(4)O5 trigonal bipyramid, an edgeedge with one Na(1)O5 square pyramid, an edgeedge with one Mg(1)O4 tetrahedra, and an edgeedge with one Na(4)O5 trigonal bipyramid. The Na(5)-O(3) bond length is 2.20 Å. The Na(5)-O(4) bond length is 2.25 Å. The Na(5)-O(5) bond length is 2.49 Å. The Na(5)-O(8) bond length is 2.40 Å. In the sixth Na site, Na(6) is bonded in a 4-coordinate geometry to one O(5), one O(6), one O(7), and one O(8) atom. The Na(6)-O(5) bond length is 2.48 Å. The Na(6)-O(6) bond length is 2.48 Å. The Na(6)-O(7) bond length is 2.82 Å. The Na(6)-O(8) bond length is 2.34 Å. In the seventh Na site, Na(7) is bonded in a 4-coordinate geometry to one O(2), one O(6), one O(7), and one O(8) atom. The Na(7)-O(2) bond length is 2.57 Å. The Na(7)-O(6) bond length is 2.45 Å. The Na(7)-O(7) bond length is 2.28 Å. The Na(7)-O(8) bond length is 2.24 Å. In the eighth Na site, Na(8) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(6), and one O(7) atom. The Na(8)-O(1) bond length is 2.25 Å. The Na(8)-O(2) bond length is 2.37 Å. The Na(8)-O(6) bond length is 2.57 Å. The Na(8)-O(7) bond length is 2.41 Å. Mg(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form distorted MgO4 tetrahedra that share a cornercorner with one Na(1)O5 square pyramid, corners with two equivalent V(1)O4 tetrahedra, a cornercorner with one Na(4)O5 trigonal bipyramid, an edgeedge with one V(2)O4 tetrahedra, and an edgeedge with one Na(5)O4 trigonal pyramid. The Mg(1)-O(5) bond length is 1.99 Å. The Mg(1)-O(6) bond length is 2.02 Å. The Mg(1)-O(7) bond length is 2.04 Å. The Mg(1)-O(8) bond length is 2.00 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Na(1)O5 square pyramids, corners with two equivalent Mg(1)O4 tetrahedra, a cornercorner with one Na(4)O5 trigonal bipyramid, corners with three equivalent Na(5)O4 trigonal pyramids, and an edgeedge with one Na(4)O5 trigonal bipyramid. The V(1)-O(3) bond length is 1.92 Å. The V(1)-O(4) bond length is 1.93 Å. The V(1)-O(5) bond length is 1.98 Å. The V(1)-O(6) bond length is 2.00 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form VO4 tetrahedra that share a cornercorner with one Na(1)O5 square pyramid, a cornercorner with one Na(5)O4 trigonal pyramid, an edgeedge with one Na(1)O5 square pyramid, an edgeedge with one Mg(1)O4 tetrahedra, and an edgeedge with one Na(4)O5 trigonal bipyramid. The V(2)-O(1) bond length is 1.88 Å. The V(2)-O(2) bond length is 1.91 Å. The V(2)-O(7) bond length is 1.98 Å. The V(2)-O(8) bond length is 2.02 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Na(8), and one V(2) atom to form edge-sharing ONa5V octahedra. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Na(7), one Na(8), and one V(2) atom. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Na(5), and one V(1) atom to form a mixture of distorted corner and edge-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles range from 13-23°. In the fourth O site, O(4) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Na(5), and one V(1) atom to form a mixture of distorted corner and edge-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles range from 13-23°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Na(3), one Na(4), one Na(5), one Na(6), one Mg(1), and one V(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(6), one Na(7), one Na(8), one Mg(1), and one V(1) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Na(1), one Na(6), one Na(7), one Na(8), one Mg(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(5), one Na(6), one Na(7), one Mg(1), and one V(2) atom.

[CIF] data_Na8MgV2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.269 _cell_length_b 5.637 _cell_length_c 5.992 _cell_angle_alpha 70.874 _cell_angle_beta 110.499 _cell_angle_gamma 98.642 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na8MgV2O8 _chemical_formula_sum 'Na8 Mg1 V2 O8' _cell_volume 276.807 _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 0.172 0.022 0.641 1.0 Na Na1 1 0.168 0.517 0.152 1.0 Na Na2 1 0.321 0.535 0.725 1.0 Na Na3 1 0.341 0.034 0.247 1.0 Na Na4 1 0.518 0.015 0.821 1.0 Na Na5 1 0.731 0.517 0.923 1.0 Na Na6 1 0.806 0.861 0.287 1.0 Na Na7 1 0.964 0.520 0.604 1.0 Mg Mg8 1 0.721 0.086 0.571 1.0 V V9 1 0.505 0.566 0.346 1.0 V V10 1 0.998 0.009 0.980 1.0 O O11 1 0.145 0.261 0.902 1.0 O O12 1 0.079 0.788 0.309 1.0 O O13 1 0.374 0.751 0.026 1.0 O O14 1 0.375 0.312 0.497 1.0 O O15 1 0.562 0.808 0.542 1.0 O O16 1 0.689 0.436 0.329 1.0 O O17 1 0.914 0.888 0.684 1.0 O O18 1 0.787 0.132 0.910 1.0 [/CIF]

CaMg14Ni

P-6m2

hexagonal

CaMg14Ni crystallizes in the hexagonal P-6m2 space group. Ca(1) is bonded to six Mg(1,1) and six equivalent Mg(3) atoms to form CaMg12 cuboctahedra that share corners with six equivalent Ca(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Ni2 cuboctahedra; edges with six Mg(1,1)Ca2Mg10 cuboctahedra; faces with two equivalent Ni(1)Mg12 cuboctahedra; faces with six Mg(1,1)Ca2Mg10 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ca(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Ca2Mg10 cuboctahedra; corners with eight equivalent Mg(2)Mg10Ni2 cuboctahedra; edges with two equivalent Ca(1)Mg12 cuboctahedra; edges with four Mg(1,1)Ca2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; and faces with four Mg(1,1)Ca2Mg10 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent Ca(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Ni2 cuboctahedra; corners with eight Mg(1,1)Ca2Mg10 cuboctahedra; edges with two equivalent Ni(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ni2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Ca2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ni(1)Mg12 cuboctahedra; and faces with four equivalent Mg(2)Mg10Ni2 cuboctahedra. In the third Mg site, Mg(1) is bonded to two equivalent Ca(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Ca2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with two equivalent Ca(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ca2Mg10 cuboctahedra. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ca(1); two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four equivalent Mg(3); and one Ni(1) atom. In the fifth Mg site, Mg(4) is bonded to three Mg(1,1); three equivalent Mg(2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; edges with six Mg(1,1)Ca2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Ca(1)Mg12 cuboctahedra; faces with three Mg(1,1)Ca2Mg10 cuboctahedra; faces with three equivalent Mg(2)Mg10Ni2 cuboctahedra; and faces with three equivalent Ni(1)Mg12 cuboctahedra. Ni(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form NiMg12 cuboctahedra that share corners with six equivalent Ni(1)Mg12 cuboctahedra; corners with twelve Mg(1,1)Ca2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Ni2 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Ni2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra.

CaMg14Ni crystallizes in the hexagonal P-6m2 space group. Ca(1) is bonded to six Mg(1,1) and six equivalent Mg(3) atoms to form CaMg12 cuboctahedra that share corners with six equivalent Ca(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Ni2 cuboctahedra; edges with six Mg(1,1)Ca2Mg10 cuboctahedra; faces with two equivalent Ni(1)Mg12 cuboctahedra; faces with six Mg(1,1)Ca2Mg10 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. All Ca(1)-Mg(1,1) bond lengths are 3.16 Å. All Ca(1)-Mg(3) bond lengths are 3.26 Å. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ca(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Ca2Mg10 cuboctahedra; corners with eight equivalent Mg(2)Mg10Ni2 cuboctahedra; edges with two equivalent Ca(1)Mg12 cuboctahedra; edges with four Mg(1,1)Ca2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; and faces with four Mg(1,1)Ca2Mg10 cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.07 Å. There are two shorter (3.07 Å) and two longer (3.26 Å) Mg(1)-Mg(1,1) bond lengths. All Mg(1)-Mg(3) bond lengths are 3.29 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent Ca(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Ni2 cuboctahedra; corners with eight Mg(1,1)Ca2Mg10 cuboctahedra; edges with two equivalent Ni(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ni2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Ca2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ni(1)Mg12 cuboctahedra; and faces with four equivalent Mg(2)Mg10Ni2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.17 Å. There are two shorter (3.09 Å) and two longer (3.24 Å) Mg(2)-Mg(2) bond lengths. All Mg(2)-Mg(3) bond lengths are 2.97 Å. Both Mg(2)-Ni(1) bond lengths are 3.16 Å. In the third Mg site, Mg(1) is bonded to two equivalent Ca(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Ca2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with two equivalent Ca(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ca2Mg10 cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.07 Å. All Mg(1)-Mg(3) bond lengths are 3.29 Å. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ca(1); two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four equivalent Mg(3); and one Ni(1) atom. Both Mg(3)-Mg(4) bond lengths are 3.18 Å. There are two shorter (3.07 Å) and two longer (3.25 Å) Mg(3)-Mg(3) bond lengths. The Mg(3)-Ni(1) bond length is 2.91 Å. In the fifth Mg site, Mg(4) is bonded to three Mg(1,1); three equivalent Mg(2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; edges with six Mg(1,1)Ca2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Ca(1)Mg12 cuboctahedra; faces with three Mg(1,1)Ca2Mg10 cuboctahedra; faces with three equivalent Mg(2)Mg10Ni2 cuboctahedra; and faces with three equivalent Ni(1)Mg12 cuboctahedra. Ni(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form NiMg12 cuboctahedra that share corners with six equivalent Ni(1)Mg12 cuboctahedra; corners with twelve Mg(1,1)Ca2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Ni2 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Ni2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra.

[CIF] data_CaMg14Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.326 _cell_length_b 6.326 _cell_length_c 10.087 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMg14Ni _chemical_formula_sum 'Ca1 Mg14 Ni1' _cell_volume 349.591 _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 0.167 0.333 0.125 1.0 Mg Mg1 1 0.177 0.838 0.125 1.0 Mg Mg2 1 0.159 0.830 0.625 1.0 Mg Mg3 1 0.662 0.323 0.125 1.0 Mg Mg4 1 0.670 0.341 0.625 1.0 Mg Mg5 1 0.662 0.838 0.125 1.0 Mg Mg6 1 0.670 0.830 0.625 1.0 Mg Mg7 1 0.329 0.171 0.396 1.0 Mg Mg8 1 0.329 0.171 0.854 1.0 Mg Mg9 1 0.329 0.657 0.396 1.0 Mg Mg10 1 0.329 0.657 0.854 1.0 Mg Mg11 1 0.843 0.171 0.396 1.0 Mg Mg12 1 0.843 0.171 0.854 1.0 Mg Mg13 1 0.833 0.667 0.365 1.0 Mg Mg14 1 0.833 0.667 0.885 1.0 Ni Ni15 1 0.167 0.333 0.625 1.0 [/CIF]

CsScI3

P6_3/mmc

hexagonal

CsScI3 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, corners with six equivalent Sc(1)I6 octahedra, faces with eight equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Sc(1)I6 octahedra. The corner-sharing octahedral tilt angles are 20°. Sc(1) is bonded to six equivalent I(1) atoms to form ScI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent Sc(1)I6 octahedra. I(1) is bonded to four equivalent Cs(1) and two equivalent Sc(1) atoms to form a mixture of distorted edge, corner, and face-sharing ICs4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-72°.

CsScI3 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, corners with six equivalent Sc(1)I6 octahedra, faces with eight equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Sc(1)I6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are six shorter (4.16 Å) and six longer (4.25 Å) Cs(1)-I(1) bond lengths. Sc(1) is bonded to six equivalent I(1) atoms to form ScI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent Sc(1)I6 octahedra. All Sc(1)-I(1) bond lengths are 2.98 Å. I(1) is bonded to four equivalent Cs(1) and two equivalent Sc(1) atoms to form a mixture of distorted edge, corner, and face-sharing ICs4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-72°.

[CIF] data_CsScI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.732 _cell_length_b 8.504 _cell_length_c 8.498 _cell_angle_alpha 120.031 _cell_angle_beta 90.013 _cell_angle_gamma 89.998 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsScI3 _chemical_formula_sum 'Cs2 Sc2 I6' _cell_volume 421.157 _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 0.250 0.667 0.333 1.0 Cs Cs1 1 0.750 0.334 0.667 1.0 Sc Sc2 1 1.000 1.000 1.000 1.0 Sc Sc3 1 0.500 1.000 1.000 1.0 I I4 1 0.750 0.833 0.167 1.0 I I5 1 0.250 0.167 0.833 1.0 I I6 1 0.750 0.334 0.167 1.0 I I7 1 0.250 0.666 0.833 1.0 I I8 1 0.750 0.833 0.666 1.0 I I9 1 0.250 0.167 0.334 1.0 [/CIF]

LaH14(H2)3

R-3m

trigonal

LaH14(H2)3 is Indium-derived structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of nine 1333-74-0 molecules and three LaH14 clusters. In each LaH14 cluster, La(1) is bonded in a 14-coordinate geometry to two equivalent H(1), six equivalent H(2), and six equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one La(1) atom. In the second H site, H(3) is bonded in a distorted single-bond geometry to one La(1) and one H(2) atom. In the third H site, H(2) is bonded in a single-bond geometry to one La(1) and one H(3) atom.

LaH14(H2)3 is Indium-derived structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of nine 1333-74-0 molecules and three LaH14 clusters. In each LaH14 cluster, La(1) is bonded in a 14-coordinate geometry to two equivalent H(1), six equivalent H(2), and six equivalent H(3) atoms. Both La(1)-H(1) bond lengths are 2.24 Å. All La(1)-H(2) bond lengths are 2.50 Å. All La(1)-H(3) bond lengths are 2.40 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one La(1) atom. In the second H site, H(3) is bonded in a distorted single-bond geometry to one La(1) and one H(2) atom. The H(3)-H(2) bond length is 0.80 Å. In the third H site, H(2) is bonded in a single-bond geometry to one La(1) and one H(3) atom.

[CIF] data_LaH20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.075 _cell_length_b 6.075 _cell_length_c 6.075 _cell_angle_alpha 73.990 _cell_angle_beta 73.990 _cell_angle_gamma 73.990 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaH20 _chemical_formula_sum 'La1 H20' _cell_volume 202.218 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.000 0.000 1.0 H H1 1 0.171 0.171 0.171 1.0 H H2 1 0.829 0.829 0.829 1.0 H H3 1 0.266 0.753 0.266 1.0 H H4 1 0.734 0.247 0.734 1.0 H H5 1 0.266 0.266 0.753 1.0 H H6 1 0.734 0.734 0.247 1.0 H H7 1 0.753 0.266 0.266 1.0 H H8 1 0.247 0.734 0.734 1.0 H H9 1 0.263 0.263 0.885 1.0 H H10 1 0.737 0.737 0.115 1.0 H H11 1 0.885 0.263 0.263 1.0 H H12 1 0.115 0.737 0.737 1.0 H H13 1 0.263 0.885 0.263 1.0 H H14 1 0.737 0.115 0.737 1.0 H H15 1 0.448 0.552 0.000 1.0 H H16 1 0.552 0.448 0.000 1.0 H H17 1 0.000 0.448 0.552 1.0 H H18 1 0.000 0.552 0.448 1.0 H H19 1 0.552 0.000 0.448 1.0 H H20 1 0.448 0.000 0.552 1.0 [/CIF]

Ti3V5O16

Cm

monoclinic

Ti3V5O16 is Rutile-derived structured and crystallizes in the monoclinic Cm space group. 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 V(3)O6 octahedra, an edgeedge with one V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. 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 V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and edges with four equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent V(4)O6 octahedra, an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second V site, V(2) 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 V(3)O6 octahedra, an edgeedge with one V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the third V site, V(3) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth V site, V(4) 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 V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(2), one V(1), and one V(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one V(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent V(4) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one V(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(4) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent V(4) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one V(2), and one V(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one V(3) and two equivalent V(4) atoms.

Ti3V5O16 is Rutile-derived structured and crystallizes in the monoclinic Cm space group. 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 V(3)O6 octahedra, an edgeedge with one V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Ti(1)-O(11) bond length is 2.02 Å. The Ti(1)-O(2) bond length is 2.02 Å. The Ti(1)-O(3) bond length is 1.98 Å. The Ti(1)-O(4) bond length is 1.94 Å. The Ti(1)-O(6) bond length is 1.96 Å. The Ti(1)-O(7) bond length is 1.97 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 V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and edges with four equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Ti(2)-O(10) bond length is 1.96 Å. The Ti(2)-O(5) bond length is 1.94 Å. Both Ti(2)-O(1) bond lengths are 1.97 Å. Both Ti(2)-O(9) bond lengths are 2.02 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent V(4)O6 octahedra, an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The V(1)-O(2) bond length is 1.92 Å. The V(1)-O(8) bond length is 1.89 Å. Both V(1)-O(1) bond lengths are 2.03 Å. Both V(1)-O(6) bond lengths are 1.98 Å. In the second V site, V(2) 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 V(3)O6 octahedra, an edgeedge with one V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. The V(2)-O(3) bond length is 1.97 Å. The V(2)-O(4) bond length is 1.98 Å. Both V(2)-O(11) bond lengths are 1.95 Å. Both V(2)-O(6) bond lengths are 1.96 Å. In the third V site, V(3) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The V(3)-O(12) bond length is 1.94 Å. The V(3)-O(7) bond length is 2.01 Å. Both V(3)-O(11) bond lengths are 1.96 Å. Both V(3)-O(9) bond lengths are 1.99 Å. In the fourth V site, V(4) 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 V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. The V(4)-O(1) bond length is 1.93 Å. The V(4)-O(10) bond length is 1.98 Å. The V(4)-O(12) bond length is 1.98 Å. The V(4)-O(5) bond length is 1.96 Å. The V(4)-O(8) bond length is 2.02 Å. The V(4)-O(9) bond length is 1.93 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(2), one V(1), and one V(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one V(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent V(4) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one V(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(4) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent V(4) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one V(2), and one V(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one V(3) and two equivalent V(4) atoms.

[CIF] data_Ti3V5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.908 _cell_length_b 5.908 _cell_length_c 9.021 _cell_angle_alpha 89.898 _cell_angle_beta 89.898 _cell_angle_gamma 60.616 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3V5O16 _chemical_formula_sum 'Ti3 V5 O16' _cell_volume 274.342 _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 0.664 0.161 0.788 1.0 Ti Ti1 1 0.161 0.664 0.788 1.0 Ti Ti2 1 0.836 0.836 0.293 1.0 V V3 1 0.331 0.331 0.514 1.0 V V4 1 0.167 0.167 0.795 1.0 V V5 1 0.661 0.661 0.015 1.0 V V6 1 0.336 0.833 0.290 1.0 V V7 1 0.833 0.336 0.290 1.0 O O8 1 0.665 0.174 0.394 1.0 O O9 1 0.473 0.473 0.655 1.0 O O10 1 0.335 0.335 0.902 1.0 O O11 1 0.999 0.999 0.687 1.0 O O12 1 0.001 0.001 0.186 1.0 O O13 1 0.174 0.665 0.394 1.0 O O14 1 0.467 0.048 0.663 1.0 O O15 1 0.048 0.467 0.663 1.0 O O16 1 0.828 0.828 0.896 1.0 O O17 1 0.178 0.178 0.397 1.0 O O18 1 0.949 0.521 0.161 1.0 O O19 1 0.521 0.949 0.161 1.0 O O20 1 0.669 0.669 0.400 1.0 O O21 1 0.830 0.343 0.895 1.0 O O22 1 0.523 0.523 0.162 1.0 O O23 1 0.343 0.830 0.895 1.0 [/CIF]

K3Hg

Fm-3m

cubic

K3Hg is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(2) and four equivalent Hg(1) atoms to form a mixture of distorted face, corner, and edge-sharing KK4Hg4 tetrahedra. In the second K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. Hg(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms.

K3Hg is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(2) and four equivalent Hg(1) atoms to form a mixture of distorted face, corner, and edge-sharing KK4Hg4 tetrahedra. All K(1)-K(2) bond lengths are 3.96 Å. All K(1)-Hg(1) bond lengths are 3.96 Å. In the second K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. Hg(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms.

[CIF] data_K3Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.473 _cell_length_b 6.473 _cell_length_c 6.473 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Hg _chemical_formula_sum 'K3 Hg1' _cell_volume 191.790 _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 K K0 1 0.000 0.000 0.000 1.0 K K1 1 0.500 0.500 0.500 1.0 K K2 1 0.250 0.250 0.250 1.0 Hg Hg3 1 0.750 0.750 0.750 1.0 [/CIF]

LiEu3SiO4Cl3

Pmna

orthorhombic

LiEu3SiO4Cl3 crystallizes in the orthorhombic Pmna space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in an octahedral geometry to two equivalent Cl(1) and four equivalent Cl(2) atoms. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent Cl(1), and two equivalent Cl(2) atoms. In the second Eu site, Eu(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent Cl(2) atoms. In the third Eu site, Eu(3) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent Cl(1), and two equivalent Cl(2) atoms. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Eu(2), two equivalent Eu(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), one Eu(2), two equivalent Eu(3), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Eu(1), one Eu(2), one Eu(3), and one Si(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Li(1), two equivalent Eu(1), and two equivalent Eu(3) atoms to form a mixture of distorted corner and edge-sharing ClLiEu4 square pyramids. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one Li(1), one Eu(1), one Eu(3), and two equivalent Eu(2) atoms.

LiEu3SiO4Cl3 crystallizes in the orthorhombic Pmna space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in an octahedral geometry to two equivalent Cl(1) and four equivalent Cl(2) atoms. Both Li(1)-Cl(1) bond lengths are 2.54 Å. All Li(1)-Cl(2) bond lengths are 2.71 Å. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Li(2)-O(1) bond lengths are 1.93 Å. Both Li(2)-O(2) bond lengths are 2.25 Å. There are three inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent Cl(1), and two equivalent Cl(2) atoms. Both Eu(1)-O(1) bond lengths are 2.94 Å. Both Eu(1)-O(3) bond lengths are 2.42 Å. Both Eu(1)-Cl(1) bond lengths are 3.05 Å. Both Eu(1)-Cl(2) bond lengths are 2.97 Å. In the second Eu site, Eu(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent Cl(2) atoms. The Eu(2)-O(1) bond length is 2.47 Å. The Eu(2)-O(2) bond length is 2.52 Å. Both Eu(2)-O(3) bond lengths are 2.61 Å. There are two shorter (3.15 Å) and two longer (3.24 Å) Eu(2)-Cl(2) bond lengths. In the third Eu site, Eu(3) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent Cl(1), and two equivalent Cl(2) atoms. Both Eu(3)-O(2) bond lengths are 2.76 Å. Both Eu(3)-O(3) bond lengths are 2.44 Å. Both Eu(3)-Cl(1) bond lengths are 3.23 Å. Both Eu(3)-Cl(2) bond lengths are 2.96 Å. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. The Si(1)-O(1) bond length is 1.65 Å. The Si(1)-O(2) bond length is 1.65 Å. Both Si(1)-O(3) bond lengths are 1.65 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Eu(2), two equivalent Eu(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), one Eu(2), two equivalent Eu(3), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Eu(1), one Eu(2), one Eu(3), and one Si(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Li(1), two equivalent Eu(1), and two equivalent Eu(3) atoms to form a mixture of distorted corner and edge-sharing ClLiEu4 square pyramids. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one Li(1), one Eu(1), one Eu(3), and two equivalent Eu(2) atoms.

[CIF] data_LiEu3SiCl3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.024 _cell_length_b 9.518 _cell_length_c 13.663 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiEu3SiCl3O4 _chemical_formula_sum 'Li4 Eu12 Si4 Cl12 O16' _cell_volume 913.393 _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 0.500 0.000 0.500 1.0 Li Li3 1 0.500 0.000 0.000 1.0 Eu Eu4 1 0.000 0.740 0.000 1.0 Eu Eu5 1 0.000 0.260 0.000 1.0 Eu Eu6 1 0.777 0.000 0.189 1.0 Eu Eu7 1 0.223 0.500 0.689 1.0 Eu Eu8 1 0.331 0.250 0.250 1.0 Eu Eu9 1 0.223 0.000 0.811 1.0 Eu Eu10 1 0.000 0.760 0.500 1.0 Eu Eu11 1 0.331 0.750 0.250 1.0 Eu Eu12 1 0.669 0.250 0.750 1.0 Eu Eu13 1 0.000 0.240 0.500 1.0 Eu Eu14 1 0.669 0.750 0.750 1.0 Eu Eu15 1 0.777 0.500 0.311 1.0 Si Si16 1 0.208 0.500 0.389 1.0 Si Si17 1 0.208 0.000 0.111 1.0 Si Si18 1 0.792 0.000 0.889 1.0 Si Si19 1 0.792 0.500 0.611 1.0 Cl Cl20 1 0.202 0.000 0.395 1.0 Cl Cl21 1 0.335 0.683 0.873 1.0 Cl Cl22 1 0.335 0.183 0.627 1.0 Cl Cl23 1 0.335 0.817 0.627 1.0 Cl Cl24 1 0.798 0.000 0.605 1.0 Cl Cl25 1 0.665 0.683 0.127 1.0 Cl Cl26 1 0.665 0.817 0.373 1.0 Cl Cl27 1 0.665 0.183 0.373 1.0 Cl Cl28 1 0.798 0.500 0.895 1.0 Cl Cl29 1 0.335 0.317 0.873 1.0 Cl Cl30 1 0.202 0.500 0.105 1.0 Cl Cl31 1 0.665 0.317 0.127 1.0 O O32 1 0.774 0.500 0.491 1.0 O O33 1 0.423 0.500 0.340 1.0 O O34 1 0.912 0.639 0.649 1.0 O O35 1 0.088 0.861 0.149 1.0 O O36 1 0.912 0.361 0.649 1.0 O O37 1 0.088 0.139 0.149 1.0 O O38 1 0.226 0.500 0.509 1.0 O O39 1 0.088 0.639 0.351 1.0 O O40 1 0.577 0.500 0.660 1.0 O O41 1 0.423 0.000 0.160 1.0 O O42 1 0.912 0.861 0.851 1.0 O O43 1 0.577 0.000 0.840 1.0 O O44 1 0.226 0.000 0.991 1.0 O O45 1 0.774 0.000 0.009 1.0 O O46 1 0.912 0.139 0.851 1.0 O O47 1 0.088 0.361 0.351 1.0 [/CIF]

Li3TiCr2O6

C2/m

monoclinic

Li3TiCr2O6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, corners with five equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Cr(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CrO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share a cornercorner with one O(3)Li3Ti2Cr octahedra, a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share a cornercorner with one O(2)Li3Cr3 octahedra, a cornercorner with one O(3)Li3Ti2Cr octahedra, corners with four equivalent O(1)Li3TiCr2 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Cr(1) atom to form OLi3Ti2Cr octahedra that share a cornercorner with one O(2)Li3Cr3 octahedra, a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(3)Li3Ti2Cr octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.

Li3TiCr2O6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Both Li(1)-O(2) bond lengths are 2.19 Å. All Li(1)-O(3) bond lengths are 2.13 Å. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, corners with five equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. The Li(2)-O(3) bond length is 2.17 Å. Both Li(2)-O(2) bond lengths are 2.17 Å. There is one shorter (2.13 Å) and two longer (2.19 Å) Li(2)-O(1) bond lengths. Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Both Ti(1)-O(1) bond lengths are 2.05 Å. All Ti(1)-O(3) bond lengths are 2.08 Å. Cr(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CrO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. The Cr(1)-O(3) bond length is 2.04 Å. Both Cr(1)-O(1) bond lengths are 2.04 Å. All Cr(1)-O(2) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share a cornercorner with one O(3)Li3Ti2Cr octahedra, a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share a cornercorner with one O(2)Li3Cr3 octahedra, a cornercorner with one O(3)Li3Ti2Cr octahedra, corners with four equivalent O(1)Li3TiCr2 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Cr(1) atom to form OLi3Ti2Cr octahedra that share a cornercorner with one O(2)Li3Cr3 octahedra, a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(3)Li3Ti2Cr octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.

[CIF] data_Li3TiCr2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.566 _cell_length_b 9.958 _cell_length_c 9.958 _cell_angle_alpha 17.059 _cell_angle_beta 16.566 _cell_angle_gamma 16.566 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3TiCr2O6 _chemical_formula_sum 'Li3 Ti1 Cr2 O6' _cell_volume 111.487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.167 0.500 0.500 1.0 Li Li1 1 0.500 0.498 0.498 1.0 Li Li2 1 0.833 0.502 0.502 1.0 Ti Ti3 1 0.667 1.000 0.000 1.0 Cr Cr4 1 0.003 0.998 0.998 1.0 Cr Cr5 1 0.330 0.002 0.002 1.0 O O6 1 0.246 0.258 0.258 1.0 O O7 1 0.581 0.259 0.259 1.0 O O8 1 0.087 0.742 0.742 1.0 O O9 1 0.919 0.251 0.251 1.0 O O10 1 0.414 0.749 0.749 1.0 O O11 1 0.753 0.741 0.741 1.0 [/CIF]

AuCuZn2

Fm-3m

cubic

AuCuZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Au(1) is bonded in a body-centered cubic geometry to six equivalent Cu(1) and eight equivalent Zn(1) atoms. Cu(1) is bonded in a distorted body-centered cubic geometry to six equivalent Au(1) and eight equivalent Zn(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to four equivalent Au(1) and four equivalent Cu(1) atoms.

AuCuZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Au(1) is bonded in a body-centered cubic geometry to six equivalent Cu(1) and eight equivalent Zn(1) atoms. All Au(1)-Cu(1) bond lengths are 3.05 Å. All Au(1)-Zn(1) bond lengths are 2.64 Å. Cu(1) is bonded in a distorted body-centered cubic geometry to six equivalent Au(1) and eight equivalent Zn(1) atoms. All Cu(1)-Zn(1) bond lengths are 2.64 Å. Zn(1) is bonded in a body-centered cubic geometry to four equivalent Au(1) and four equivalent Cu(1) atoms.

[CIF] data_Zn2CuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.314 _cell_length_b 4.314 _cell_length_c 4.314 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2CuAu _chemical_formula_sum 'Zn2 Cu1 Au1' _cell_volume 56.781 _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 0.750 0.750 0.750 1.0 Zn Zn1 1 0.250 0.250 0.250 1.0 Cu Cu2 1 0.500 0.500 0.500 1.0 Au Au3 1 0.000 0.000 0.000 1.0 [/CIF]

La2BaZnO5

I4/mcm

tetragonal

La2BaZnO5 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Zn(1) is bonded in a distorted tetrahedral geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), three equivalent La(1), and one Zn(1) atom to form distorted OBa2La3Zn octahedra that share corners with four equivalent O(2)Ba2La4 octahedra, corners with ten equivalent O(1)Ba2La3Zn octahedra, edges with eight equivalent O(1)Ba2La3Zn octahedra, faces with two equivalent O(1)Ba2La3Zn octahedra, and faces with two equivalent O(2)Ba2La4 octahedra. The corner-sharing octahedral tilt angles range from 32-63°. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent La(1) atoms to form OBa2La4 octahedra that share corners with six equivalent O(2)Ba2La4 octahedra, corners with sixteen equivalent O(1)Ba2La3Zn octahedra, and faces with eight equivalent O(1)Ba2La3Zn octahedra. The corner-sharing octahedral tilt angles range from 0-63°.

La2BaZnO5 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. Both Ba(1)-O(2) bond lengths are 2.93 Å. All Ba(1)-O(1) bond lengths are 2.99 Å. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Both La(1)-O(2) bond lengths are 2.56 Å. There are two shorter (2.34 Å) and four longer (2.73 Å) La(1)-O(1) bond lengths. Zn(1) is bonded in a distorted tetrahedral geometry to four equivalent O(1) atoms. All Zn(1)-O(1) bond lengths are 1.99 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), three equivalent La(1), and one Zn(1) atom to form distorted OBa2La3Zn octahedra that share corners with four equivalent O(2)Ba2La4 octahedra, corners with ten equivalent O(1)Ba2La3Zn octahedra, edges with eight equivalent O(1)Ba2La3Zn octahedra, faces with two equivalent O(1)Ba2La3Zn octahedra, and faces with two equivalent O(2)Ba2La4 octahedra. The corner-sharing octahedral tilt angles range from 32-63°. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent La(1) atoms to form OBa2La4 octahedra that share corners with six equivalent O(2)Ba2La4 octahedra, corners with sixteen equivalent O(1)Ba2La3Zn octahedra, and faces with eight equivalent O(1)Ba2La3Zn octahedra. The corner-sharing octahedral tilt angles range from 0-63°.

[CIF] data_BaLa2ZnO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.652 _cell_length_b 7.652 _cell_length_c 7.652 _cell_angle_alpha 126.019 _cell_angle_beta 126.019 _cell_angle_gamma 79.857 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLa2ZnO5 _chemical_formula_sum 'Ba2 La4 Zn2 O10' _cell_volume 283.022 _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 0.750 0.750 0.000 1.0 Ba Ba1 1 0.250 0.250 0.000 1.0 La La2 1 0.324 0.824 0.147 1.0 La La3 1 0.824 0.676 0.500 1.0 La La4 1 0.176 0.324 0.500 1.0 La La5 1 0.676 0.176 0.853 1.0 Zn Zn6 1 0.250 0.750 0.500 1.0 Zn Zn7 1 0.750 0.250 0.500 1.0 O O8 1 0.279 0.779 0.792 1.0 O O9 1 0.013 0.513 0.792 1.0 O O10 1 0.721 0.221 0.208 1.0 O O11 1 0.221 0.013 0.500 1.0 O O12 1 0.513 0.721 0.500 1.0 O O13 1 0.779 0.987 0.500 1.0 O O14 1 0.487 0.279 0.500 1.0 O O15 1 0.987 0.487 0.208 1.0 O O16 1 0.000 0.000 0.000 1.0 O O17 1 0.500 0.500 0.000 1.0 [/CIF]

Er2IrCu

Fm-3m

cubic

Er2IrCu is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to four equivalent Ir(1) and four equivalent Cu(1) atoms. Ir(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms.

Er2IrCu is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to four equivalent Ir(1) and four equivalent Cu(1) atoms. All Er(1)-Ir(1) bond lengths are 2.93 Å. All Er(1)-Cu(1) bond lengths are 2.93 Å. Ir(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms.

[CIF] data_Er2CuIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.788 _cell_length_b 4.788 _cell_length_c 4.788 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2CuIr _chemical_formula_sum 'Er2 Cu1 Ir1' _cell_volume 77.626 _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 Er Er1 1 0.750 0.750 0.750 1.0 Cu Cu2 1 0.500 0.500 0.500 1.0 Ir Ir3 1 0.000 0.000 0.000 1.0 [/CIF]

KCu(CN)2

P2_1/c

monoclinic

KCu(CN)2 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 11-coordinate geometry to two equivalent C(1), three equivalent C(2), three equivalent N(1), and three equivalent N(2) atoms. Cu(1) is bonded to one C(2), two equivalent C(1), and one N(2) atom to form distorted edge-sharing CuC3N tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to two equivalent K(1), two equivalent Cu(1), and one N(2) atom. In the second C site, C(2) is bonded in a distorted linear geometry to three equivalent K(1), one Cu(1), and one N(1) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one C(2) atom. In the second N site, N(2) is bonded in a distorted bent 150 degrees geometry to three equivalent K(1), one Cu(1), and one C(1) atom.

KCu(CN)2 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 11-coordinate geometry to two equivalent C(1), three equivalent C(2), three equivalent N(1), and three equivalent N(2) atoms. There is one shorter (3.25 Å) and one longer (3.34 Å) K(1)-C(1) bond length. There are a spread of K(1)-C(2) bond distances ranging from 3.14-3.38 Å. There are a spread of K(1)-N(1) bond distances ranging from 2.82-3.11 Å. There are a spread of K(1)-N(2) bond distances ranging from 3.14-3.32 Å. Cu(1) is bonded to one C(2), two equivalent C(1), and one N(2) atom to form distorted edge-sharing CuC3N tetrahedra. The Cu(1)-C(2) bond length is 1.90 Å. There is one shorter (1.92 Å) and one longer (2.31 Å) Cu(1)-C(1) bond length. The Cu(1)-N(2) bond length is 2.00 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to two equivalent K(1), two equivalent Cu(1), and one N(2) atom. The C(1)-N(2) bond length is 1.19 Å. In the second C site, C(2) is bonded in a distorted linear geometry to three equivalent K(1), one Cu(1), and one N(1) atom. The C(2)-N(1) bond length is 1.18 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one C(2) atom. In the second N site, N(2) is bonded in a distorted bent 150 degrees geometry to three equivalent K(1), one Cu(1), and one C(1) atom.

[CIF] data_KCu(CN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.750 _cell_length_b 7.434 _cell_length_c 7.673 _cell_angle_alpha 80.130 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCu(CN)2 _chemical_formula_sum 'K4 Cu4 C8 N8' _cell_volume 435.586 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.424 0.819 0.310 1.0 K K1 1 0.924 0.681 0.690 1.0 K K2 1 0.576 0.181 0.690 1.0 K K3 1 0.076 0.319 0.310 1.0 Cu Cu4 1 0.881 0.917 0.101 1.0 Cu Cu5 1 0.381 0.583 0.899 1.0 Cu Cu6 1 0.119 0.083 0.899 1.0 Cu Cu7 1 0.619 0.417 0.101 1.0 C C8 1 0.084 0.788 0.049 1.0 C C9 1 0.584 0.712 0.951 1.0 C C10 1 0.416 0.288 0.049 1.0 C C11 1 0.696 0.460 0.325 1.0 C C12 1 0.196 0.040 0.675 1.0 C C13 1 0.304 0.540 0.675 1.0 C C14 1 0.804 0.960 0.325 1.0 C C15 1 0.916 0.212 0.951 1.0 N N16 1 0.250 0.520 0.536 1.0 N N17 1 0.250 0.020 0.536 1.0 N N18 1 0.750 0.480 0.464 1.0 N N19 1 0.187 0.673 0.033 1.0 N N20 1 0.313 0.173 0.033 1.0 N N21 1 0.813 0.327 0.967 1.0 N N22 1 0.750 0.980 0.464 1.0 N N23 1 0.687 0.827 0.967 1.0 [/CIF]

DyRhBi

P-62m

hexagonal

DyRhBi crystallizes in the hexagonal P-62m space group. Dy(1) is bonded in a 11-coordinate geometry to one Rh(2), four equivalent Rh(1), and six equivalent Bi(1) atoms. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 9-coordinate geometry to six equivalent Dy(1) and three equivalent Bi(1) atoms. In the second Rh site, Rh(2) is bonded in a 9-coordinate geometry to three equivalent Dy(1) and six equivalent Bi(1) atoms. Bi(1) is bonded in a 10-coordinate geometry to six equivalent Dy(1), two equivalent Rh(1), and two equivalent Rh(2) atoms.

DyRhBi crystallizes in the hexagonal P-62m space group. Dy(1) is bonded in a 11-coordinate geometry to one Rh(2), four equivalent Rh(1), and six equivalent Bi(1) atoms. The Dy(1)-Rh(2) bond length is 3.04 Å. All Dy(1)-Rh(1) bond lengths are 3.06 Å. There are two shorter (3.23 Å) and four longer (3.34 Å) Dy(1)-Bi(1) bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 9-coordinate geometry to six equivalent Dy(1) and three equivalent Bi(1) atoms. All Rh(1)-Bi(1) bond lengths are 2.83 Å. In the second Rh site, Rh(2) is bonded in a 9-coordinate geometry to three equivalent Dy(1) and six equivalent Bi(1) atoms. All Rh(2)-Bi(1) bond lengths are 2.84 Å. Bi(1) is bonded in a 10-coordinate geometry to six equivalent Dy(1), two equivalent Rh(1), and two equivalent Rh(2) atoms.

[CIF] data_DyBiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.611 _cell_length_b 7.611 _cell_length_c 3.974 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyBiRh _chemical_formula_sum 'Dy3 Bi3 Rh3' _cell_volume 199.346 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.600 0.000 0.000 1.0 Dy Dy1 1 0.400 0.400 0.000 1.0 Dy Dy2 1 0.000 0.600 0.000 1.0 Bi Bi3 1 0.266 0.000 0.500 1.0 Bi Bi4 1 0.734 0.734 0.500 1.0 Bi Bi5 1 0.000 0.266 0.500 1.0 Rh Rh6 1 0.667 0.333 0.500 1.0 Rh Rh7 1 0.000 0.000 0.000 1.0 Rh Rh8 1 0.333 0.667 0.500 1.0 [/CIF]

HoIr

Pm-3m

cubic

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

HoIr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Ho(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms. All Ho(1)-Ir(1) bond lengths are 2.94 Å. Ir(1) is bonded in a body-centered cubic geometry to eight equivalent Ho(1) atoms.

[CIF] data_HoIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.390 _cell_length_b 3.390 _cell_length_c 3.390 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoIr _chemical_formula_sum 'Ho1 Ir1' _cell_volume 38.956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.000 0.000 0.000 1.0 Ir Ir1 1 0.500 0.500 0.500 1.0 [/CIF]

Mg5Ce

Cm

monoclinic

Mg5Ce crystallizes in the monoclinic Cm space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), and two equivalent Ce(1) atoms. In the second Mg site, Mg(2) is bonded to one Mg(5), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and three equivalent Ce(1) atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent Mg(2)Ce3Mg9 cuboctahedra, corners with six equivalent Mg(4)CeMg11 cuboctahedra, edges with two equivalent Ce(1)Ce2Mg10 cuboctahedra, edges with three equivalent Mg(4)CeMg11 cuboctahedra, edges with six equivalent Mg(3)Ce2Mg10 cuboctahedra, faces with two equivalent Mg(2)Ce3Mg9 cuboctahedra, faces with three equivalent Mg(3)Ce2Mg10 cuboctahedra, faces with three equivalent Mg(4)CeMg11 cuboctahedra, and faces with five equivalent Ce(1)Ce2Mg10 cuboctahedra. In the third Mg site, Mg(3) is bonded to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(5), three equivalent Mg(4), and two equivalent Ce(1) atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent Mg(3)Ce2Mg10 cuboctahedra, corners with six equivalent Ce(1)Ce2Mg10 cuboctahedra, edges with two equivalent Mg(4)CeMg11 cuboctahedra, edges with three equivalent Ce(1)Ce2Mg10 cuboctahedra, edges with six equivalent Mg(2)Ce3Mg9 cuboctahedra, faces with two equivalent Mg(3)Ce2Mg10 cuboctahedra, faces with three equivalent Mg(2)Ce3Mg9 cuboctahedra, faces with three equivalent Ce(1)Ce2Mg10 cuboctahedra, and faces with five equivalent Mg(4)CeMg11 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), three equivalent Mg(3), and one Ce(1) atom to form distorted MgCeMg11 cuboctahedra that share corners with six equivalent Mg(2)Ce3Mg9 cuboctahedra, corners with six equivalent Mg(4)CeMg11 cuboctahedra, edges with two equivalent Mg(3)Ce2Mg10 cuboctahedra, edges with three equivalent Mg(2)Ce3Mg9 cuboctahedra, edges with four equivalent Ce(1)Ce2Mg10 cuboctahedra, faces with two equivalent Mg(4)CeMg11 cuboctahedra, faces with three equivalent Mg(2)Ce3Mg9 cuboctahedra, faces with four equivalent Ce(1)Ce2Mg10 cuboctahedra, and faces with five equivalent Mg(3)Ce2Mg10 cuboctahedra. In the fifth Mg site, Mg(5) is bonded in a 11-coordinate geometry to one Mg(2), two equivalent Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(5), and two equivalent Ce(1) atoms. Ce(1) is bonded to one Mg(4), two equivalent Mg(1), two equivalent Mg(3), two equivalent Mg(5), three equivalent Mg(2), and two equivalent Ce(1) atoms to form CeCe2Mg10 cuboctahedra that share corners with six equivalent Mg(3)Ce2Mg10 cuboctahedra, corners with six equivalent Ce(1)Ce2Mg10 cuboctahedra, edges with two equivalent Mg(2)Ce3Mg9 cuboctahedra, edges with three equivalent Mg(3)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(4)CeMg11 cuboctahedra, faces with two equivalent Ce(1)Ce2Mg10 cuboctahedra, faces with three equivalent Mg(3)Ce2Mg10 cuboctahedra, faces with four equivalent Mg(4)CeMg11 cuboctahedra, and faces with five equivalent Mg(2)Ce3Mg9 cuboctahedra.

Mg5Ce crystallizes in the monoclinic Cm space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), and two equivalent Ce(1) atoms. The Mg(1)-Mg(3) bond length is 3.14 Å. Both Mg(1)-Mg(1) bond lengths are 3.14 Å. Both Mg(1)-Mg(2) bond lengths are 3.29 Å. Both Mg(1)-Mg(4) bond lengths are 3.29 Å. Both Mg(1)-Mg(5) bond lengths are 3.27 Å. Both Mg(1)-Ce(1) bond lengths are 3.33 Å. In the second Mg site, Mg(2) is bonded to one Mg(5), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and three equivalent Ce(1) atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent Mg(2)Ce3Mg9 cuboctahedra, corners with six equivalent Mg(4)CeMg11 cuboctahedra, edges with two equivalent Ce(1)Ce2Mg10 cuboctahedra, edges with three equivalent Mg(4)CeMg11 cuboctahedra, edges with six equivalent Mg(3)Ce2Mg10 cuboctahedra, faces with two equivalent Mg(2)Ce3Mg9 cuboctahedra, faces with three equivalent Mg(3)Ce2Mg10 cuboctahedra, faces with three equivalent Mg(4)CeMg11 cuboctahedra, and faces with five equivalent Ce(1)Ce2Mg10 cuboctahedra. The Mg(2)-Mg(5) bond length is 3.34 Å. Both Mg(2)-Mg(2) bond lengths are 3.14 Å. Both Mg(2)-Mg(3) bond lengths are 3.23 Å. Both Mg(2)-Mg(4) bond lengths are 3.34 Å. There are two shorter (3.43 Å) and one longer (3.45 Å) Mg(2)-Ce(1) bond length. In the third Mg site, Mg(3) is bonded to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(5), three equivalent Mg(4), and two equivalent Ce(1) atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent Mg(3)Ce2Mg10 cuboctahedra, corners with six equivalent Ce(1)Ce2Mg10 cuboctahedra, edges with two equivalent Mg(4)CeMg11 cuboctahedra, edges with three equivalent Ce(1)Ce2Mg10 cuboctahedra, edges with six equivalent Mg(2)Ce3Mg9 cuboctahedra, faces with two equivalent Mg(3)Ce2Mg10 cuboctahedra, faces with three equivalent Mg(2)Ce3Mg9 cuboctahedra, faces with three equivalent Ce(1)Ce2Mg10 cuboctahedra, and faces with five equivalent Mg(4)CeMg11 cuboctahedra. Both Mg(3)-Mg(3) bond lengths are 3.14 Å. Both Mg(3)-Mg(5) bond lengths are 3.16 Å. There are two shorter (3.43 Å) and one longer (3.44 Å) Mg(3)-Mg(4) bond length. Both Mg(3)-Ce(1) bond lengths are 3.40 Å. 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), three equivalent Mg(3), and one Ce(1) atom to form distorted MgCeMg11 cuboctahedra that share corners with six equivalent Mg(2)Ce3Mg9 cuboctahedra, corners with six equivalent Mg(4)CeMg11 cuboctahedra, edges with two equivalent Mg(3)Ce2Mg10 cuboctahedra, edges with three equivalent Mg(2)Ce3Mg9 cuboctahedra, edges with four equivalent Ce(1)Ce2Mg10 cuboctahedra, faces with two equivalent Mg(4)CeMg11 cuboctahedra, faces with three equivalent Mg(2)Ce3Mg9 cuboctahedra, faces with four equivalent Ce(1)Ce2Mg10 cuboctahedra, and faces with five equivalent Mg(3)Ce2Mg10 cuboctahedra. Both Mg(4)-Mg(4) bond lengths are 3.14 Å. Both Mg(4)-Mg(5) bond lengths are 3.23 Å. The Mg(4)-Ce(1) bond length is 3.31 Å. In the fifth Mg site, Mg(5) is bonded in a 11-coordinate geometry to one Mg(2), two equivalent Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(5), and two equivalent Ce(1) atoms. Both Mg(5)-Mg(5) bond lengths are 3.14 Å. Both Mg(5)-Ce(1) bond lengths are 3.35 Å. Ce(1) is bonded to one Mg(4), two equivalent Mg(1), two equivalent Mg(3), two equivalent Mg(5), three equivalent Mg(2), and two equivalent Ce(1) atoms to form CeCe2Mg10 cuboctahedra that share corners with six equivalent Mg(3)Ce2Mg10 cuboctahedra, corners with six equivalent Ce(1)Ce2Mg10 cuboctahedra, edges with two equivalent Mg(2)Ce3Mg9 cuboctahedra, edges with three equivalent Mg(3)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(4)CeMg11 cuboctahedra, faces with two equivalent Ce(1)Ce2Mg10 cuboctahedra, faces with three equivalent Mg(3)Ce2Mg10 cuboctahedra, faces with four equivalent Mg(4)CeMg11 cuboctahedra, and faces with five equivalent Mg(2)Ce3Mg9 cuboctahedra. Both Ce(1)-Ce(1) bond lengths are 3.14 Å.

[CIF] data_CeMg5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.631 _cell_length_b 6.631 _cell_length_c 7.721 _cell_angle_alpha 75.881 _cell_angle_beta 75.881 _cell_angle_gamma 27.347 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMg5 _chemical_formula_sum 'Ce1 Mg5' _cell_volume 150.958 _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 Ce Ce0 1 0.612 0.612 0.274 1.0 Mg Mg1 1 0.994 0.994 0.995 1.0 Mg Mg2 1 0.338 0.338 0.336 1.0 Mg Mg3 1 0.940 0.940 0.620 1.0 Mg Mg4 1 0.666 0.666 0.672 1.0 Mg Mg5 1 0.283 0.283 0.936 1.0 [/CIF]

LiV(SO4)2

P1

triclinic

LiV(SO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one S(1)O4 tetrahedra, a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, a cornercorner with one S(4)O4 tetrahedra, a cornercorner with one S(5)O4 tetrahedra, a cornercorner with one S(6)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one S(1)O4 tetrahedra, a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, a cornercorner with one S(4)O4 tetrahedra, and an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 65°. In the third Li site, Li(3) is bonded to one O(13), one O(20), one O(3), and one O(9) atom to form LiO4 trigonal pyramids that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one S(1)O4 tetrahedra, a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, a cornercorner with one S(6)O4 tetrahedra, and an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one S(1)O4 tetrahedra, a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, a cornercorner with one S(4)O4 tetrahedra, a cornercorner with one S(5)O4 tetrahedra, a cornercorner with one S(6)O4 tetrahedra, and a cornercorner with one Li(3)O4 trigonal pyramid. In the second V site, V(2) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form VO6 octahedra that share a cornercorner with one S(1)O4 tetrahedra, a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, a cornercorner with one S(4)O4 tetrahedra, a cornercorner with one S(5)O4 tetrahedra, and a cornercorner with one S(6)O4 tetrahedra. In the third V site, V(3) is bonded to one O(10), one O(13), one O(14), one O(17), one O(22), and one O(5) atom to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one S(1)O4 tetrahedra, a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, a cornercorner with one S(4)O4 tetrahedra, a cornercorner with one S(5)O4 tetrahedra, a cornercorner with one S(6)O4 tetrahedra, and a cornercorner with one Li(3)O4 trigonal pyramid. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, and a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 24-47°. In the second S site, S(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, and a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-47°. In the third S site, S(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, and a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 28-48°. In the fourth S site, S(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-43°. In the fifth S site, S(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, and a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-43°. In the sixth S site, S(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form SO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 24-48°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one S(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one S(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one S(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one V(3), and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(3) and one S(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one S(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(3), one V(3), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one V(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one V(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one V(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one V(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one V(2) and one S(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one S(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one V(3) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one V(2) and one S(1) atom.

LiV(SO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one S(1)O4 tetrahedra, a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, a cornercorner with one S(4)O4 tetrahedra, a cornercorner with one S(5)O4 tetrahedra, a cornercorner with one S(6)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The Li(1)-O(11) bond length is 2.16 Å. The Li(1)-O(12) bond length is 1.94 Å. The Li(1)-O(15) bond length is 2.35 Å. The Li(1)-O(20) bond length is 2.17 Å. The Li(1)-O(3) bond length is 2.17 Å. The Li(1)-O(8) bond length is 2.05 Å. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one S(1)O4 tetrahedra, a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, a cornercorner with one S(4)O4 tetrahedra, and an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 65°. The Li(2)-O(11) bond length is 1.98 Å. The Li(2)-O(15) bond length is 1.98 Å. The Li(2)-O(5) bond length is 2.07 Å. The Li(2)-O(7) bond length is 2.05 Å. In the third Li site, Li(3) is bonded to one O(13), one O(20), one O(3), and one O(9) atom to form LiO4 trigonal pyramids that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one S(1)O4 tetrahedra, a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, a cornercorner with one S(6)O4 tetrahedra, and an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. The Li(3)-O(13) bond length is 2.09 Å. The Li(3)-O(20) bond length is 1.99 Å. The Li(3)-O(3) bond length is 2.01 Å. The Li(3)-O(9) bond length is 2.03 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one S(1)O4 tetrahedra, a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, a cornercorner with one S(4)O4 tetrahedra, a cornercorner with one S(5)O4 tetrahedra, a cornercorner with one S(6)O4 tetrahedra, and a cornercorner with one Li(3)O4 trigonal pyramid. The V(1)-O(1) bond length is 2.03 Å. The V(1)-O(2) bond length is 2.01 Å. The V(1)-O(4) bond length is 1.97 Å. The V(1)-O(6) bond length is 2.06 Å. The V(1)-O(7) bond length is 2.12 Å. The V(1)-O(9) bond length is 2.15 Å. In the second V site, V(2) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form VO6 octahedra that share a cornercorner with one S(1)O4 tetrahedra, a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, a cornercorner with one S(4)O4 tetrahedra, a cornercorner with one S(5)O4 tetrahedra, and a cornercorner with one S(6)O4 tetrahedra. The V(2)-O(16) bond length is 2.01 Å. The V(2)-O(18) bond length is 2.03 Å. The V(2)-O(19) bond length is 2.03 Å. The V(2)-O(21) bond length is 2.02 Å. The V(2)-O(23) bond length is 2.03 Å. The V(2)-O(24) bond length is 2.02 Å. In the third V site, V(3) is bonded to one O(10), one O(13), one O(14), one O(17), one O(22), and one O(5) atom to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one S(1)O4 tetrahedra, a cornercorner with one S(2)O4 tetrahedra, a cornercorner with one S(3)O4 tetrahedra, a cornercorner with one S(4)O4 tetrahedra, a cornercorner with one S(5)O4 tetrahedra, a cornercorner with one S(6)O4 tetrahedra, and a cornercorner with one Li(3)O4 trigonal pyramid. The V(3)-O(10) bond length is 2.03 Å. The V(3)-O(13) bond length is 2.12 Å. The V(3)-O(14) bond length is 2.05 Å. The V(3)-O(17) bond length is 2.02 Å. The V(3)-O(22) bond length is 2.02 Å. The V(3)-O(5) bond length is 2.12 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, and a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 24-47°. The S(1)-O(24) bond length is 1.48 Å. The S(1)-O(3) bond length is 1.46 Å. The S(1)-O(5) bond length is 1.52 Å. The S(1)-O(6) bond length is 1.49 Å. In the second S site, S(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, and a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-47°. The S(2)-O(13) bond length is 1.52 Å. The S(2)-O(21) bond length is 1.47 Å. The S(2)-O(7) bond length is 1.52 Å. The S(2)-O(8) bond length is 1.44 Å. In the third S site, S(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, and a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 28-48°. The S(3)-O(14) bond length is 1.50 Å. The S(3)-O(15) bond length is 1.47 Å. The S(3)-O(23) bond length is 1.48 Å. The S(3)-O(9) bond length is 1.51 Å. In the fourth S site, S(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-43°. The S(4)-O(10) bond length is 1.49 Å. The S(4)-O(11) bond length is 1.47 Å. The S(4)-O(16) bond length is 1.49 Å. The S(4)-O(2) bond length is 1.48 Å. In the fifth S site, S(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, and a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-43°. The S(5)-O(12) bond length is 1.45 Å. The S(5)-O(17) bond length is 1.50 Å. The S(5)-O(18) bond length is 1.49 Å. The S(5)-O(4) bond length is 1.52 Å. In the sixth S site, S(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form SO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 24-48°. The S(6)-O(1) bond length is 1.48 Å. The S(6)-O(19) bond length is 1.49 Å. The S(6)-O(20) bond length is 1.47 Å. The S(6)-O(22) bond length is 1.50 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one S(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one S(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one S(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one V(3), and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(3) and one S(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one S(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(3), one V(3), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one V(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one V(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one V(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one V(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one V(2) and one S(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one S(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one V(3) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one V(2) and one S(1) atom.

[CIF] data_LiV(SO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.055 _cell_length_b 9.002 _cell_length_c 9.035 _cell_angle_alpha 55.680 _cell_angle_beta 55.409 _cell_angle_gamma 55.401 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV(SO4)2 _chemical_formula_sum 'Li3 V3 S6 O24' _cell_volume 466.302 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.172 0.131 0.157 1.0 Li Li1 1 0.178 0.409 0.781 1.0 Li Li2 1 0.781 0.179 0.409 1.0 V V3 1 0.356 0.353 0.348 1.0 V V4 1 0.639 0.646 0.646 1.0 V V5 1 0.849 0.853 0.855 1.0 S S6 1 0.035 0.742 0.471 1.0 S S7 1 0.466 0.040 0.747 1.0 S S8 1 0.748 0.471 0.033 1.0 S S9 1 0.249 0.544 0.954 1.0 S S10 1 0.537 0.958 0.255 1.0 S S11 1 0.956 0.250 0.542 1.0 O O12 1 0.111 0.294 0.506 1.0 O O13 1 0.299 0.505 0.105 1.0 O O14 1 0.005 0.945 0.349 1.0 O O15 1 0.518 0.110 0.297 1.0 O O16 1 0.026 0.700 0.664 1.0 O O17 1 0.230 0.611 0.385 1.0 O O18 1 0.380 0.241 0.615 1.0 O O19 1 0.340 0.017 0.945 1.0 O O20 1 0.628 0.375 0.234 1.0 O O21 1 0.045 0.681 0.985 1.0 O O22 1 0.275 0.367 0.955 1.0 O O23 1 0.352 0.975 0.288 1.0 O O24 1 0.661 0.028 0.701 1.0 O O25 1 0.711 0.661 0.020 1.0 O O26 1 0.951 0.343 0.999 1.0 O O27 1 0.376 0.639 0.762 1.0 O O28 1 0.671 0.987 0.049 1.0 O O29 1 0.632 0.766 0.379 1.0 O O30 1 0.766 0.378 0.638 1.0 O O31 1 0.959 0.275 0.365 1.0 O O32 1 0.496 0.900 0.686 1.0 O O33 1 0.983 0.046 0.679 1.0 O O34 1 0.683 0.501 0.898 1.0 O O35 1 0.890 0.688 0.504 1.0 [/CIF]

MgCo5SbO8

Cm

monoclinic

MgCo5SbO8 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(5), and two equivalent O(1) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Sb(1)O6 octahedra, corners with six equivalent Co(2)O6 octahedra, and a cornercorner with one Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-72°. In the second Co site, Co(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 CoO6 octahedra that share a cornercorner with one Co(4)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and an edgeedge with one Co(4)O4 tetrahedra. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(6) atoms. In the fourth Co site, Co(4) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form distorted CoO4 tetrahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, a cornercorner with one Co(1)O4 tetrahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-74°. Sb(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent Co(4)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and edges with four equivalent Co(2)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(2), one Co(3), and one Sb(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), two equivalent Co(2), and one Sb(1) atom. In the third O site, O(3) is bonded to one Co(1), one Co(3), one Co(4), and two equivalent Co(2) atoms to form OCo5 trigonal bipyramids that share corners with three equivalent O(4)MgCo3 tetrahedra and corners with two equivalent O(5)MgCo2Sb trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Co(4), and two equivalent Co(2) atoms to form distorted OMgCo3 tetrahedra that share corners with three equivalent O(3)Co5 trigonal bipyramids, a cornercorner with one O(5)MgCo2Sb trigonal pyramid, and an edgeedge with one O(5)MgCo2Sb trigonal pyramid. In the fifth O site, O(5) is bonded to one Mg(1), two equivalent Co(2), and one Sb(1) atom to form OMgCo2Sb trigonal pyramids that share a cornercorner with one O(4)MgCo3 tetrahedra, corners with two equivalent O(3)Co5 trigonal bipyramids, and an edgeedge with one O(4)MgCo3 tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Co(2), one Co(3), one Co(4), and one Sb(1) atom.

MgCo5SbO8 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(5), and two equivalent O(1) atoms. The Mg(1)-O(4) bond length is 1.93 Å. The Mg(1)-O(5) bond length is 1.97 Å. Both Mg(1)-O(1) bond lengths are 2.11 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Sb(1)O6 octahedra, corners with six equivalent Co(2)O6 octahedra, and a cornercorner with one Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-72°. The Co(1)-O(2) bond length is 2.02 Å. The Co(1)-O(3) bond length is 2.14 Å. Both Co(1)-O(1) bond lengths are 2.01 Å. In the second Co site, Co(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 CoO6 octahedra that share a cornercorner with one Co(4)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and an edgeedge with one Co(4)O4 tetrahedra. The Co(2)-O(1) bond length is 2.37 Å. The Co(2)-O(2) bond length is 2.18 Å. The Co(2)-O(3) bond length is 2.22 Å. The Co(2)-O(4) bond length is 2.06 Å. The Co(2)-O(5) bond length is 2.08 Å. The Co(2)-O(6) bond length is 2.25 Å. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(6) atoms. The Co(3)-O(3) bond length is 2.01 Å. Both Co(3)-O(1) bond lengths are 2.15 Å. Both Co(3)-O(6) bond lengths are 2.08 Å. In the fourth Co site, Co(4) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form distorted CoO4 tetrahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, a cornercorner with one Co(1)O4 tetrahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-74°. The Co(4)-O(3) bond length is 2.03 Å. The Co(4)-O(4) bond length is 1.98 Å. Both Co(4)-O(6) bond lengths are 1.99 Å. Sb(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent Co(4)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and edges with four equivalent Co(2)O6 octahedra. The Sb(1)-O(2) bond length is 2.11 Å. The Sb(1)-O(5) bond length is 2.14 Å. Both Sb(1)-O(1) bond lengths are 2.30 Å. Both Sb(1)-O(6) bond lengths are 2.06 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(2), one Co(3), and one Sb(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), two equivalent Co(2), and one Sb(1) atom. In the third O site, O(3) is bonded to one Co(1), one Co(3), one Co(4), and two equivalent Co(2) atoms to form OCo5 trigonal bipyramids that share corners with three equivalent O(4)MgCo3 tetrahedra and corners with two equivalent O(5)MgCo2Sb trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Co(4), and two equivalent Co(2) atoms to form distorted OMgCo3 tetrahedra that share corners with three equivalent O(3)Co5 trigonal bipyramids, a cornercorner with one O(5)MgCo2Sb trigonal pyramid, and an edgeedge with one O(5)MgCo2Sb trigonal pyramid. In the fifth O site, O(5) is bonded to one Mg(1), two equivalent Co(2), and one Sb(1) atom to form OMgCo2Sb trigonal pyramids that share a cornercorner with one O(4)MgCo3 tetrahedra, corners with two equivalent O(3)Co5 trigonal bipyramids, and an edgeedge with one O(4)MgCo3 tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Co(2), one Co(3), one Co(4), and one Sb(1) atom.

[CIF] data_MgCo5SbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.209 _cell_length_b 6.459 _cell_length_c 6.304 _cell_angle_alpha 60.795 _cell_angle_beta 59.492 _cell_angle_gamma 60.265 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCo5SbO8 _chemical_formula_sum 'Mg1 Co5 Sb1 O8' _cell_volume 179.488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.079 0.045 0.688 1.0 Co Co1 1 0.171 0.127 0.101 1.0 Co Co2 1 0.487 0.521 0.509 1.0 Co Co3 1 0.487 0.521 0.984 1.0 Co Co4 1 0.578 0.069 0.427 1.0 Co Co5 1 0.864 0.645 0.996 1.0 Sb Sb6 1 0.994 0.554 0.476 1.0 O O7 1 0.253 0.235 0.294 1.0 O O8 1 0.270 0.748 0.241 1.0 O O9 1 0.253 0.235 0.718 1.0 O O10 1 0.755 0.332 0.207 1.0 O O11 1 0.219 0.681 0.800 1.0 O O12 1 0.742 0.328 0.715 1.0 O O13 1 0.731 0.777 0.281 1.0 O O14 1 0.731 0.777 0.711 1.0 [/CIF]

Na5Fe2P2(CO7)2

P-1

triclinic

Na5Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), 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(1), one O(10), one O(2), one O(4), one O(5), and one O(7) atom. In the third Na site, Na(3) is bonded to one O(1), one O(10), one O(12), one O(14), one O(3), one O(6), and one O(8) atom to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one P(1)O4 tetrahedra, and a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(14), one O(4), one O(5), one O(7), and one O(9) atom. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(14), one O(3), one O(5), and one O(9) atom to form distorted FeO6 octahedra that share a cornercorner with one Na(3)O7 pentagonal bipyramid, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and a faceface with one Na(3)O7 pentagonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(4), one O(6), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one Na(3)O7 pentagonal bipyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(14), one O(8), 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 an edgeedge with one Na(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 39-51°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(13), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Na(3)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 39-45°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), and one C(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Na(5), and one C(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(5), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(4), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Na(1), one Na(3), one Na(5), one Fe(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Na(1), one Na(4), one Na(5), one Fe(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Fe(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(4), one Fe(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(5), one Fe(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(5), one Fe(2), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Fe(1), and one P(1) atom.

Na5Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(8), and one O(9) atom. The Na(1)-O(1) bond length is 2.55 Å. The Na(1)-O(2) bond length is 2.60 Å. The Na(1)-O(3) bond length is 2.32 Å. The Na(1)-O(6) bond length is 2.74 Å. The Na(1)-O(8) bond length is 2.47 Å. The Na(1)-O(9) bond length is 2.39 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(7) atom. The Na(2)-O(1) bond length is 2.93 Å. The Na(2)-O(10) bond length is 2.41 Å. The Na(2)-O(2) bond length is 2.43 Å. The Na(2)-O(4) bond length is 2.47 Å. The Na(2)-O(5) bond length is 2.45 Å. The Na(2)-O(7) bond length is 2.74 Å. In the third Na site, Na(3) is bonded to one O(1), one O(10), one O(12), one O(14), one O(3), one O(6), and one O(8) atom to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one P(1)O4 tetrahedra, and a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. The Na(3)-O(1) bond length is 2.35 Å. The Na(3)-O(10) bond length is 2.55 Å. The Na(3)-O(12) bond length is 2.33 Å. The Na(3)-O(14) bond length is 2.53 Å. The Na(3)-O(3) bond length is 2.52 Å. The Na(3)-O(6) bond length is 2.46 Å. The Na(3)-O(8) bond length is 2.80 Å. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(14), one O(4), one O(5), one O(7), and one O(9) atom. The Na(4)-O(1) bond length is 2.38 Å. The Na(4)-O(11) bond length is 2.38 Å. The Na(4)-O(14) bond length is 2.50 Å. The Na(4)-O(4) bond length is 2.55 Å. The Na(4)-O(5) bond length is 2.36 Å. The Na(4)-O(7) bond length is 2.65 Å. The Na(4)-O(9) bond length is 2.84 Å. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. The Na(5)-O(12) bond length is 2.34 Å. The Na(5)-O(13) bond length is 2.46 Å. The Na(5)-O(2) bond length is 2.23 Å. The Na(5)-O(3) bond length is 2.70 Å. The Na(5)-O(6) bond length is 2.53 Å. The Na(5)-O(7) bond length is 2.83 Å. The Na(5)-O(9) bond length is 2.46 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(14), one O(3), one O(5), and one O(9) atom to form distorted FeO6 octahedra that share a cornercorner with one Na(3)O7 pentagonal bipyramid, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and a faceface with one Na(3)O7 pentagonal bipyramid. The Fe(1)-O(10) bond length is 2.17 Å. The Fe(1)-O(12) bond length is 2.07 Å. The Fe(1)-O(14) bond length is 2.09 Å. The Fe(1)-O(3) bond length is 2.23 Å. The Fe(1)-O(5) bond length is 2.22 Å. The Fe(1)-O(9) bond length is 2.24 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(4), one O(6), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one Na(3)O7 pentagonal bipyramid. The Fe(2)-O(11) bond length is 1.97 Å. The Fe(2)-O(13) bond length is 1.99 Å. The Fe(2)-O(4) bond length is 2.17 Å. The Fe(2)-O(6) bond length is 2.25 Å. The Fe(2)-O(7) bond length is 2.06 Å. The Fe(2)-O(8) bond length is 2.00 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. The C(1)-O(2) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.32 Å. The C(1)-O(5) bond length is 1.30 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. The C(2)-O(1) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.30 Å. The C(2)-O(6) bond length is 1.31 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(14), one O(8), 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 an edgeedge with one Na(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 39-51°. The P(1)-O(11) bond length is 1.56 Å. The P(1)-O(14) bond length is 1.55 Å. The P(1)-O(8) bond length is 1.57 Å. The P(1)-O(9) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(12), one O(13), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Na(3)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 39-45°. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(12) bond length is 1.54 Å. The P(2)-O(13) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.57 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), and one C(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Na(5), and one C(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(5), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(4), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Na(1), one Na(3), one Na(5), one Fe(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Na(1), one Na(4), one Na(5), one Fe(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Fe(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(4), one Fe(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(5), one Fe(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(5), one Fe(2), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Fe(1), and one P(1) atom.

[CIF] data_Na5Fe2P2(CO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.392 _cell_length_b 8.451 _cell_length_c 8.523 _cell_angle_alpha 76.193 _cell_angle_beta 71.069 _cell_angle_gamma 107.283 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Fe2P2(CO7)2 _chemical_formula_sum 'Na10 Fe4 P4 C4 O28' _cell_volume 627.823 _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 0.913 0.693 0.564 1.0 Na Na1 1 0.924 0.230 0.046 1.0 Na Na2 1 0.737 0.995 0.500 1.0 Na Na3 1 0.741 0.740 0.258 1.0 Na Na4 1 0.732 0.253 0.762 1.0 Na Na5 1 0.268 0.747 0.238 1.0 Na Na6 1 0.259 0.260 0.742 1.0 Na Na7 1 0.263 0.005 0.500 1.0 Na Na8 1 0.087 0.307 0.436 1.0 Na Na9 1 0.076 0.770 0.954 1.0 Fe Fe10 1 0.652 0.311 0.432 1.0 Fe Fe11 1 0.646 0.797 0.946 1.0 Fe Fe12 1 0.354 0.203 0.054 1.0 Fe Fe13 1 0.348 0.689 0.568 1.0 P P14 1 0.584 0.564 0.689 1.0 P P15 1 0.577 0.055 0.186 1.0 P P16 1 0.416 0.436 0.311 1.0 P P17 1 0.423 0.945 0.814 1.0 C C18 1 0.940 0.481 0.277 1.0 C C19 1 0.934 0.980 0.773 1.0 C C20 1 0.066 0.020 0.227 1.0 C C21 1 0.060 0.519 0.723 1.0 O O22 1 0.924 0.937 0.311 1.0 O O23 1 0.919 0.434 0.795 1.0 O O24 1 0.875 0.326 0.411 1.0 O O25 1 0.870 0.839 0.919 1.0 O O26 1 0.855 0.541 0.219 1.0 O O27 1 0.843 0.029 0.716 1.0 O O28 1 0.673 0.976 0.073 1.0 O O29 1 0.675 0.680 0.767 1.0 O O30 1 0.687 0.488 0.586 1.0 O O31 1 0.677 0.159 0.260 1.0 O O32 1 0.566 0.587 0.164 1.0 O O33 1 0.571 0.092 0.664 1.0 O O34 1 0.539 0.182 0.058 1.0 O O35 1 0.552 0.690 0.556 1.0 O O36 1 0.461 0.818 0.942 1.0 O O37 1 0.448 0.310 0.444 1.0 O O38 1 0.429 0.908 0.336 1.0 O O39 1 0.434 0.413 0.836 1.0 O O40 1 0.323 0.841 0.740 1.0 O O41 1 0.313 0.512 0.414 1.0 O O42 1 0.325 0.320 0.233 1.0 O O43 1 0.327 0.024 0.927 1.0 O O44 1 0.157 0.971 0.284 1.0 O O45 1 0.145 0.459 0.781 1.0 O O46 1 0.130 0.161 0.081 1.0 O O47 1 0.125 0.674 0.589 1.0 O O48 1 0.081 0.566 0.205 1.0 O O49 1 0.076 0.063 0.689 1.0 [/CIF]

NaTe

Pbcn

orthorhombic

NaTe is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pbcn space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one Te(1), two equivalent Te(3), and four equivalent Te(2) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one Te(2), one Te(4), two equivalent Te(1), and two equivalent Te(3) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one Te(1), one Te(3), two equivalent Te(2), and two equivalent Te(4) atoms. There are four inequivalent Te sites. In the first Te site, Te(3) is bonded in a 7-coordinate geometry to one Na(3), two equivalent Na(1), two equivalent Na(2), one Te(2), and one Te(4) atom. In the second Te site, Te(4) is bonded in a 8-coordinate geometry to two equivalent Na(2), four equivalent Na(3), and two equivalent Te(3) atoms. In the third Te site, Te(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Na(3), and four equivalent Na(2) atoms. In the fourth Te site, Te(2) is bonded in a 8-coordinate geometry to one Na(2), two equivalent Na(3), four equivalent Na(1), and one Te(3) atom.

NaTe is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pbcn space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one Te(1), two equivalent Te(3), and four equivalent Te(2) atoms. The Na(1)-Te(1) bond length is 3.16 Å. There is one shorter (3.22 Å) and one longer (3.56 Å) Na(1)-Te(3) bond length. There are a spread of Na(1)-Te(2) bond distances ranging from 3.36-3.75 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one Te(2), one Te(4), two equivalent Te(1), and two equivalent Te(3) atoms. The Na(2)-Te(2) bond length is 3.57 Å. The Na(2)-Te(4) bond length is 3.25 Å. Both Na(2)-Te(1) bond lengths are 3.08 Å. There is one shorter (3.33 Å) and one longer (3.35 Å) Na(2)-Te(3) bond length. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one Te(1), one Te(3), two equivalent Te(2), and two equivalent Te(4) atoms. The Na(3)-Te(1) bond length is 3.12 Å. The Na(3)-Te(3) bond length is 3.16 Å. There is one shorter (3.17 Å) and one longer (3.36 Å) Na(3)-Te(2) bond length. There is one shorter (3.33 Å) and one longer (3.42 Å) Na(3)-Te(4) bond length. There are four inequivalent Te sites. In the first Te site, Te(3) is bonded in a 7-coordinate geometry to one Na(3), two equivalent Na(1), two equivalent Na(2), one Te(2), and one Te(4) atom. The Te(3)-Te(2) bond length is 2.85 Å. The Te(3)-Te(4) bond length is 3.08 Å. In the second Te site, Te(4) is bonded in a 8-coordinate geometry to two equivalent Na(2), four equivalent Na(3), and two equivalent Te(3) atoms. In the third Te site, Te(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Na(3), and four equivalent Na(2) atoms. In the fourth Te site, Te(2) is bonded in a 8-coordinate geometry to one Na(2), two equivalent Na(3), four equivalent Na(1), and one Te(3) atom.

[CIF] data_NaTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.165 _cell_length_b 9.920 _cell_length_c 15.936 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTe _chemical_formula_sum 'Na24 Te24' _cell_volume 1448.936 _cell_formula_units_Z 24 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.724 0.514 0.810 1.0 Na Na1 1 0.224 0.986 0.690 1.0 Na Na2 1 0.776 0.514 0.190 1.0 Na Na3 1 0.276 0.986 0.310 1.0 Na Na4 1 0.276 0.486 0.190 1.0 Na Na5 1 0.776 0.014 0.310 1.0 Na Na6 1 0.224 0.486 0.810 1.0 Na Na7 1 0.724 0.014 0.690 1.0 Na Na8 1 0.939 0.681 0.971 1.0 Na Na9 1 0.439 0.819 0.529 1.0 Na Na10 1 0.561 0.681 0.029 1.0 Na Na11 1 0.061 0.819 0.471 1.0 Na Na12 1 0.061 0.319 0.029 1.0 Na Na13 1 0.561 0.181 0.471 1.0 Na Na14 1 0.439 0.319 0.971 1.0 Na Na15 1 0.939 0.181 0.529 1.0 Na Na16 1 0.757 0.671 0.613 1.0 Na Na17 1 0.257 0.829 0.887 1.0 Na Na18 1 0.743 0.671 0.387 1.0 Na Na19 1 0.243 0.829 0.113 1.0 Na Na20 1 0.243 0.329 0.387 1.0 Na Na21 1 0.743 0.171 0.113 1.0 Na Na22 1 0.257 0.329 0.613 1.0 Na Na23 1 0.757 0.171 0.887 1.0 Te Te24 1 0.750 0.928 0.500 1.0 Te Te25 1 0.250 0.572 0.000 1.0 Te Te26 1 0.250 0.072 0.500 1.0 Te Te27 1 0.750 0.428 0.000 1.0 Te Te28 1 0.510 0.246 0.253 1.0 Te Te29 1 0.010 0.254 0.247 1.0 Te Te30 1 0.990 0.246 0.747 1.0 Te Te31 1 0.490 0.254 0.753 1.0 Te Te32 1 0.490 0.754 0.747 1.0 Te Te33 1 0.990 0.746 0.753 1.0 Te Te34 1 0.010 0.754 0.253 1.0 Te Te35 1 0.510 0.746 0.247 1.0 Te Te36 1 0.309 0.140 0.133 1.0 Te Te37 1 0.809 0.360 0.367 1.0 Te Te38 1 0.191 0.140 0.867 1.0 Te Te39 1 0.691 0.360 0.633 1.0 Te Te40 1 0.691 0.860 0.867 1.0 Te Te41 1 0.191 0.640 0.633 1.0 Te Te42 1 0.809 0.860 0.133 1.0 Te Te43 1 0.309 0.640 0.367 1.0 Te Te44 1 0.000 0.500 0.500 1.0 Te Te45 1 0.500 0.000 0.000 1.0 Te Te46 1 0.500 0.500 0.500 1.0 Te Te47 1 0.000 0.000 0.000 1.0 [/CIF]

OsHgPb2

Fm-3m

cubic

OsHgPb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Os(1) is bonded in a body-centered cubic geometry to eight equivalent Pb(1) atoms. Hg(1) is bonded in a body-centered cubic geometry to eight equivalent Pb(1) atoms. Pb(1) is bonded in a body-centered cubic geometry to four equivalent Os(1) and four equivalent Hg(1) atoms.

OsHgPb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Os(1) is bonded in a body-centered cubic geometry to eight equivalent Pb(1) atoms. All Os(1)-Pb(1) bond lengths are 3.12 Å. Hg(1) is bonded in a body-centered cubic geometry to eight equivalent Pb(1) atoms. All Hg(1)-Pb(1) bond lengths are 3.12 Å. Pb(1) is bonded in a body-centered cubic geometry to four equivalent Os(1) and four equivalent Hg(1) atoms.

[CIF] data_HgOsPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.088 _cell_length_b 5.088 _cell_length_c 5.088 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgOsPb2 _chemical_formula_sum 'Hg1 Os1 Pb2' _cell_volume 93.113 _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 Hg Hg0 1 0.000 0.000 0.000 1.0 Os Os1 1 0.500 0.500 0.500 1.0 Pb Pb2 1 0.750 0.750 0.750 1.0 Pb Pb3 1 0.250 0.250 0.250 1.0 [/CIF]

PuAl3

R-3m

trigonal

PuAl3 crystallizes in the trigonal R-3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded to six equivalent Al(1) and six equivalent Al(2) atoms to form PuAl12 cuboctahedra that share corners with six equivalent Pu(1)Al12 cuboctahedra, edges with six equivalent Al(1)Pu4Al8 cuboctahedra, faces with six equivalent Al(1)Pu4Al8 cuboctahedra, and faces with eight equivalent Pu(2)Al12 cuboctahedra. In the second Pu site, Pu(2) is bonded to three equivalent Al(1) and nine equivalent Al(2) atoms to form PuAl12 cuboctahedra that share corners with six equivalent Al(1)Pu4Al8 cuboctahedra, corners with nine equivalent Pu(2)Al12 cuboctahedra, edges with six equivalent Al(1)Pu4Al8 cuboctahedra, faces with three equivalent Pu(2)Al12 cuboctahedra, faces with three equivalent Al(1)Pu4Al8 cuboctahedra, and faces with four equivalent Pu(1)Al12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 10-coordinate geometry to one Pu(1), three equivalent Pu(2), two equivalent Al(1), and four equivalent Al(2) atoms. In the second Al site, Al(1) is bonded to two equivalent Pu(1), two equivalent Pu(2), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted AlPu4Al8 cuboctahedra that share corners with four equivalent Pu(2)Al12 cuboctahedra, corners with six equivalent Al(1)Pu4Al8 cuboctahedra, edges with two equivalent Pu(1)Al12 cuboctahedra, edges with four equivalent Pu(2)Al12 cuboctahedra, edges with four equivalent Al(1)Pu4Al8 cuboctahedra, faces with two equivalent Pu(1)Al12 cuboctahedra, faces with two equivalent Pu(2)Al12 cuboctahedra, and faces with four equivalent Al(1)Pu4Al8 cuboctahedra.

PuAl3 crystallizes in the trigonal R-3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded to six equivalent Al(1) and six equivalent Al(2) atoms to form PuAl12 cuboctahedra that share corners with six equivalent Pu(1)Al12 cuboctahedra, edges with six equivalent Al(1)Pu4Al8 cuboctahedra, faces with six equivalent Al(1)Pu4Al8 cuboctahedra, and faces with eight equivalent Pu(2)Al12 cuboctahedra. All Pu(1)-Al(1) bond lengths are 3.07 Å. All Pu(1)-Al(2) bond lengths are 3.04 Å. In the second Pu site, Pu(2) is bonded to three equivalent Al(1) and nine equivalent Al(2) atoms to form PuAl12 cuboctahedra that share corners with six equivalent Al(1)Pu4Al8 cuboctahedra, corners with nine equivalent Pu(2)Al12 cuboctahedra, edges with six equivalent Al(1)Pu4Al8 cuboctahedra, faces with three equivalent Pu(2)Al12 cuboctahedra, faces with three equivalent Al(1)Pu4Al8 cuboctahedra, and faces with four equivalent Pu(1)Al12 cuboctahedra. All Pu(2)-Al(1) bond lengths are 3.01 Å. There are three shorter (3.00 Å) and six longer (3.08 Å) Pu(2)-Al(2) bond lengths. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 10-coordinate geometry to one Pu(1), three equivalent Pu(2), two equivalent Al(1), and four equivalent Al(2) atoms. Both Al(2)-Al(1) bond lengths are 2.89 Å. There are two shorter (2.79 Å) and two longer (2.87 Å) Al(2)-Al(2) bond lengths. In the second Al site, Al(1) is bonded to two equivalent Pu(1), two equivalent Pu(2), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted AlPu4Al8 cuboctahedra that share corners with four equivalent Pu(2)Al12 cuboctahedra, corners with six equivalent Al(1)Pu4Al8 cuboctahedra, edges with two equivalent Pu(1)Al12 cuboctahedra, edges with four equivalent Pu(2)Al12 cuboctahedra, edges with four equivalent Al(1)Pu4Al8 cuboctahedra, faces with two equivalent Pu(1)Al12 cuboctahedra, faces with two equivalent Pu(2)Al12 cuboctahedra, and faces with four equivalent Al(1)Pu4Al8 cuboctahedra. All Al(1)-Al(1) bond lengths are 3.07 Å.

[CIF] data_PuAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.904 _cell_length_b 7.904 _cell_length_c 7.904 _cell_angle_alpha 45.779 _cell_angle_beta 45.779 _cell_angle_gamma 45.779 _symmetry_Int_Tables_number 1 _chemical_formula_structural PuAl3 _chemical_formula_sum 'Pu3 Al9' _cell_volume 231.197 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.000 0.000 0.000 1.0 Pu Pu1 1 0.219 0.219 0.219 1.0 Pu Pu2 1 0.781 0.781 0.781 1.0 Al Al3 1 0.500 0.500 0.000 1.0 Al Al4 1 0.500 0.000 0.500 1.0 Al Al5 1 0.000 0.500 0.500 1.0 Al Al6 1 0.746 0.293 0.293 1.0 Al Al7 1 0.293 0.293 0.746 1.0 Al Al8 1 0.293 0.746 0.293 1.0 Al Al9 1 0.707 0.254 0.707 1.0 Al Al10 1 0.254 0.707 0.707 1.0 Al Al11 1 0.707 0.707 0.254 1.0 [/CIF]

Ce7Ni3

Cmc2_1

orthorhombic

Ce7Ni3 crystallizes in the orthorhombic Cmc2_1 space group. There are five inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 3-coordinate geometry to one Ni(1) and two equivalent Ni(2) atoms. In the second Ce site, Ce(2) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. In the third Ce site, Ce(3) is bonded in a 3-coordinate geometry to one Ni(1) and three equivalent Ni(2) atoms. In the fourth Ce site, Ce(4) is bonded in a 2-coordinate geometry to four equivalent Ni(2) atoms. In the fifth Ce site, Ce(5) is bonded in a distorted L-shaped geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to one Ce(1), two equivalent Ce(2), two equivalent Ce(3), and four equivalent Ce(5) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ce(1), one Ce(2), two equivalent Ce(4), two equivalent Ce(5), and three equivalent Ce(3) atoms.

Ce7Ni3 crystallizes in the orthorhombic Cmc2_1 space group. There are five inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 3-coordinate geometry to one Ni(1) and two equivalent Ni(2) atoms. The Ce(1)-Ni(1) bond length is 2.93 Å. Both Ce(1)-Ni(2) bond lengths are 2.93 Å. In the second Ce site, Ce(2) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. There is one shorter (2.89 Å) and one longer (3.40 Å) Ce(2)-Ni(1) bond length. Both Ce(2)-Ni(2) bond lengths are 2.74 Å. In the third Ce site, Ce(3) is bonded in a 3-coordinate geometry to one Ni(1) and three equivalent Ni(2) atoms. The Ce(3)-Ni(1) bond length is 2.74 Å. There are a spread of Ce(3)-Ni(2) bond distances ranging from 2.74-3.40 Å. In the fourth Ce site, Ce(4) is bonded in a 2-coordinate geometry to four equivalent Ni(2) atoms. There are two shorter (2.78 Å) and two longer (3.32 Å) Ce(4)-Ni(2) bond lengths. In the fifth Ce site, Ce(5) is bonded in a distorted L-shaped geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. There is one shorter (2.77 Å) and one longer (3.32 Å) Ce(5)-Ni(1) bond length. There is one shorter (2.77 Å) and one longer (3.32 Å) Ce(5)-Ni(2) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to one Ce(1), two equivalent Ce(2), two equivalent Ce(3), and four equivalent Ce(5) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ce(1), one Ce(2), two equivalent Ce(4), two equivalent Ce(5), and three equivalent Ce(3) atoms.

[CIF] data_Ce7Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.988 _cell_length_b 9.463 _cell_length_c 9.463 _cell_angle_alpha 119.872 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce7Ni3 _chemical_formula_sum 'Ce14 Ni6' _cell_volume 464.942 _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 Ce Ce0 1 0.416 0.333 0.667 1.0 Ce Ce1 1 0.916 0.667 0.333 1.0 Ce Ce2 1 0.243 0.129 0.871 1.0 Ce Ce3 1 0.244 0.742 0.870 1.0 Ce Ce4 1 0.244 0.130 0.259 1.0 Ce Ce5 1 0.743 0.871 0.129 1.0 Ce Ce6 1 0.744 0.259 0.130 1.0 Ce Ce7 1 0.744 0.870 0.742 1.0 Ce Ce8 1 0.472 0.541 0.459 1.0 Ce Ce9 1 0.472 0.918 0.459 1.0 Ce Ce10 1 0.472 0.541 0.082 1.0 Ce Ce11 1 0.972 0.459 0.541 1.0 Ce Ce12 1 0.972 0.082 0.541 1.0 Ce Ce13 1 0.972 0.459 0.918 1.0 Ni Ni14 1 0.199 0.812 0.188 1.0 Ni Ni15 1 0.199 0.375 0.187 1.0 Ni Ni16 1 0.199 0.813 0.625 1.0 Ni Ni17 1 0.699 0.188 0.812 1.0 Ni Ni18 1 0.699 0.625 0.813 1.0 Ni Ni19 1 0.699 0.187 0.375 1.0 [/CIF]

LiWP2O7

P2_1

monoclinic

LiWP2O7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a see-saw-like geometry to one O(3), one O(5), one O(6), and one O(7) atom. W(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form WO6 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(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-51°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one W(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one W(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(2) atom.

LiWP2O7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a see-saw-like geometry to one O(3), one O(5), one O(6), and one O(7) atom. The Li(1)-O(3) bond length is 2.11 Å. The Li(1)-O(5) bond length is 2.02 Å. The Li(1)-O(6) bond length is 2.15 Å. The Li(1)-O(7) bond length is 2.01 Å. W(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form WO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The W(1)-O(1) bond length is 2.15 Å. The W(1)-O(3) bond length is 2.16 Å. The W(1)-O(4) bond length is 2.15 Å. The W(1)-O(5) bond length is 2.20 Å. The W(1)-O(6) bond length is 2.17 Å. The W(1)-O(7) bond length is 2.19 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-51°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.64 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-50°. The P(2)-O(2) bond length is 1.62 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.53 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one W(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one W(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(2) atom.

[CIF] data_LiP2WO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.624 _cell_length_b 4.991 _cell_length_c 7.161 _cell_angle_alpha 70.648 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiP2WO7 _chemical_formula_sum 'Li2 P4 W2 O14' _cell_volume 290.804 _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 0.888 0.200 0.324 1.0 Li Li1 1 0.388 0.800 0.676 1.0 P P2 1 0.462 0.795 0.079 1.0 P P3 1 0.067 0.597 0.530 1.0 P P4 1 0.567 0.403 0.470 1.0 P P5 1 0.962 0.205 0.921 1.0 W W6 1 0.247 0.214 0.273 1.0 W W7 1 0.747 0.786 0.727 1.0 O O8 1 0.314 0.625 0.077 1.0 O O9 1 0.585 0.597 0.240 1.0 O O10 1 0.046 0.138 0.118 1.0 O O11 1 0.431 0.060 0.133 1.0 O O12 1 0.210 0.792 0.495 1.0 O O13 1 0.914 0.763 0.506 1.0 O O14 1 0.065 0.401 0.405 1.0 O O15 1 0.565 0.599 0.595 1.0 O O16 1 0.414 0.237 0.494 1.0 O O17 1 0.710 0.208 0.505 1.0 O O18 1 0.931 0.940 0.867 1.0 O O19 1 0.546 0.862 0.882 1.0 O O20 1 0.085 0.403 0.760 1.0 O O21 1 0.814 0.375 0.923 1.0 [/CIF]

FeGe2

Cmce

orthorhombic

FeGe2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to four equivalent Ge(1) and four equivalent Ge(2) atoms. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to four equivalent Ge(1) and four equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), two equivalent Ge(1), and three equivalent Ge(2) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), two equivalent Ge(2), and three equivalent Ge(1) atoms.

FeGe2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to four equivalent Ge(1) and four equivalent Ge(2) atoms. There are two shorter (2.39 Å) and two longer (2.58 Å) Fe(1)-Ge(1) bond lengths. There are two shorter (2.41 Å) and two longer (2.51 Å) Fe(1)-Ge(2) bond lengths. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to four equivalent Ge(1) and four equivalent Ge(2) atoms. There are two shorter (2.40 Å) and two longer (2.46 Å) Fe(2)-Ge(1) bond lengths. There are two shorter (2.42 Å) and two longer (2.51 Å) Fe(2)-Ge(2) bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), two equivalent Ge(1), and three equivalent Ge(2) atoms. There is one shorter (2.66 Å) and one longer (2.68 Å) Ge(1)-Ge(1) bond length. There are a spread of Ge(1)-Ge(2) bond distances ranging from 2.62-2.71 Å. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), two equivalent Ge(2), and three equivalent Ge(1) atoms. There is one shorter (2.59 Å) and one longer (2.65 Å) Ge(2)-Ge(2) bond length.

[CIF] data_FeGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.579 _cell_length_b 6.579 _cell_length_c 8.170 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 104.976 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeGe2 _chemical_formula_sum 'Fe8 Ge16' _cell_volume 341.612 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.697 0.697 0.688 1.0 Fe Fe1 1 0.303 0.303 0.312 1.0 Fe Fe2 1 0.282 0.718 0.500 1.0 Fe Fe3 1 0.782 0.218 0.000 1.0 Fe Fe4 1 0.197 0.197 0.812 1.0 Fe Fe5 1 0.718 0.282 0.500 1.0 Fe Fe6 1 0.218 0.782 0.000 1.0 Fe Fe7 1 0.803 0.803 0.188 1.0 Ge Ge8 1 0.355 0.101 0.544 1.0 Ge Ge9 1 0.913 0.166 0.269 1.0 Ge Ge10 1 0.101 0.355 0.544 1.0 Ge Ge11 1 0.413 0.666 0.231 1.0 Ge Ge12 1 0.834 0.087 0.731 1.0 Ge Ge13 1 0.899 0.645 0.456 1.0 Ge Ge14 1 0.645 0.899 0.456 1.0 Ge Ge15 1 0.601 0.855 0.956 1.0 Ge Ge16 1 0.334 0.587 0.769 1.0 Ge Ge17 1 0.666 0.413 0.231 1.0 Ge Ge18 1 0.399 0.145 0.044 1.0 Ge Ge19 1 0.087 0.834 0.731 1.0 Ge Ge20 1 0.587 0.334 0.769 1.0 Ge Ge21 1 0.166 0.913 0.269 1.0 Ge Ge22 1 0.145 0.399 0.044 1.0 Ge Ge23 1 0.855 0.601 0.956 1.0 [/CIF]

Na2LiBe2F7

P-42_1m

tetragonal

Na2LiBe2F7 crystallizes in the tetragonal P-42_1m space group. Na(1) is bonded in a 8-coordinate geometry to one F(2), three equivalent F(3), and four equivalent F(1) atoms. Li(1) is bonded to four equivalent F(1) atoms to form LiF4 tetrahedra that share corners with four equivalent Be(1)F4 tetrahedra. Be(1) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form BeF4 tetrahedra that share a cornercorner with one Be(1)F4 tetrahedra and corners with two equivalent Li(1)F4 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Li(1), and one Be(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Be(1) atoms. In the third F site, F(3) is bonded in a distorted single-bond geometry to three equivalent Na(1) and one Be(1) atom.

Na2LiBe2F7 crystallizes in the tetragonal P-42_1m space group. Na(1) is bonded in a 8-coordinate geometry to one F(2), three equivalent F(3), and four equivalent F(1) atoms. The Na(1)-F(2) bond length is 2.42 Å. There is one shorter (2.44 Å) and two longer (2.70 Å) Na(1)-F(3) bond lengths. There are two shorter (2.38 Å) and two longer (2.67 Å) Na(1)-F(1) bond lengths. Li(1) is bonded to four equivalent F(1) atoms to form LiF4 tetrahedra that share corners with four equivalent Be(1)F4 tetrahedra. All Li(1)-F(1) bond lengths are 1.87 Å. Be(1) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form BeF4 tetrahedra that share a cornercorner with one Be(1)F4 tetrahedra and corners with two equivalent Li(1)F4 tetrahedra. The Be(1)-F(2) bond length is 1.62 Å. The Be(1)-F(3) bond length is 1.53 Å. Both Be(1)-F(1) bond lengths are 1.56 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Li(1), and one Be(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Be(1) atoms. In the third F site, F(3) is bonded in a distorted single-bond geometry to three equivalent Na(1) and one Be(1) atom.

[CIF] data_Na2LiBe2F7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.699 _cell_length_b 7.699 _cell_length_c 4.896 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2LiBe2F7 _chemical_formula_sum 'Na4 Li2 Be4 F14' _cell_volume 290.201 _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 0.832 0.668 0.495 1.0 Na Na1 1 0.332 0.832 0.505 1.0 Na Na2 1 0.668 0.168 0.505 1.0 Na Na3 1 0.168 0.332 0.495 1.0 Li Li4 1 0.500 0.500 0.000 1.0 Li Li5 1 0.000 0.000 0.000 1.0 Be Be6 1 0.860 0.360 0.929 1.0 Be Be7 1 0.360 0.140 0.071 1.0 Be Be8 1 0.140 0.640 0.929 1.0 Be Be9 1 0.640 0.860 0.071 1.0 F F10 1 0.583 0.686 0.207 1.0 F F11 1 0.417 0.314 0.207 1.0 F F12 1 0.314 0.583 0.793 1.0 F F13 1 0.686 0.417 0.793 1.0 F F14 1 0.000 0.500 0.819 1.0 F F15 1 0.500 0.000 0.181 1.0 F F16 1 0.358 0.142 0.759 1.0 F F17 1 0.858 0.358 0.241 1.0 F F18 1 0.142 0.642 0.241 1.0 F F19 1 0.642 0.858 0.759 1.0 F F20 1 0.083 0.814 0.793 1.0 F F21 1 0.186 0.083 0.207 1.0 F F22 1 0.814 0.917 0.207 1.0 F F23 1 0.917 0.186 0.793 1.0 [/CIF]

BaBiO3

Fm-3m

cubic

BaBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Bi(1)O6 octahedra, and faces with four equivalent Bi(2)O6 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Bi(2)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Bi site, Bi(2) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Ba(1), one Bi(1), and one Bi(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

BaBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Bi(1)O6 octahedra, and faces with four equivalent Bi(2)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Bi(2)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Bi(1)-O(1) bond lengths are 2.16 Å. In the second Bi site, Bi(2) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Bi(2)-O(1) bond lengths are 2.27 Å. O(1) is bonded to four equivalent Ba(1), one Bi(1), and one Bi(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_BaBiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.428 _cell_length_b 4.428 _cell_length_c 4.428 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBiO3 _chemical_formula_sum 'Ba1 Bi1 O3' _cell_volume 86.799 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.500 0.500 0.500 1.0 Bi Bi1 1 0.000 0.000 0.000 1.0 O O2 1 0.500 1.000 0.000 1.0 O O3 1 1.000 1.000 0.500 1.0 O O4 1 1.000 0.500 1.000 1.0 [/CIF]

Ti3AlN

Pm-3m

cubic

Ti3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Ti(1) is bonded in a linear geometry to four equivalent Al(1) and two equivalent N(1) atoms. Al(1) is bonded to twelve equivalent Ti(1) atoms to form AlTi12 cuboctahedra that share corners with twelve equivalent Al(1)Ti12 cuboctahedra, faces with six equivalent Al(1)Ti12 cuboctahedra, and faces with eight equivalent N(1)Ti6 octahedra. N(1) is bonded to six equivalent Ti(1) atoms to form NTi6 octahedra that share corners with six equivalent N(1)Ti6 octahedra and faces with eight equivalent Al(1)Ti12 cuboctahedra. The corner-sharing octahedra are not tilted.

Ti3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Ti(1) is bonded in a linear geometry to four equivalent Al(1) and two equivalent N(1) atoms. All Ti(1)-Al(1) bond lengths are 2.91 Å. Both Ti(1)-N(1) bond lengths are 2.06 Å. Al(1) is bonded to twelve equivalent Ti(1) atoms to form AlTi12 cuboctahedra that share corners with twelve equivalent Al(1)Ti12 cuboctahedra, faces with six equivalent Al(1)Ti12 cuboctahedra, and faces with eight equivalent N(1)Ti6 octahedra. N(1) is bonded to six equivalent Ti(1) atoms to form NTi6 octahedra that share corners with six equivalent N(1)Ti6 octahedra and faces with eight equivalent Al(1)Ti12 cuboctahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Ti3AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.117 _cell_length_b 4.117 _cell_length_c 4.117 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3AlN _chemical_formula_sum 'Ti3 Al1 N1' _cell_volume 69.782 _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 0.000 0.500 1.0 Ti Ti1 1 0.500 0.500 0.000 1.0 Ti Ti2 1 0.000 0.500 0.500 1.0 Al Al3 1 0.000 0.000 0.000 1.0 N N4 1 0.500 0.500 0.500 1.0 [/CIF]

Sc3Al

P6_3/mmc

hexagonal

Sc3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to eight equivalent Sc(1) and four equivalent Al(1) atoms to form distorted ScSc8Al4 cuboctahedra that share corners with four equivalent Al(1)Sc12 cuboctahedra, corners with fourteen equivalent Sc(1)Sc8Al4 cuboctahedra, edges with six equivalent Al(1)Sc12 cuboctahedra, edges with twelve equivalent Sc(1)Sc8Al4 cuboctahedra, faces with four equivalent Al(1)Sc12 cuboctahedra, and faces with sixteen equivalent Sc(1)Sc8Al4 cuboctahedra. Al(1) is bonded to twelve equivalent Sc(1) atoms to form AlSc12 cuboctahedra that share corners with six equivalent Al(1)Sc12 cuboctahedra, corners with twelve equivalent Sc(1)Sc8Al4 cuboctahedra, edges with eighteen equivalent Sc(1)Sc8Al4 cuboctahedra, faces with eight equivalent Al(1)Sc12 cuboctahedra, and faces with twelve equivalent Sc(1)Sc8Al4 cuboctahedra.

Sc3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to eight equivalent Sc(1) and four equivalent Al(1) atoms to form distorted ScSc8Al4 cuboctahedra that share corners with four equivalent Al(1)Sc12 cuboctahedra, corners with fourteen equivalent Sc(1)Sc8Al4 cuboctahedra, edges with six equivalent Al(1)Sc12 cuboctahedra, edges with twelve equivalent Sc(1)Sc8Al4 cuboctahedra, faces with four equivalent Al(1)Sc12 cuboctahedra, and faces with sixteen equivalent Sc(1)Sc8Al4 cuboctahedra. There are a spread of Sc(1)-Sc(1) bond distances ranging from 3.07-3.24 Å. There are two shorter (3.10 Å) and two longer (3.16 Å) Sc(1)-Al(1) bond lengths. Al(1) is bonded to twelve equivalent Sc(1) atoms to form AlSc12 cuboctahedra that share corners with six equivalent Al(1)Sc12 cuboctahedra, corners with twelve equivalent Sc(1)Sc8Al4 cuboctahedra, edges with eighteen equivalent Sc(1)Sc8Al4 cuboctahedra, faces with eight equivalent Al(1)Sc12 cuboctahedra, and faces with twelve equivalent Sc(1)Sc8Al4 cuboctahedra.

[CIF] data_Sc3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.312 _cell_length_b 6.312 _cell_length_c 5.080 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Al _chemical_formula_sum 'Sc6 Al2' _cell_volume 175.266 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.829 0.171 0.750 1.0 Sc Sc1 1 0.343 0.171 0.750 1.0 Sc Sc2 1 0.829 0.657 0.750 1.0 Sc Sc3 1 0.171 0.829 0.250 1.0 Sc Sc4 1 0.657 0.829 0.250 1.0 Sc Sc5 1 0.171 0.343 0.250 1.0 Al Al6 1 0.666 0.333 0.250 1.0 Al Al7 1 0.333 0.667 0.750 1.0 [/CIF]

Sr2AuN

Cmcm

orthorhombic

Sr2AuN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one Au(1) and four equivalent N(1) atoms. In the second Sr site, Sr(2) is bonded in a distorted L-shaped geometry to six equivalent Au(1) and two equivalent N(1) atoms. Au(1) is bonded in a 9-coordinate geometry to one Sr(1), six equivalent Sr(2), and two equivalent Au(1) atoms. N(1) is bonded to two equivalent Sr(2) and four equivalent Sr(1) atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 18°.

Sr2AuN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one Au(1) and four equivalent N(1) atoms. The Sr(1)-Au(1) bond length is 3.35 Å. There are two shorter (2.60 Å) and two longer (2.68 Å) Sr(1)-N(1) bond lengths. In the second Sr site, Sr(2) is bonded in a distorted L-shaped geometry to six equivalent Au(1) and two equivalent N(1) atoms. There are two shorter (3.30 Å) and four longer (3.47 Å) Sr(2)-Au(1) bond lengths. Both Sr(2)-N(1) bond lengths are 2.59 Å. Au(1) is bonded in a 9-coordinate geometry to one Sr(1), six equivalent Sr(2), and two equivalent Au(1) atoms. Both Au(1)-Au(1) bond lengths are 3.06 Å. N(1) is bonded to two equivalent Sr(2) and four equivalent Sr(1) atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 18°.

[CIF] data_Sr2AuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.792 _cell_length_b 9.792 _cell_length_c 5.305 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 157.670 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2AuN _chemical_formula_sum 'Sr4 Au2 N2' _cell_volume 193.227 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.214 0.786 0.750 1.0 Sr Sr1 1 0.786 0.214 0.250 1.0 Sr Sr2 1 0.601 0.399 0.250 1.0 Sr Sr3 1 0.399 0.601 0.750 1.0 Au Au4 1 0.040 0.960 0.750 1.0 Au Au5 1 0.960 0.040 0.250 1.0 N N6 1 0.193 0.807 0.250 1.0 N N7 1 0.807 0.193 0.750 1.0 [/CIF]

ErCu3Ga2

Cmmm

orthorhombic

ErCu3Ga2 crystallizes in the orthorhombic Cmmm space group. Er(1) is bonded in a 18-coordinate geometry to four equivalent Cu(2), six equivalent Cu(1), and eight equivalent Ga(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded to four equivalent Er(1), four equivalent Cu(1), and four equivalent Ga(1) atoms to form distorted CuEr4Ga4Cu4 cuboctahedra that share corners with eight equivalent Cu(2)Er4Ga4Cu4 cuboctahedra, corners with eight equivalent Ga(1)Er4Ga2Cu6 cuboctahedra, edges with two equivalent Cu(2)Er4Ga4Cu4 cuboctahedra, edges with eight equivalent Ga(1)Er4Ga2Cu6 cuboctahedra, faces with two equivalent Cu(2)Er4Ga4Cu4 cuboctahedra, and faces with eight equivalent Ga(1)Er4Ga2Cu6 cuboctahedra. In the second Cu site, Cu(1) is bonded in a 9-coordinate geometry to three equivalent Er(1), two equivalent Cu(2), and four equivalent Ga(1) atoms. Ga(1) is bonded to four equivalent Er(1), two equivalent Cu(2), four equivalent Cu(1), and two equivalent Ga(1) atoms to form distorted GaEr4Ga2Cu6 cuboctahedra that share corners with four equivalent Cu(2)Er4Ga4Cu4 cuboctahedra, corners with twelve equivalent Ga(1)Er4Ga2Cu6 cuboctahedra, edges with four equivalent Cu(2)Er4Ga4Cu4 cuboctahedra, edges with six equivalent Ga(1)Er4Ga2Cu6 cuboctahedra, faces with four equivalent Cu(2)Er4Ga4Cu4 cuboctahedra, and faces with six equivalent Ga(1)Er4Ga2Cu6 cuboctahedra.

ErCu3Ga2 crystallizes in the orthorhombic Cmmm space group. Er(1) is bonded in a 18-coordinate geometry to four equivalent Cu(2), six equivalent Cu(1), and eight equivalent Ga(1) atoms. All Er(1)-Cu(2) bond lengths are 3.28 Å. There are two shorter (2.93 Å) and four longer (2.94 Å) Er(1)-Cu(1) bond lengths. All Er(1)-Ga(1) bond lengths are 3.24 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded to four equivalent Er(1), four equivalent Cu(1), and four equivalent Ga(1) atoms to form distorted CuEr4Ga4Cu4 cuboctahedra that share corners with eight equivalent Cu(2)Er4Ga4Cu4 cuboctahedra, corners with eight equivalent Ga(1)Er4Ga2Cu6 cuboctahedra, edges with two equivalent Cu(2)Er4Ga4Cu4 cuboctahedra, edges with eight equivalent Ga(1)Er4Ga2Cu6 cuboctahedra, faces with two equivalent Cu(2)Er4Ga4Cu4 cuboctahedra, and faces with eight equivalent Ga(1)Er4Ga2Cu6 cuboctahedra. All Cu(2)-Cu(1) bond lengths are 2.47 Å. All Cu(2)-Ga(1) bond lengths are 2.52 Å. In the second Cu site, Cu(1) is bonded in a 9-coordinate geometry to three equivalent Er(1), two equivalent Cu(2), and four equivalent Ga(1) atoms. All Cu(1)-Ga(1) bond lengths are 2.53 Å. Ga(1) is bonded to four equivalent Er(1), two equivalent Cu(2), four equivalent Cu(1), and two equivalent Ga(1) atoms to form distorted GaEr4Ga2Cu6 cuboctahedra that share corners with four equivalent Cu(2)Er4Ga4Cu4 cuboctahedra, corners with twelve equivalent Ga(1)Er4Ga2Cu6 cuboctahedra, edges with four equivalent Cu(2)Er4Ga4Cu4 cuboctahedra, edges with six equivalent Ga(1)Er4Ga2Cu6 cuboctahedra, faces with four equivalent Cu(2)Er4Ga4Cu4 cuboctahedra, and faces with six equivalent Ga(1)Er4Ga2Cu6 cuboctahedra. Both Ga(1)-Ga(1) bond lengths are 2.58 Å.

[CIF] data_ErGa2Cu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.048 _cell_length_b 5.048 _cell_length_c 4.069 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 118.552 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErGa2Cu3 _chemical_formula_sum 'Er1 Ga2 Cu3' _cell_volume 91.067 _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 0.500 0.500 0.000 1.0 Ga Ga1 1 0.000 0.500 0.500 1.0 Ga Ga2 1 0.500 0.000 0.500 1.0 Cu Cu3 1 0.162 0.838 0.000 1.0 Cu Cu4 1 0.838 0.162 0.000 1.0 Cu Cu5 1 0.000 0.000 0.500 1.0 [/CIF]

In3Se

Pm-3m

cubic

In3Se is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. In(1) is bonded to eight equivalent In(1) and four equivalent Se(1) atoms to form distorted InIn8Se4 cuboctahedra that share corners with twelve equivalent In(1)In8Se4 cuboctahedra, edges with eight equivalent Se(1)In12 cuboctahedra, edges with sixteen equivalent In(1)In8Se4 cuboctahedra, faces with four equivalent Se(1)In12 cuboctahedra, and faces with fourteen equivalent In(1)In8Se4 cuboctahedra. Se(1) is bonded to twelve equivalent In(1) atoms to form distorted SeIn12 cuboctahedra that share corners with twelve equivalent Se(1)In12 cuboctahedra, edges with twenty-four equivalent In(1)In8Se4 cuboctahedra, faces with six equivalent Se(1)In12 cuboctahedra, and faces with twelve equivalent In(1)In8Se4 cuboctahedra.

In3Se is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. In(1) is bonded to eight equivalent In(1) and four equivalent Se(1) atoms to form distorted InIn8Se4 cuboctahedra that share corners with twelve equivalent In(1)In8Se4 cuboctahedra, edges with eight equivalent Se(1)In12 cuboctahedra, edges with sixteen equivalent In(1)In8Se4 cuboctahedra, faces with four equivalent Se(1)In12 cuboctahedra, and faces with fourteen equivalent In(1)In8Se4 cuboctahedra. All In(1)-In(1) bond lengths are 3.40 Å. All In(1)-Se(1) bond lengths are 3.40 Å. Se(1) is bonded to twelve equivalent In(1) atoms to form distorted SeIn12 cuboctahedra that share corners with twelve equivalent Se(1)In12 cuboctahedra, edges with twenty-four equivalent In(1)In8Se4 cuboctahedra, faces with six equivalent Se(1)In12 cuboctahedra, and faces with twelve equivalent In(1)In8Se4 cuboctahedra.

[CIF] data_In3Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.804 _cell_length_b 4.804 _cell_length_c 4.804 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In3Se _chemical_formula_sum 'In3 Se1' _cell_volume 110.852 _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 In In0 1 0.000 0.500 0.500 1.0 In In1 1 0.500 0.000 0.500 1.0 In In2 1 0.500 0.500 0.000 1.0 Se Se3 1 0.000 0.000 0.000 1.0 [/CIF]

Sr2PrNiO6

Fm-3m

cubic

Sr2PrNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Ni(1)O6 octahedra. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Pr(1), and one Ni(1) atom.

Sr2PrNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Ni(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.94 Å. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Pr(1)-O(1) bond lengths are 2.29 Å. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ni(1)-O(1) bond lengths are 1.86 Å. O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Pr(1), and one Ni(1) atom.

[CIF] data_Sr2PrNiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.864 _cell_length_b 5.864 _cell_length_c 5.864 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2PrNiO6 _chemical_formula_sum 'Sr2 Pr1 Ni1 O6' _cell_volume 142.590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 Pr Pr2 1 0.500 0.500 0.500 1.0 Ni Ni3 1 0.000 0.000 0.000 1.0 O O4 1 0.776 0.224 0.224 1.0 O O5 1 0.224 0.776 0.776 1.0 O O6 1 0.776 0.224 0.776 1.0 O O7 1 0.224 0.776 0.224 1.0 O O8 1 0.776 0.776 0.224 1.0 O O9 1 0.224 0.224 0.776 1.0 [/CIF]

NaFeP2O7

P2_1

monoclinic

NaFeP2O7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted NaO6 pentagonal pyramids that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, an edgeedge with one P(1)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share a cornercorner with one Na(1)O6 pentagonal pyramid, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Na(1)O6 pentagonal pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with two equivalent Na(1)O6 pentagonal pyramids, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one Na(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-49°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, a cornercorner with one Na(1)O6 pentagonal pyramid, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one Na(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 23-49°. There are seven 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(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one P(1), and one P(2) atom.

NaFeP2O7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted NaO6 pentagonal pyramids that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, an edgeedge with one P(1)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Na(1)-O(2) bond length is 2.56 Å. The Na(1)-O(3) bond length is 2.30 Å. The Na(1)-O(4) bond length is 2.55 Å. The Na(1)-O(5) bond length is 2.32 Å. The Na(1)-O(6) bond length is 2.43 Å. The Na(1)-O(7) bond length is 2.57 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share a cornercorner with one Na(1)O6 pentagonal pyramid, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Na(1)O6 pentagonal pyramids. The Fe(1)-O(1) bond length is 2.02 Å. The Fe(1)-O(2) bond length is 2.02 Å. The Fe(1)-O(3) bond length is 2.01 Å. The Fe(1)-O(4) bond length is 2.07 Å. The Fe(1)-O(5) bond length is 2.07 Å. The Fe(1)-O(6) bond length is 2.01 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with two equivalent Na(1)O6 pentagonal pyramids, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one Na(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-49°. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.64 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, a cornercorner with one Na(1)O6 pentagonal pyramid, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one Na(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 23-49°. The P(2)-O(1) bond length is 1.52 Å. The P(2)-O(2) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.63 Å. There are seven 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(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one P(1), and one P(2) atom.

[CIF] data_NaFeP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.905 _cell_length_b 7.168 _cell_length_c 8.257 _cell_angle_alpha 89.999 _cell_angle_beta 89.999 _cell_angle_gamma 107.108 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaFeP2O7 _chemical_formula_sum 'Na2 Fe2 P4 O14' _cell_volume 277.485 _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 0.228 0.737 0.915 1.0 Na Na1 1 0.772 0.263 0.415 1.0 Fe Fe2 1 0.781 0.265 0.999 1.0 Fe Fe3 1 0.219 0.735 0.499 1.0 P P4 1 0.385 0.496 0.194 1.0 P P5 1 0.615 0.504 0.694 1.0 P P6 1 0.231 0.113 0.765 1.0 P P7 1 0.769 0.887 0.265 1.0 O O8 1 0.033 0.827 0.309 1.0 O O9 1 0.967 0.173 0.809 1.0 O O10 1 0.158 0.927 0.663 1.0 O O11 1 0.842 0.073 0.163 1.0 O O12 1 0.158 0.453 0.061 1.0 O O13 1 0.842 0.547 0.561 1.0 O O14 1 0.264 0.502 0.364 1.0 O O15 1 0.736 0.498 0.864 1.0 O O16 1 0.418 0.634 0.687 1.0 O O17 1 0.582 0.366 0.187 1.0 O O18 1 0.592 0.909 0.414 1.0 O O19 1 0.408 0.091 0.914 1.0 O O20 1 0.570 0.720 0.147 1.0 O O21 1 0.430 0.280 0.647 1.0 [/CIF]

Y(CoO2)2

Imma

orthorhombic

Y(CoO2)2 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Y(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form YO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Y(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Y(1)O6 octahedra and corners with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Y(1), one Co(1), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Y(1), one Co(1), and one Co(2) atom.

Y(CoO2)2 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Y(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form YO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Y(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. Both Y(1)-O(1) bond lengths are 2.27 Å. All Y(1)-O(2) bond lengths are 2.24 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Y(1)O6 octahedra and corners with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. Both Co(1)-O(1) bond lengths are 1.94 Å. Both Co(1)-O(2) bond lengths are 1.91 Å. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. Both Co(2)-O(2) bond lengths are 2.13 Å. All Co(2)-O(1) bond lengths are 2.20 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Y(1), one Co(1), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Y(1), one Co(1), and one Co(2) atom.

[CIF] data_Y(CoO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.224 _cell_length_b 6.224 _cell_length_c 6.224 _cell_angle_alpha 120.675 _cell_angle_beta 116.685 _cell_angle_gamma 92.336 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(CoO2)2 _chemical_formula_sum 'Y2 Co4 O8' _cell_volume 173.492 _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 Y Y0 1 0.500 0.000 0.500 1.0 Y Y1 1 0.000 0.000 0.000 1.0 Co Co2 1 0.878 0.628 0.250 1.0 Co Co3 1 0.122 0.372 0.750 1.0 Co Co4 1 0.500 0.000 0.000 1.0 Co Co5 1 0.500 0.500 0.500 1.0 O O6 1 0.273 0.263 0.009 1.0 O O7 1 0.754 0.263 0.491 1.0 O O8 1 0.253 0.251 0.499 1.0 O O9 1 0.727 0.737 0.991 1.0 O O10 1 0.747 0.246 0.999 1.0 O O11 1 0.246 0.737 0.509 1.0 O O12 1 0.253 0.754 0.001 1.0 O O13 1 0.747 0.749 0.501 1.0 [/CIF]

RbNp3

I4/mmm

tetragonal

RbNp3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded to four equivalent Np(2) and eight equivalent Np(1) atoms to form RbNp12 cuboctahedra that share corners with four equivalent Rb(1)Np12 cuboctahedra, edges with eight equivalent Rb(1)Np12 cuboctahedra, edges with sixteen equivalent Np(1)Rb4Np8 cuboctahedra, faces with four equivalent Rb(1)Np12 cuboctahedra, and faces with eight equivalent Np(1)Rb4Np8 cuboctahedra. There are two inequivalent Np sites. In the first Np site, Np(1) is bonded to four equivalent Rb(1), four equivalent Np(1), and four equivalent Np(2) atoms to form distorted NpRb4Np8 cuboctahedra that share corners with twelve equivalent Np(1)Rb4Np8 cuboctahedra, edges with eight equivalent Rb(1)Np12 cuboctahedra, edges with eight equivalent Np(1)Rb4Np8 cuboctahedra, faces with four equivalent Rb(1)Np12 cuboctahedra, and faces with ten equivalent Np(1)Rb4Np8 cuboctahedra. In the second Np site, Np(2) is bonded in a distorted square co-planar geometry to four equivalent Rb(1) and eight equivalent Np(1) atoms.

RbNp3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded to four equivalent Np(2) and eight equivalent Np(1) atoms to form RbNp12 cuboctahedra that share corners with four equivalent Rb(1)Np12 cuboctahedra, edges with eight equivalent Rb(1)Np12 cuboctahedra, edges with sixteen equivalent Np(1)Rb4Np8 cuboctahedra, faces with four equivalent Rb(1)Np12 cuboctahedra, and faces with eight equivalent Np(1)Rb4Np8 cuboctahedra. All Rb(1)-Np(2) bond lengths are 3.39 Å. All Rb(1)-Np(1) bond lengths are 3.54 Å. There are two inequivalent Np sites. In the first Np site, Np(1) is bonded to four equivalent Rb(1), four equivalent Np(1), and four equivalent Np(2) atoms to form distorted NpRb4Np8 cuboctahedra that share corners with twelve equivalent Np(1)Rb4Np8 cuboctahedra, edges with eight equivalent Rb(1)Np12 cuboctahedra, edges with eight equivalent Np(1)Rb4Np8 cuboctahedra, faces with four equivalent Rb(1)Np12 cuboctahedra, and faces with ten equivalent Np(1)Rb4Np8 cuboctahedra. All Np(1)-Np(1) bond lengths are 3.39 Å. All Np(1)-Np(2) bond lengths are 3.54 Å. In the second Np site, Np(2) is bonded in a distorted square co-planar geometry to four equivalent Rb(1) and eight equivalent Np(1) atoms.

[CIF] data_RbNp3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.218 _cell_length_b 6.218 _cell_length_c 6.218 _cell_angle_alpha 134.586 _cell_angle_beta 134.586 _cell_angle_gamma 66.175 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNp3 _chemical_formula_sum 'Rb1 Np3' _cell_volume 120.044 _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 0.000 1.0 Np Np1 1 0.750 0.250 0.500 1.0 Np Np2 1 0.250 0.750 0.500 1.0 Np Np3 1 0.500 0.500 0.000 1.0 [/CIF]

CoCu2Sn

Fm-3m

cubic

CoCu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. Co(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Cu(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to four equivalent Co(1) and four equivalent Sn(1) atoms. Sn(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Cu(1) atoms.

CoCu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. Co(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Cu(1) atoms. All Co(1)-Cu(1) bond lengths are 2.62 Å. Cu(1) is bonded in a body-centered cubic geometry to four equivalent Co(1) and four equivalent Sn(1) atoms. All Cu(1)-Sn(1) bond lengths are 2.62 Å. Sn(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Cu(1) atoms.

[CIF] data_CoCu2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.286 _cell_length_b 4.286 _cell_length_c 4.286 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoCu2Sn _chemical_formula_sum 'Co1 Cu2 Sn1' _cell_volume 55.669 _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 0.500 0.500 1.0 Cu Cu1 1 0.750 0.750 0.750 1.0 Cu Cu2 1 0.250 0.250 0.250 1.0 Sn Sn3 1 0.000 0.000 0.000 1.0 [/CIF]

CdCr2S4

Fd-3m

cubic

CdCr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Cr(1) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Cd(1)S4 tetrahedra and edges with six equivalent Cr(1)S6 octahedra. Cd(1) is bonded to four equivalent S(1) atoms to form CdS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 60°. S(1) is bonded to three equivalent Cr(1) and one Cd(1) atom to form a mixture of distorted edge and corner-sharing SCr3Cd tetrahedra.

CdCr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Cr(1) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Cd(1)S4 tetrahedra and edges with six equivalent Cr(1)S6 octahedra. All Cr(1)-S(1) bond lengths are 2.42 Å. Cd(1) is bonded to four equivalent S(1) atoms to form CdS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cd(1)-S(1) bond lengths are 2.50 Å. S(1) is bonded to three equivalent Cr(1) and one Cd(1) atom to form a mixture of distorted edge and corner-sharing SCr3Cd tetrahedra.

[CIF] data_Cr2CdS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.275 _cell_length_b 7.275 _cell_length_c 7.275 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2CdS4 _chemical_formula_sum 'Cr4 Cd2 S8' _cell_volume 272.231 _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 0.125 0.125 0.625 1.0 Cr Cr1 1 0.125 0.625 0.125 1.0 Cr Cr2 1 0.625 0.125 0.125 1.0 Cr Cr3 1 0.125 0.125 0.125 1.0 Cd Cd4 1 0.750 0.750 0.750 1.0 Cd Cd5 1 0.500 0.500 0.500 1.0 S S6 1 0.360 0.360 0.360 1.0 S S7 1 0.329 0.890 0.890 1.0 S S8 1 0.890 0.890 0.329 1.0 S S9 1 0.890 0.329 0.890 1.0 S S10 1 0.360 0.360 0.921 1.0 S S11 1 0.360 0.921 0.360 1.0 S S12 1 0.890 0.890 0.890 1.0 S S13 1 0.921 0.360 0.360 1.0 [/CIF]

LiSr2Ta2(NO2)2

C2/m

monoclinic

LiSr2Ta2(NO2)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(1) atoms. Sr(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent O(1), and four equivalent O(2) atoms. Ta(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. N(1) is bonded to one Li(1), two equivalent Sr(1), and two equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing NSr2LiTa2 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Sr(1), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Ta(1) atoms.

LiSr2Ta2(NO2)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Li(1)-N(1) bond lengths are 2.03 Å. Both Li(1)-O(1) bond lengths are 2.02 Å. Sr(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent O(1), and four equivalent O(2) atoms. Both Sr(1)-N(1) bond lengths are 2.66 Å. There is one shorter (2.66 Å) and one longer (2.79 Å) Sr(1)-O(1) bond length. There are two shorter (2.77 Å) and two longer (3.07 Å) Sr(1)-O(2) bond lengths. Ta(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Both Ta(1)-N(1) bond lengths are 2.06 Å. Both Ta(1)-O(1) bond lengths are 2.03 Å. Both Ta(1)-O(2) bond lengths are 2.12 Å. N(1) is bonded to one Li(1), two equivalent Sr(1), and two equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing NSr2LiTa2 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Sr(1), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Ta(1) atoms.

[CIF] data_Sr2LiTa2(NO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.893 _cell_length_b 5.779 _cell_length_c 5.779 _cell_angle_alpha 89.139 _cell_angle_beta 119.808 _cell_angle_gamma 119.816 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2LiTa2(NO2)2 _chemical_formula_sum 'Sr2 Li1 Ta2 N2 O4' _cell_volume 140.949 _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 0.408 0.199 0.699 1.0 Sr Sr1 1 0.592 0.801 0.301 1.0 Li Li2 1 0.000 0.500 1.000 1.0 Ta Ta3 1 0.000 1.000 1.000 1.0 Ta Ta4 1 1.000 0.500 0.500 1.0 N N5 1 1.000 0.249 0.251 1.0 N N6 1 0.000 0.751 0.749 1.0 O O7 1 0.037 0.274 0.774 1.0 O O8 1 0.500 0.771 0.729 1.0 O O9 1 0.963 0.726 0.226 1.0 O O10 1 0.500 0.229 0.271 1.0 [/CIF]

Bi(PO3)4

P2_1

monoclinic

Bi(PO3)4 crystallizes in the monoclinic P2_1 space group. Bi(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(12), one O(4), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(1), one O(11), one O(3), and one O(9) atom to form corner-sharing PO4 tetrahedra. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(2), and one O(9) atom to form corner-sharing PO4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Bi(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Bi(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Bi(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Bi(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Bi(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Bi(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom.

Bi(PO3)4 crystallizes in the monoclinic P2_1 space group. Bi(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Bi(1)-O(10) bond length is 2.37 Å. The Bi(1)-O(11) bond length is 2.44 Å. The Bi(1)-O(2) bond length is 2.35 Å. The Bi(1)-O(3) bond length is 2.50 Å. The Bi(1)-O(5) bond length is 2.38 Å. The Bi(1)-O(6) bond length is 2.50 Å. The Bi(1)-O(7) bond length is 2.49 Å. The Bi(1)-O(8) bond length is 2.58 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form corner-sharing PO4 tetrahedra. The P(1)-O(1) bond length is 1.60 Å. The P(1)-O(4) bond length is 1.61 Å. The P(1)-O(7) bond length is 1.50 Å. The P(1)-O(8) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(12), one O(4), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. The P(2)-O(12) bond length is 1.61 Å. The P(2)-O(4) bond length is 1.60 Å. The P(2)-O(5) bond length is 1.50 Å. The P(2)-O(6) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(1), one O(11), one O(3), and one O(9) atom to form corner-sharing PO4 tetrahedra. The P(3)-O(1) bond length is 1.62 Å. The P(3)-O(11) bond length is 1.50 Å. The P(3)-O(3) bond length is 1.50 Å. The P(3)-O(9) bond length is 1.60 Å. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(2), and one O(9) atom to form corner-sharing PO4 tetrahedra. The P(4)-O(10) bond length is 1.50 Å. The P(4)-O(12) bond length is 1.62 Å. The P(4)-O(2) bond length is 1.50 Å. The P(4)-O(9) bond length is 1.61 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Bi(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Bi(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Bi(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Bi(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Bi(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Bi(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom.

[CIF] data_Bi(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.612 _cell_length_b 7.284 _cell_length_c 8.023 _cell_angle_alpha 87.625 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi(PO3)4 _chemical_formula_sum 'Bi2 P8 O24' _cell_volume 502.847 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.248 0.252 0.746 1.0 Bi Bi1 1 0.748 0.748 0.254 1.0 P P2 1 0.669 0.101 0.890 1.0 P P3 1 0.873 0.436 0.903 1.0 P P4 1 0.395 0.990 0.393 1.0 P P5 1 0.373 0.564 0.097 1.0 P P6 1 0.498 0.377 0.401 1.0 P P7 1 0.169 0.899 0.110 1.0 P P8 1 0.998 0.623 0.599 1.0 P P9 1 0.895 0.010 0.607 1.0 O O10 1 0.287 0.002 0.228 1.0 O O11 1 0.441 0.392 0.577 1.0 O O12 1 0.995 0.179 0.611 1.0 O O13 1 0.721 0.313 0.882 1.0 O O14 1 0.350 0.433 0.960 1.0 O O15 1 0.517 0.680 0.077 1.0 O O16 1 0.941 0.608 0.423 1.0 O O17 1 0.190 0.980 0.936 1.0 O O18 1 0.221 0.687 0.118 1.0 O O19 1 0.007 0.907 0.179 1.0 O O20 1 0.506 0.164 0.355 1.0 O O21 1 0.652 0.459 0.356 1.0 O O22 1 0.787 0.998 0.772 1.0 O O23 1 0.017 0.320 0.923 1.0 O O24 1 0.850 0.567 0.040 1.0 O O25 1 0.152 0.541 0.644 1.0 O O26 1 0.794 0.982 0.458 1.0 O O27 1 0.690 0.020 0.064 1.0 O O28 1 0.294 0.018 0.542 1.0 O O29 1 0.365 0.453 0.274 1.0 O O30 1 0.507 0.093 0.821 1.0 O O31 1 0.006 0.836 0.645 1.0 O O32 1 0.495 0.821 0.389 1.0 O O33 1 0.865 0.547 0.726 1.0 [/CIF]

BaCo2(PO4)2

P-3

trigonal

BaCo2(PO4)2 crystallizes in the trigonal P-3 space group. Ba(1) is bonded to six equivalent O(1) atoms to form BaO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra and corners with six equivalent P(1)O4 tetrahedra. Co(1) is bonded to one O(2) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Ba(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Ba(1)O6 octahedra and corners with four equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one Co(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Co(1) and one P(1) atom.

BaCo2(PO4)2 crystallizes in the trigonal P-3 space group. Ba(1) is bonded to six equivalent O(1) atoms to form BaO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra and corners with six equivalent P(1)O4 tetrahedra. All Ba(1)-O(1) bond lengths are 2.80 Å. Co(1) is bonded to one O(2) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Ba(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The Co(1)-O(2) bond length is 1.91 Å. All Co(1)-O(1) bond lengths are 1.99 Å. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Ba(1)O6 octahedra and corners with four equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. The P(1)-O(2) bond length is 1.52 Å. All P(1)-O(1) bond lengths are 1.57 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one Co(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Co(1) and one P(1) atom.

[CIF] data_BaCo2(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.404 _cell_length_b 5.404 _cell_length_c 8.152 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCo2(PO4)2 _chemical_formula_sum 'Ba1 Co2 P2 O8' _cell_volume 206.197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Co Co1 1 0.333 0.667 0.690 1.0 Co Co2 1 0.667 0.333 0.310 1.0 P P3 1 0.333 0.667 0.269 1.0 P P4 1 0.667 0.333 0.731 1.0 O O5 1 0.561 0.965 0.199 1.0 O O6 1 0.035 0.596 0.199 1.0 O O7 1 0.404 0.439 0.199 1.0 O O8 1 0.439 0.035 0.801 1.0 O O9 1 0.965 0.404 0.801 1.0 O O10 1 0.596 0.561 0.801 1.0 O O11 1 0.333 0.667 0.455 1.0 O O12 1 0.667 0.333 0.545 1.0 [/CIF]

Na5Cu3(PO4)4

P-1

triclinic

Na5Cu3(PO4)4 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2), two equivalent O(5), and four equivalent O(8) atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Na(1)O8 hexagonal bipyramids, edges with two equivalent Cu(2)O5 square pyramids, and edges with two equivalent P(2)O4 tetrahedra. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(3), one O(6), one O(8), and three equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(5), one O(6), and one O(7) atom to form CuO5 square pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and an edgeedge with one Na(1)O8 hexagonal bipyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Na(1)O8 hexagonal bipyramid and corners with two equivalent Cu(2)O5 square pyramids. 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 Na(1)O8 hexagonal bipyramid, corners with three equivalent Cu(2)O5 square pyramids, and an edgeedge with one Na(1)O8 hexagonal bipyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2), one Cu(1), one Cu(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Cu(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), three equivalent Na(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Cu(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(2), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Na(3), two equivalent Na(1), and one P(2) atom.

Na5Cu3(PO4)4 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2), two equivalent O(5), and four equivalent O(8) atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Na(1)O8 hexagonal bipyramids, edges with two equivalent Cu(2)O5 square pyramids, and edges with two equivalent P(2)O4 tetrahedra. Both Na(1)-O(2) bond lengths are 2.41 Å. Both Na(1)-O(5) bond lengths are 2.54 Å. There are two shorter (2.84 Å) and two longer (2.92 Å) Na(1)-O(8) bond lengths. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. The Na(2)-O(1) bond length is 2.74 Å. The Na(2)-O(3) bond length is 2.50 Å. The Na(2)-O(4) bond length is 2.46 Å. The Na(2)-O(5) bond length is 2.36 Å. The Na(2)-O(7) bond length is 2.28 Å. There is one shorter (2.49 Å) and one longer (2.83 Å) Na(2)-O(6) bond length. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(3), one O(6), one O(8), and three equivalent O(4) atoms. The Na(3)-O(3) bond length is 2.39 Å. The Na(3)-O(6) bond length is 2.52 Å. The Na(3)-O(8) bond length is 2.24 Å. There are a spread of Na(3)-O(4) bond distances ranging from 2.34-2.80 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Cu(1)-O(1) bond lengths are 2.07 Å. Both Cu(1)-O(3) bond lengths are 1.94 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(5), one O(6), and one O(7) atom to form CuO5 square pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and an edgeedge with one Na(1)O8 hexagonal bipyramid. The Cu(2)-O(1) bond length is 2.06 Å. The Cu(2)-O(2) bond length is 1.96 Å. The Cu(2)-O(5) bond length is 1.94 Å. The Cu(2)-O(6) bond length is 1.93 Å. The Cu(2)-O(7) bond length is 2.25 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Na(1)O8 hexagonal bipyramid and corners with two equivalent Cu(2)O5 square pyramids. The P(1)-O(1) bond length is 1.60 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.54 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 Na(1)O8 hexagonal bipyramid, corners with three equivalent Cu(2)O5 square pyramids, and an edgeedge with one Na(1)O8 hexagonal bipyramid. The P(2)-O(5) bond length is 1.59 Å. The P(2)-O(6) bond length is 1.60 Å. The P(2)-O(7) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.53 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2), one Cu(1), one Cu(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Cu(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), three equivalent Na(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Cu(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(2), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Na(3), two equivalent Na(1), and one P(2) atom.

[CIF] data_Na5Cu3(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.153 _cell_length_b 8.502 _cell_length_c 9.193 _cell_angle_alpha 116.132 _cell_angle_beta 89.512 _cell_angle_gamma 106.145 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Cu3(PO4)4 _chemical_formula_sum 'Na5 Cu3 P4 O16' _cell_volume 344.285 _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 0.000 0.500 1.0 Na Na1 1 0.788 0.536 0.756 1.0 Na Na2 1 0.212 0.464 0.244 1.0 Na Na3 1 0.164 0.353 0.864 1.0 Na Na4 1 0.836 0.647 0.136 1.0 Cu Cu5 1 0.000 0.000 0.000 1.0 Cu Cu6 1 0.348 0.750 0.707 1.0 Cu Cu7 1 0.652 0.250 0.293 1.0 P P8 1 0.571 0.183 0.931 1.0 P P9 1 0.429 0.817 0.069 1.0 P P10 1 0.778 0.694 0.477 1.0 P P11 1 0.222 0.306 0.523 1.0 O O12 1 0.763 0.174 0.062 1.0 O O13 1 0.237 0.826 0.938 1.0 O O14 1 0.528 0.010 0.766 1.0 O O15 1 0.472 0.990 0.234 1.0 O O16 1 0.298 0.201 0.003 1.0 O O17 1 0.702 0.799 0.997 1.0 O O18 1 0.703 0.356 0.909 1.0 O O19 1 0.297 0.644 0.091 1.0 O O20 1 0.472 0.695 0.496 1.0 O O21 1 0.528 0.305 0.504 1.0 O O22 1 0.761 0.500 0.325 1.0 O O23 1 0.239 0.500 0.675 1.0 O O24 1 0.918 0.727 0.637 1.0 O O25 1 0.082 0.273 0.363 1.0 O O26 1 0.913 0.826 0.407 1.0 O O27 1 0.087 0.174 0.593 1.0 [/CIF]

Li2Co3(P2O7)2

P-1

triclinic

Li2Co3(P2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent Co(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-71°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 52-64°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-64°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Co(1), one Co(2), and one P(2) atom to form distorted corner-sharing OLiCo2P tetrahedra. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Co(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar 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 trigonal planar geometry to one Li(1), one Co(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Co(1) and one P(1) atom.

Li2Co3(P2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent Co(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-71°. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-O(4) bond length is 2.02 Å. The Li(1)-O(5) bond length is 2.07 Å. The Li(1)-O(6) bond length is 2.05 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one Co(2)O6 octahedra. The Co(1)-O(1) bond length is 2.37 Å. The Co(1)-O(3) bond length is 2.31 Å. The Co(1)-O(5) bond length is 2.15 Å. The Co(1)-O(6) bond length is 2.19 Å. There is one shorter (2.07 Å) and one longer (2.08 Å) Co(1)-O(7) bond length. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. Both Co(2)-O(1) bond lengths are 2.20 Å. Both Co(2)-O(3) bond lengths are 2.12 Å. Both Co(2)-O(4) bond lengths are 2.24 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 52-64°. The P(1)-O(2) bond length is 1.62 Å. The P(1)-O(4) bond length is 1.52 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-64°. The P(2)-O(1) bond length is 1.55 Å. The P(2)-O(2) bond length is 1.59 Å. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.52 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Co(1), one Co(2), and one P(2) atom to form distorted corner-sharing OLiCo2P tetrahedra. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Co(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar 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 trigonal planar geometry to one Li(1), one Co(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Co(1) and one P(1) atom.

[CIF] data_Li2Co3(P2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.525 _cell_length_b 6.910 _cell_length_c 7.403 _cell_angle_alpha 74.461 _cell_angle_beta 82.368 _cell_angle_gamma 67.421 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Co3(P2O7)2 _chemical_formula_sum 'Li2 Co3 P4 O14' _cell_volume 251.279 _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 0.641 0.026 0.689 1.0 Li Li1 1 0.359 0.974 0.311 1.0 Co Co2 1 0.809 0.484 0.684 1.0 Co Co3 1 0.191 0.516 0.316 1.0 Co Co4 1 0.000 0.000 0.000 1.0 P P5 1 0.800 0.269 0.343 1.0 P P6 1 0.651 0.690 0.063 1.0 P P7 1 0.200 0.731 0.657 1.0 P P8 1 0.349 0.310 0.937 1.0 O O9 1 0.635 0.223 0.858 1.0 O O10 1 0.742 0.434 0.138 1.0 O O11 1 0.839 0.764 0.142 1.0 O O12 1 0.258 0.566 0.862 1.0 O O13 1 0.968 0.060 0.286 1.0 O O14 1 0.161 0.236 0.858 1.0 O O15 1 0.540 0.272 0.447 1.0 O O16 1 0.672 0.727 0.851 1.0 O O17 1 0.058 0.644 0.550 1.0 O O18 1 0.460 0.728 0.553 1.0 O O19 1 0.365 0.777 0.142 1.0 O O20 1 0.328 0.273 0.149 1.0 O O21 1 0.032 0.940 0.714 1.0 O O22 1 0.942 0.356 0.450 1.0 [/CIF]

MgSc4(Si2O7)2

R3m

trigonal

MgSc4(Si2O7)2 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 7-coordinate geometry to one O(5), three equivalent O(3), and three equivalent O(4) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one O(1), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Sc site, Sc(2) is bonded to one O(5), one O(6), three equivalent O(1), and three equivalent O(4) atoms to form distorted ScO8 hexagonal bipyramids that share edges with six equivalent Si(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form SiO6 octahedra that share corners with two equivalent Si(2)O6 octahedra, corners with four equivalent Si(1)O6 octahedra, and edges with two equivalent Sc(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 40-49°. In the second Si site, Si(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. There are six inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Sc(2), and two equivalent Si(1) atoms. In the second O site, O(5) is bonded to one Mg(1), one Sc(2), and three equivalent Sc(1) atoms to form a mixture of distorted edge and corner-sharing OMgSc4 trigonal bipyramids. In the third O site, O(6) is bonded in a rectangular see-saw-like geometry to one Sc(2) and three equivalent Sc(1) atoms. In the fourth O site, O(1) is bonded to one Sc(1), one Sc(2), and two equivalent Si(1) atoms to form distorted OSc2Si2 trigonal pyramids that share corners with four equivalent O(1)Sc2Si2 trigonal pyramids, edges with two equivalent O(2)Sc2Si2 tetrahedra, and an edgeedge with one O(5)MgSc4 trigonal bipyramid. In the fifth O site, O(2) is bonded to two equivalent Sc(1), one Si(1), and one Si(2) atom to form distorted OSc2Si2 tetrahedra that share corners with four equivalent O(2)Sc2Si2 tetrahedra, corners with two equivalent O(5)MgSc4 trigonal bipyramids, and edges with two equivalent O(1)Sc2Si2 trigonal pyramids. In the sixth O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Sc(1), one Si(1), and one Si(2) atom.

MgSc4(Si2O7)2 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 7-coordinate geometry to one O(5), three equivalent O(3), and three equivalent O(4) atoms. The Mg(1)-O(5) bond length is 1.96 Å. All Mg(1)-O(3) bond lengths are 2.27 Å. All Mg(1)-O(4) bond lengths are 2.01 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one O(1), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Sc(1)-O(1) bond length is 2.22 Å. The Sc(1)-O(5) bond length is 2.21 Å. The Sc(1)-O(6) bond length is 2.07 Å. Both Sc(1)-O(2) bond lengths are 2.17 Å. Both Sc(1)-O(3) bond lengths are 2.59 Å. In the second Sc site, Sc(2) is bonded to one O(5), one O(6), three equivalent O(1), and three equivalent O(4) atoms to form distorted ScO8 hexagonal bipyramids that share edges with six equivalent Si(1)O6 octahedra. The Sc(2)-O(5) bond length is 2.10 Å. The Sc(2)-O(6) bond length is 1.99 Å. All Sc(2)-O(1) bond lengths are 2.33 Å. All Sc(2)-O(4) bond lengths are 2.37 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form SiO6 octahedra that share corners with two equivalent Si(2)O6 octahedra, corners with four equivalent Si(1)O6 octahedra, and edges with two equivalent Sc(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 40-49°. The Si(1)-O(2) bond length is 1.87 Å. The Si(1)-O(3) bond length is 1.90 Å. Both Si(1)-O(1) bond lengths are 1.76 Å. Both Si(1)-O(4) bond lengths are 1.79 Å. In the second Si site, Si(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. All Si(2)-O(2) bond lengths are 1.88 Å. All Si(2)-O(3) bond lengths are 1.84 Å. There are six inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Sc(2), and two equivalent Si(1) atoms. In the second O site, O(5) is bonded to one Mg(1), one Sc(2), and three equivalent Sc(1) atoms to form a mixture of distorted edge and corner-sharing OMgSc4 trigonal bipyramids. In the third O site, O(6) is bonded in a rectangular see-saw-like geometry to one Sc(2) and three equivalent Sc(1) atoms. In the fourth O site, O(1) is bonded to one Sc(1), one Sc(2), and two equivalent Si(1) atoms to form distorted OSc2Si2 trigonal pyramids that share corners with four equivalent O(1)Sc2Si2 trigonal pyramids, edges with two equivalent O(2)Sc2Si2 tetrahedra, and an edgeedge with one O(5)MgSc4 trigonal bipyramid. In the fifth O site, O(2) is bonded to two equivalent Sc(1), one Si(1), and one Si(2) atom to form distorted OSc2Si2 tetrahedra that share corners with four equivalent O(2)Sc2Si2 tetrahedra, corners with two equivalent O(5)MgSc4 trigonal bipyramids, and edges with two equivalent O(1)Sc2Si2 trigonal pyramids. In the sixth O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Sc(1), one Si(1), and one Si(2) atom.

[CIF] data_MgSc4(Si2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.908 _cell_length_b 6.908 _cell_length_c 6.908 _cell_angle_alpha 57.370 _cell_angle_beta 57.370 _cell_angle_gamma 57.370 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc4(Si2O7)2 _chemical_formula_sum 'Mg1 Sc4 Si4 O14' _cell_volume 218.972 _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 0.238 0.238 0.238 1.0 Sc Sc1 1 0.961 0.526 0.961 1.0 Sc Sc2 1 0.526 0.961 0.961 1.0 Sc Sc3 1 0.961 0.961 0.526 1.0 Sc Sc4 1 0.003 0.003 0.003 1.0 Si Si5 1 0.506 0.998 0.506 1.0 Si Si6 1 0.998 0.506 0.506 1.0 Si Si7 1 0.506 0.506 0.998 1.0 Si Si8 1 0.505 0.505 0.505 1.0 O O9 1 0.423 0.820 0.820 1.0 O O10 1 0.175 0.576 0.576 1.0 O O11 1 0.820 0.423 0.820 1.0 O O12 1 0.820 0.820 0.423 1.0 O O13 1 0.425 0.425 0.834 1.0 O O14 1 0.425 0.834 0.425 1.0 O O15 1 0.188 0.575 0.188 1.0 O O16 1 0.576 0.175 0.576 1.0 O O17 1 0.124 0.124 0.124 1.0 O O18 1 0.887 0.887 0.887 1.0 O O19 1 0.834 0.425 0.425 1.0 O O20 1 0.576 0.576 0.175 1.0 O O21 1 0.188 0.188 0.575 1.0 O O22 1 0.575 0.188 0.188 1.0 [/CIF]

Li2Fe5(PO4)4

P-1

triclinic

Li2Fe5(PO4)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(6), and one O(8) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(7) atom. In the third Fe site, Fe(3) is bonded in a distorted linear geometry to two equivalent O(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the second P site, P(2) is bonded in a distorted L-shaped geometry to one O(3), one O(5), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Fe(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Li(1) and one P(2) atom.

Li2Fe5(PO4)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(6), and one O(8) atom. The Li(1)-O(1) bond length is 2.23 Å. The Li(1)-O(5) bond length is 2.41 Å. The Li(1)-O(6) bond length is 1.81 Å. The Li(1)-O(8) bond length is 2.27 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The Fe(1)-O(3) bond length is 1.76 Å. The Fe(1)-O(4) bond length is 1.58 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(7) atom. The Fe(2)-O(1) bond length is 2.32 Å. The Fe(2)-O(2) bond length is 2.04 Å. The Fe(2)-O(5) bond length is 2.07 Å. The Fe(2)-O(7) bond length is 2.35 Å. In the third Fe site, Fe(3) is bonded in a distorted linear geometry to two equivalent O(2) atoms. Both Fe(3)-O(2) bond lengths are 1.99 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. The P(1)-O(1) bond length is 2.41 Å. The P(1)-O(2) bond length is 1.38 Å. The P(1)-O(4) bond length is 1.52 Å. The P(1)-O(6) bond length is 1.61 Å. In the second P site, P(2) is bonded in a distorted L-shaped geometry to one O(3), one O(5), one O(7), and one O(8) atom. The P(2)-O(3) bond length is 2.01 Å. The P(2)-O(5) bond length is 2.25 Å. The P(2)-O(7) bond length is 1.29 Å. The P(2)-O(8) bond length is 1.25 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Fe(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Li(1) and one P(2) atom.

[CIF] data_Li2Fe5(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.038 _cell_length_b 8.158 _cell_length_c 5.298 _cell_angle_alpha 91.676 _cell_angle_beta 101.345 _cell_angle_gamma 109.003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Fe5(PO4)4 _chemical_formula_sum 'Li2 Fe5 P4 O16' _cell_volume 320.409 _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 0.702 0.379 0.938 1.0 Li Li1 1 0.298 0.621 0.062 1.0 Fe Fe2 1 0.331 0.362 0.593 1.0 Fe Fe3 1 0.216 0.907 0.743 1.0 Fe Fe4 1 0.669 0.638 0.407 1.0 Fe Fe5 1 0.784 0.093 0.257 1.0 Fe Fe6 1 0.000 0.000 0.000 1.0 P P7 1 0.573 0.862 0.793 1.0 P P8 1 0.030 0.621 0.297 1.0 P P9 1 0.970 0.379 0.703 1.0 P P10 1 0.427 0.138 0.207 1.0 O O11 1 0.494 0.123 0.774 1.0 O O12 1 0.265 0.099 0.032 1.0 O O13 1 0.130 0.237 0.676 1.0 O O14 1 0.506 0.877 0.226 1.0 O O15 1 0.619 0.733 0.631 1.0 O O16 1 0.041 0.668 0.795 1.0 O O17 1 0.432 0.674 0.818 1.0 O O18 1 0.169 0.650 0.484 1.0 O O19 1 0.831 0.350 0.516 1.0 O O20 1 0.959 0.332 0.205 1.0 O O21 1 0.381 0.267 0.369 1.0 O O22 1 0.870 0.763 0.324 1.0 O O23 1 0.899 0.258 0.829 1.0 O O24 1 0.568 0.326 0.182 1.0 O O25 1 0.735 0.901 0.968 1.0 O O26 1 0.101 0.742 0.171 1.0 [/CIF]

CH3BrClF

Pnma

orthorhombic

CH3BrClF is Indium-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CH3BrClF clusters. C(1) is bonded in a tetrahedral geometry to one H(1), two equivalent H(2), and one Cl(1) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. Br(1) is bonded in a distorted linear geometry to one Cl(1) and one F(1) atom. Cl(1) is bonded in a distorted single-bond geometry to one C(1) and one Br(1) atom. F(1) is bonded in a single-bond geometry to one Br(1) atom.

CH3BrClF is Indium-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CH3BrClF clusters. C(1) is bonded in a tetrahedral geometry to one H(1), two equivalent H(2), and one Cl(1) atom. The C(1)-H(1) bond length is 1.09 Å. Both C(1)-H(2) bond lengths are 1.09 Å. The C(1)-Cl(1) bond length is 1.80 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. Br(1) is bonded in a distorted linear geometry to one Cl(1) and one F(1) atom. The Br(1)-Cl(1) bond length is 2.54 Å. The Br(1)-F(1) bond length is 1.90 Å. Cl(1) is bonded in a distorted single-bond geometry to one C(1) and one Br(1) atom. F(1) is bonded in a single-bond geometry to one Br(1) atom.

[CIF] data_H3CBrClF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.037 _cell_length_b 7.335 _cell_length_c 10.068 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H3CBrClF _chemical_formula_sum 'H12 C4 Br4 Cl4 F4' _cell_volume 519.643 _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 H H0 1 0.007 0.750 0.261 1.0 H H1 1 0.493 0.750 0.761 1.0 H H2 1 0.993 0.250 0.739 1.0 H H3 1 0.507 0.250 0.239 1.0 H H4 1 0.122 0.627 0.127 1.0 H H5 1 0.378 0.873 0.627 1.0 H H6 1 0.878 0.127 0.873 1.0 H H7 1 0.622 0.373 0.373 1.0 H H8 1 0.878 0.373 0.873 1.0 H H9 1 0.622 0.127 0.373 1.0 H H10 1 0.122 0.873 0.127 1.0 H H11 1 0.378 0.627 0.627 1.0 C C12 1 0.123 0.750 0.189 1.0 C C13 1 0.377 0.750 0.689 1.0 C C14 1 0.877 0.250 0.811 1.0 C C15 1 0.623 0.250 0.311 1.0 Br Br16 1 0.584 0.750 0.096 1.0 Br Br17 1 0.916 0.750 0.596 1.0 Br Br18 1 0.416 0.250 0.904 1.0 Br Br19 1 0.084 0.250 0.404 1.0 Cl Cl20 1 0.340 0.750 0.282 1.0 Cl Cl21 1 0.160 0.750 0.782 1.0 Cl Cl22 1 0.660 0.250 0.718 1.0 Cl Cl23 1 0.840 0.250 0.218 1.0 F F24 1 0.763 0.750 0.956 1.0 F F25 1 0.737 0.750 0.456 1.0 F F26 1 0.237 0.250 0.044 1.0 F F27 1 0.263 0.250 0.544 1.0 [/CIF]

Na3CoCAsO7

P2_1/m

monoclinic

Na3CoCAsO7 crystallizes in the monoclinic P2_1/m 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(2), one O(3), two equivalent O(1), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Na(2)O7 pentagonal bipyramids, corners with two equivalent As(1)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Na(2)O7 pentagonal bipyramid, an edgeedge with one As(1)O4 tetrahedra, a faceface with one Co(1)O6 octahedra, and a faceface with one Na(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 58°. Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted CoO6 octahedra that share corners with two equivalent Na(2)O7 pentagonal bipyramids, corners with four equivalent As(1)O4 tetrahedra, edges with two equivalent Na(2)O7 pentagonal bipyramids, and faces with two equivalent Na(2)O7 pentagonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form AsO4 tetrahedra that share corners with four equivalent Co(1)O6 octahedra, corners with four equivalent Na(2)O7 pentagonal bipyramids, and edges with two equivalent Na(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Co(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), two equivalent Na(2), one Co(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Co(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Na(2), one Co(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Co(1), and one As(1) atom.

Na3CoCAsO7 crystallizes in the monoclinic P2_1/m 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(2), one O(3), two equivalent O(1), and two equivalent O(6) atoms. The Na(1)-O(2) bond length is 2.36 Å. The Na(1)-O(3) bond length is 2.57 Å. There is one shorter (2.47 Å) and one longer (2.79 Å) Na(1)-O(1) bond length. Both Na(1)-O(6) bond lengths are 2.48 Å. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Na(2)O7 pentagonal bipyramids, corners with two equivalent As(1)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Na(2)O7 pentagonal bipyramid, an edgeedge with one As(1)O4 tetrahedra, a faceface with one Co(1)O6 octahedra, and a faceface with one Na(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 58°. The Na(2)-O(1) bond length is 2.35 Å. The Na(2)-O(2) bond length is 2.70 Å. The Na(2)-O(3) bond length is 2.49 Å. The Na(2)-O(4) bond length is 2.50 Å. The Na(2)-O(5) bond length is 2.32 Å. There is one shorter (2.54 Å) and one longer (2.84 Å) Na(2)-O(6) bond length. Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted CoO6 octahedra that share corners with two equivalent Na(2)O7 pentagonal bipyramids, corners with four equivalent As(1)O4 tetrahedra, edges with two equivalent Na(2)O7 pentagonal bipyramids, and faces with two equivalent Na(2)O7 pentagonal bipyramids. The Co(1)-O(2) bond length is 2.20 Å. The Co(1)-O(3) bond length is 2.28 Å. The Co(1)-O(4) bond length is 2.10 Å. The Co(1)-O(5) bond length is 2.08 Å. Both Co(1)-O(6) bond lengths are 2.10 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.30 Å. As(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form AsO4 tetrahedra that share corners with four equivalent Co(1)O6 octahedra, corners with four equivalent Na(2)O7 pentagonal bipyramids, and edges with two equivalent Na(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-59°. The As(1)-O(4) bond length is 1.73 Å. The As(1)-O(5) bond length is 1.71 Å. Both As(1)-O(6) bond lengths are 1.73 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Co(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), two equivalent Na(2), one Co(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Co(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Na(2), one Co(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Co(1), and one As(1) atom.

[CIF] data_Na3CoAsCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.263 _cell_length_b 6.862 _cell_length_c 9.156 _cell_angle_alpha 90.001 _cell_angle_beta 88.932 _cell_angle_gamma 90.006 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3CoAsCO7 _chemical_formula_sum 'Na6 Co2 As2 C2 O14' _cell_volume 330.642 _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 As As0 1 0.298 0.750 0.583 1.0 As As1 1 0.702 0.250 0.417 1.0 C C2 1 0.273 0.250 0.941 1.0 C C3 1 0.727 0.750 0.059 1.0 Co Co4 1 0.217 0.250 0.659 1.0 Co Co5 1 0.783 0.750 0.341 1.0 Na Na6 1 0.238 0.750 0.919 1.0 Na Na7 1 0.762 0.250 0.081 1.0 Na Na8 1 0.749 0.996 0.741 1.0 Na Na9 1 0.749 0.504 0.741 1.0 Na Na10 1 0.251 0.496 0.259 1.0 Na Na11 1 0.251 0.004 0.259 1.0 O O12 1 0.708 0.750 0.918 1.0 O O13 1 0.292 0.250 0.082 1.0 O O14 1 0.050 0.250 0.880 1.0 O O15 1 0.950 0.750 0.120 1.0 O O16 1 0.474 0.250 0.856 1.0 O O17 1 0.526 0.750 0.144 1.0 O O18 1 0.624 0.750 0.553 1.0 O O19 1 0.376 0.250 0.447 1.0 O O20 1 0.846 0.250 0.583 1.0 O O21 1 0.154 0.750 0.417 1.0 O O22 1 0.222 0.947 0.693 1.0 O O23 1 0.221 0.553 0.693 1.0 O O24 1 0.779 0.447 0.307 1.0 O O25 1 0.778 0.053 0.307 1.0 [/CIF]

SHN1

Pnma

orthorhombic

SHN1 is Indium-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 293-40-3 molecules. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one H(3) and two equivalent S(1) atoms. In the second N site, N(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent S(2) atoms. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one H(1), one S(1), and one S(2) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one N(1) and one N(3) atom. In the second S site, S(2) is bonded in a water-like geometry to one N(2) and one N(3) atom.

SHN1 is Indium-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 293-40-3 molecules. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one H(3) and two equivalent S(1) atoms. The N(1)-H(3) bond length is 1.03 Å. Both N(1)-S(1) bond lengths are 1.69 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent S(2) atoms. The N(2)-H(2) bond length is 1.02 Å. Both N(2)-S(2) bond lengths are 1.68 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one H(1), one S(1), and one S(2) atom. The N(3)-H(1) bond length is 1.02 Å. The N(3)-S(1) bond length is 1.68 Å. The N(3)-S(2) bond length is 1.68 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one N(1) and one N(3) atom. In the second S site, S(2) is bonded in a water-like geometry to one N(2) and one N(3) atom.

[CIF] data_HSN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.964 _cell_length_b 8.334 _cell_length_c 12.611 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HSN _chemical_formula_sum 'H16 S16 N16' _cell_volume 731.956 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.023 0.260 0.446 1.0 H H1 1 0.523 0.240 0.554 1.0 H H2 1 0.477 0.760 0.054 1.0 H H3 1 0.977 0.740 0.946 1.0 H H4 1 0.977 0.740 0.554 1.0 H H5 1 0.477 0.760 0.446 1.0 H H6 1 0.523 0.240 0.946 1.0 H H7 1 0.023 0.260 0.054 1.0 H H8 1 0.647 0.806 0.750 1.0 H H9 1 0.147 0.694 0.250 1.0 H H10 1 0.853 0.306 0.750 1.0 H H11 1 0.353 0.194 0.250 1.0 H H12 1 0.293 0.652 0.750 1.0 H H13 1 0.793 0.848 0.250 1.0 H H14 1 0.207 0.152 0.750 1.0 H H15 1 0.707 0.348 0.250 1.0 S S16 1 0.758 0.135 0.368 1.0 S S17 1 0.258 0.365 0.632 1.0 S S18 1 0.742 0.635 0.132 1.0 S S19 1 0.242 0.865 0.868 1.0 S S20 1 0.242 0.865 0.632 1.0 S S21 1 0.742 0.635 0.368 1.0 S S22 1 0.258 0.365 0.868 1.0 S S23 1 0.758 0.135 0.132 1.0 S S24 1 0.173 0.039 0.368 1.0 S S25 1 0.673 0.461 0.632 1.0 S S26 1 0.327 0.539 0.132 1.0 S S27 1 0.827 0.961 0.868 1.0 S S28 1 0.827 0.961 0.632 1.0 S S29 1 0.327 0.539 0.368 1.0 S S30 1 0.673 0.461 0.868 1.0 S S31 1 0.173 0.039 0.132 1.0 N N32 1 0.719 0.225 0.250 1.0 N N33 1 0.219 0.275 0.750 1.0 N N34 1 0.781 0.725 0.250 1.0 N N35 1 0.281 0.775 0.750 1.0 N N36 1 0.260 0.100 0.250 1.0 N N37 1 0.760 0.400 0.750 1.0 N N38 1 0.240 0.600 0.250 1.0 N N39 1 0.740 0.900 0.750 1.0 N N40 1 0.989 0.158 0.095 1.0 N N41 1 0.489 0.342 0.905 1.0 N N42 1 0.511 0.658 0.405 1.0 N N43 1 0.011 0.842 0.595 1.0 N N44 1 0.011 0.842 0.905 1.0 N N45 1 0.511 0.658 0.095 1.0 N N46 1 0.489 0.342 0.595 1.0 N N47 1 0.989 0.158 0.405 1.0 [/CIF]

Er7Au2Te2

C2/m

monoclinic

Er7Au2Te2 crystallizes in the monoclinic C2/m space group. There are eight inequivalent Er sites. In the first Er site, Er(1) is bonded in a 5-coordinate geometry to two equivalent Au(2), one Te(1), and two equivalent Te(2) atoms. In the second Er site, Er(2) is bonded in a 4-coordinate geometry to two equivalent Au(2) and two equivalent Te(2) atoms. In the third Er site, Er(3) is bonded in a 3-coordinate geometry to one Au(1), two equivalent Au(2), and one Te(2) atom. In the fourth Er site, Er(4) is bonded in a 4-coordinate geometry to three equivalent Au(1) and two equivalent Te(1) atoms. In the fifth Er site, Er(5) is bonded in a 4-coordinate geometry to two equivalent Au(1) and two equivalent Te(1) atoms. In the sixth Er site, Er(6) is bonded in a 5-coordinate geometry to two equivalent Au(1), one Te(1), and two equivalent Te(2) atoms. In the seventh Er site, Er(7) is bonded in a square co-planar geometry to two equivalent Au(2) and two equivalent Te(2) atoms. In the eighth Er site, Er(8) is bonded in a square co-planar geometry to two equivalent Au(1) and two equivalent Te(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 9-coordinate geometry to one Er(3), one Er(8), two equivalent Er(5), two equivalent Er(6), and three equivalent Er(4) atoms. In the second Au site, Au(2) is bonded in a 7-coordinate geometry to one Er(7), two equivalent Er(1), two equivalent Er(2), and two equivalent Er(3) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 7-coordinate geometry to one Er(1), one Er(6), one Er(8), two equivalent Er(4), and two equivalent Er(5) atoms. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to one Er(3), one Er(7), two equivalent Er(1), two equivalent Er(2), and two equivalent Er(6) atoms.

Er7Au2Te2 crystallizes in the monoclinic C2/m space group. There are eight inequivalent Er sites. In the first Er site, Er(1) is bonded in a 5-coordinate geometry to two equivalent Au(2), one Te(1), and two equivalent Te(2) atoms. Both Er(1)-Au(2) bond lengths are 2.89 Å. The Er(1)-Te(1) bond length is 3.06 Å. Both Er(1)-Te(2) bond lengths are 3.16 Å. In the second Er site, Er(2) is bonded in a 4-coordinate geometry to two equivalent Au(2) and two equivalent Te(2) atoms. Both Er(2)-Au(2) bond lengths are 2.98 Å. Both Er(2)-Te(2) bond lengths are 3.23 Å. In the third Er site, Er(3) is bonded in a 3-coordinate geometry to one Au(1), two equivalent Au(2), and one Te(2) atom. The Er(3)-Au(1) bond length is 3.47 Å. Both Er(3)-Au(2) bond lengths are 2.89 Å. The Er(3)-Te(2) bond length is 3.08 Å. In the fourth Er site, Er(4) is bonded in a 4-coordinate geometry to three equivalent Au(1) and two equivalent Te(1) atoms. There are two shorter (2.95 Å) and one longer (3.75 Å) Er(4)-Au(1) bond length. Both Er(4)-Te(1) bond lengths are 3.18 Å. In the fifth Er site, Er(5) is bonded in a 4-coordinate geometry to two equivalent Au(1) and two equivalent Te(1) atoms. Both Er(5)-Au(1) bond lengths are 2.95 Å. Both Er(5)-Te(1) bond lengths are 3.17 Å. In the sixth Er site, Er(6) is bonded in a 5-coordinate geometry to two equivalent Au(1), one Te(1), and two equivalent Te(2) atoms. Both Er(6)-Au(1) bond lengths are 2.90 Å. The Er(6)-Te(1) bond length is 3.05 Å. Both Er(6)-Te(2) bond lengths are 3.26 Å. In the seventh Er site, Er(7) is bonded in a square co-planar geometry to two equivalent Au(2) and two equivalent Te(2) atoms. Both Er(7)-Au(2) bond lengths are 3.04 Å. Both Er(7)-Te(2) bond lengths are 3.17 Å. In the eighth Er site, Er(8) is bonded in a square co-planar geometry to two equivalent Au(1) and two equivalent Te(1) atoms. Both Er(8)-Au(1) bond lengths are 3.18 Å. Both Er(8)-Te(1) bond lengths are 3.05 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 9-coordinate geometry to one Er(3), one Er(8), two equivalent Er(5), two equivalent Er(6), and three equivalent Er(4) atoms. In the second Au site, Au(2) is bonded in a 7-coordinate geometry to one Er(7), two equivalent Er(1), two equivalent Er(2), and two equivalent Er(3) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 7-coordinate geometry to one Er(1), one Er(6), one Er(8), two equivalent Er(4), and two equivalent Er(5) atoms. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to one Er(3), one Er(7), two equivalent Er(1), two equivalent Er(2), and two equivalent Er(6) atoms.

[CIF] data_Er7(TeAu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.187 _cell_length_b 9.187 _cell_length_c 16.999 _cell_angle_alpha 76.066 _cell_angle_beta 76.066 _cell_angle_gamma 25.141 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er7(TeAu)2 _chemical_formula_sum 'Er14 Te4 Au4' _cell_volume 590.638 _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 0.001 0.001 0.666 1.0 Er Er1 1 0.999 0.999 0.334 1.0 Er Er2 1 0.174 0.174 0.472 1.0 Er Er3 1 0.826 0.826 0.528 1.0 Er Er4 1 0.191 0.191 0.680 1.0 Er Er5 1 0.809 0.809 0.320 1.0 Er Er6 1 0.338 0.338 0.983 1.0 Er Er7 1 0.662 0.662 0.017 1.0 Er Er8 1 0.575 0.575 0.830 1.0 Er Er9 1 0.425 0.425 0.170 1.0 Er Er10 1 0.779 0.779 0.807 1.0 Er Er11 1 0.221 0.221 0.193 1.0 Er Er12 1 0.500 0.500 0.500 1.0 Er Er13 1 0.000 0.000 0.000 1.0 Te Te14 1 0.066 0.066 0.150 1.0 Te Te15 1 0.934 0.934 0.850 1.0 Te Te16 1 0.366 0.366 0.661 1.0 Te Te17 1 0.634 0.634 0.339 1.0 Au Au18 1 0.170 0.170 0.888 1.0 Au Au19 1 0.830 0.830 0.112 1.0 Au Au20 1 0.383 0.383 0.398 1.0 Au Au21 1 0.617 0.617 0.602 1.0 [/CIF]

V3MnCu2(PO4)6

R3

trigonal

V3MnCu2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Mn(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. 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 V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-47°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(3), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom.

V3MnCu2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All V(1)-O(4) bond lengths are 1.96 Å. All V(1)-O(8) bond lengths are 1.89 Å. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All V(2)-O(2) bond lengths are 1.99 Å. All V(2)-O(5) bond lengths are 1.91 Å. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All V(3)-O(1) bond lengths are 1.91 Å. All V(3)-O(7) bond lengths are 1.99 Å. Mn(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Mn(1)-O(3) bond lengths are 1.96 Å. All Mn(1)-O(6) bond lengths are 2.06 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. All Cu(1)-O(2) bond lengths are 2.24 Å. All Cu(1)-O(6) bond lengths are 2.22 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. All Cu(2)-O(4) bond lengths are 2.28 Å. All Cu(2)-O(7) bond lengths are 2.26 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.56 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 V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-47°. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.53 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(3), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom.

[CIF] data_MnV3Cu2(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.568 _cell_length_b 8.588 _cell_length_c 8.588 _cell_angle_alpha 60.000 _cell_angle_beta 59.923 _cell_angle_gamma 59.923 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV3Cu2(PO4)6 _chemical_formula_sum 'Mn1 V3 Cu2 P6 O24' _cell_volume 446.277 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.572 0.143 0.143 1.0 V V1 1 0.071 0.643 0.643 1.0 V V2 1 0.427 0.858 0.858 1.0 V V3 1 0.927 0.358 0.358 1.0 Cu Cu4 1 0.999 0.000 0.000 1.0 Cu Cu5 1 0.499 0.500 0.500 1.0 P P6 1 0.250 0.250 0.541 1.0 P P7 1 0.250 0.959 0.250 1.0 P P8 1 0.250 0.541 0.959 1.0 P P9 1 0.751 0.459 0.040 1.0 P P10 1 0.751 0.040 0.749 1.0 P P11 1 0.751 0.749 0.459 1.0 O O12 1 0.067 0.123 0.305 1.0 O O13 1 0.067 0.505 0.123 1.0 O O14 1 0.067 0.305 0.505 1.0 O O15 1 0.238 0.083 0.737 1.0 O O16 1 0.433 0.196 0.384 1.0 O O17 1 0.253 0.418 0.564 1.0 O O18 1 0.238 0.942 0.083 1.0 O O19 1 0.253 0.765 0.418 1.0 O O20 1 0.568 0.622 0.004 1.0 O O21 1 0.253 0.564 0.765 1.0 O O22 1 0.769 0.266 0.050 1.0 O O23 1 0.568 0.004 0.807 1.0 O O24 1 0.433 0.987 0.196 1.0 O O25 1 0.238 0.737 0.942 1.0 O O26 1 0.740 0.445 0.234 1.0 O O27 1 0.433 0.384 0.987 1.0 O O28 1 0.740 0.234 0.581 1.0 O O29 1 0.769 0.050 0.914 1.0 O O30 1 0.740 0.581 0.445 1.0 O O31 1 0.568 0.807 0.622 1.0 O O32 1 0.769 0.914 0.266 1.0 O O33 1 0.932 0.687 0.502 1.0 O O34 1 0.932 0.502 0.879 1.0 O O35 1 0.932 0.879 0.687 1.0 [/CIF]

Na4AgCl5

Immm

orthorhombic

Na4AgCl5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form NaCl6 octahedra that share corners with two equivalent Na(2)Cl6 octahedra, corners with four equivalent Na(1)Cl6 octahedra, edges with three equivalent Na(1)Cl6 octahedra, edges with four equivalent Ag(1)Cl6 octahedra, and edges with five equivalent Na(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. In the second Na site, Na(2) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with two equivalent Na(1)Cl6 octahedra, corners with two equivalent Na(2)Cl6 octahedra, corners with two equivalent Ag(1)Cl6 octahedra, an edgeedge with one Ag(1)Cl6 octahedra, edges with five equivalent Na(1)Cl6 octahedra, and edges with six equivalent Na(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded to two equivalent Cl(3) and four equivalent Cl(2) atoms to form AgCl6 octahedra that share corners with two equivalent Ag(1)Cl6 octahedra, corners with four equivalent Na(2)Cl6 octahedra, edges with two equivalent Na(2)Cl6 octahedra, edges with two equivalent Ag(1)Cl6 octahedra, and edges with eight equivalent Na(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Na(1) and four equivalent Na(2) atoms to form ClNa6 octahedra that share corners with two equivalent Cl(2)Na4Ag2 octahedra, corners with two equivalent Cl(3)Na4Ag2 octahedra, corners with two equivalent Cl(1)Na6 octahedra, an edgeedge with one Cl(3)Na4Ag2 octahedra, edges with five equivalent Cl(2)Na4Ag2 octahedra, and edges with six equivalent Cl(1)Na6 octahedra. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(2) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Ag(1) atoms to form ClNa4Ag2 octahedra that share corners with two equivalent Cl(1)Na6 octahedra, corners with four equivalent Cl(2)Na4Ag2 octahedra, edges with three equivalent Cl(2)Na4Ag2 octahedra, edges with four equivalent Cl(3)Na4Ag2 octahedra, and edges with five equivalent Cl(1)Na6 octahedra. The corner-sharing octahedra are not tilted. In the third Cl site, Cl(3) is bonded to four equivalent Na(1) and two equivalent Ag(1) atoms to form ClNa4Ag2 octahedra that share corners with two equivalent Cl(3)Na4Ag2 octahedra, corners with four equivalent Cl(1)Na6 octahedra, edges with two equivalent Cl(3)Na4Ag2 octahedra, edges with two equivalent Cl(1)Na6 octahedra, and edges with eight equivalent Cl(2)Na4Ag2 octahedra. The corner-sharing octahedra are not tilted.

Na4AgCl5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form NaCl6 octahedra that share corners with two equivalent Na(2)Cl6 octahedra, corners with four equivalent Na(1)Cl6 octahedra, edges with three equivalent Na(1)Cl6 octahedra, edges with four equivalent Ag(1)Cl6 octahedra, and edges with five equivalent Na(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. Both Na(1)-Cl(1) bond lengths are 2.79 Å. Both Na(1)-Cl(2) bond lengths are 2.78 Å. Both Na(1)-Cl(3) bond lengths are 2.78 Å. In the second Na site, Na(2) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with two equivalent Na(1)Cl6 octahedra, corners with two equivalent Na(2)Cl6 octahedra, corners with two equivalent Ag(1)Cl6 octahedra, an edgeedge with one Ag(1)Cl6 octahedra, edges with five equivalent Na(1)Cl6 octahedra, and edges with six equivalent Na(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. Both Na(2)-Cl(2) bond lengths are 2.79 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Na(2)-Cl(1) bond lengths. Ag(1) is bonded to two equivalent Cl(3) and four equivalent Cl(2) atoms to form AgCl6 octahedra that share corners with two equivalent Ag(1)Cl6 octahedra, corners with four equivalent Na(2)Cl6 octahedra, edges with two equivalent Na(2)Cl6 octahedra, edges with two equivalent Ag(1)Cl6 octahedra, and edges with eight equivalent Na(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. Both Ag(1)-Cl(3) bond lengths are 2.78 Å. All Ag(1)-Cl(2) bond lengths are 2.79 Å. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Na(1) and four equivalent Na(2) atoms to form ClNa6 octahedra that share corners with two equivalent Cl(2)Na4Ag2 octahedra, corners with two equivalent Cl(3)Na4Ag2 octahedra, corners with two equivalent Cl(1)Na6 octahedra, an edgeedge with one Cl(3)Na4Ag2 octahedra, edges with five equivalent Cl(2)Na4Ag2 octahedra, and edges with six equivalent Cl(1)Na6 octahedra. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(2) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Ag(1) atoms to form ClNa4Ag2 octahedra that share corners with two equivalent Cl(1)Na6 octahedra, corners with four equivalent Cl(2)Na4Ag2 octahedra, edges with three equivalent Cl(2)Na4Ag2 octahedra, edges with four equivalent Cl(3)Na4Ag2 octahedra, and edges with five equivalent Cl(1)Na6 octahedra. The corner-sharing octahedra are not tilted. In the third Cl site, Cl(3) is bonded to four equivalent Na(1) and two equivalent Ag(1) atoms to form ClNa4Ag2 octahedra that share corners with two equivalent Cl(3)Na4Ag2 octahedra, corners with four equivalent Cl(1)Na6 octahedra, edges with two equivalent Cl(3)Na4Ag2 octahedra, edges with two equivalent Cl(1)Na6 octahedra, and edges with eight equivalent Cl(2)Na4Ag2 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Na4AgCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.426 _cell_length_b 10.426 _cell_length_c 10.426 _cell_angle_alpha 158.150 _cell_angle_beta 149.041 _cell_angle_gamma 38.215 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4AgCl5 _chemical_formula_sum 'Na4 Ag1 Cl5' _cell_volume 216.676 _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 0.599 0.599 0.000 1.0 Na Na1 1 0.200 0.200 0.000 1.0 Na Na2 1 0.800 0.800 0.000 1.0 Na Na3 1 0.401 0.401 0.000 1.0 Ag Ag4 1 0.000 0.000 0.000 1.0 Cl Cl5 1 0.300 0.800 0.500 1.0 Cl Cl6 1 0.900 0.400 0.500 1.0 Cl Cl7 1 0.500 0.000 0.500 1.0 Cl Cl8 1 0.100 0.600 0.500 1.0 Cl Cl9 1 0.700 0.200 0.500 1.0 [/CIF]

Cs3B6H12S4Br

P6_3mc

hexagonal

Cs3B6H12S4Br crystallizes in the hexagonal P6_3mc space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent H(2), two equivalent H(3), four equivalent H(1), and two equivalent Br(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent H(1), one S(1), and one S(2) atom to form corner-sharing BH2S2 tetrahedra. In the second B site, B(2) is bonded to one H(2), one H(3), and two equivalent S(1) atoms to form corner-sharing BH2S2 tetrahedra. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(2) atom. In the second H site, H(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(1) atom. In the third H site, H(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one B(1) and two equivalent B(2) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to three equivalent B(1) atoms. Br(1) is bonded to six equivalent Cs(1) atoms to form face-sharing BrCs6 octahedra.

Cs3B6H12S4Br crystallizes in the hexagonal P6_3mc space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent H(2), two equivalent H(3), four equivalent H(1), and two equivalent Br(1) atoms. Both Cs(1)-H(2) bond lengths are 3.35 Å. Both Cs(1)-H(3) bond lengths are 3.28 Å. There are two shorter (3.14 Å) and two longer (3.19 Å) Cs(1)-H(1) bond lengths. There is one shorter (3.62 Å) and one longer (3.65 Å) Cs(1)-Br(1) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent H(1), one S(1), and one S(2) atom to form corner-sharing BH2S2 tetrahedra. Both B(1)-H(1) bond lengths are 1.21 Å. The B(1)-S(1) bond length is 1.93 Å. The B(1)-S(2) bond length is 1.93 Å. In the second B site, B(2) is bonded to one H(2), one H(3), and two equivalent S(1) atoms to form corner-sharing BH2S2 tetrahedra. The B(2)-H(2) bond length is 1.22 Å. The B(2)-H(3) bond length is 1.22 Å. Both B(2)-S(1) bond lengths are 1.93 Å. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(2) atom. In the second H site, H(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(1) atom. In the third H site, H(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one B(1) and two equivalent B(2) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to three equivalent B(1) atoms. Br(1) is bonded to six equivalent Cs(1) atoms to form face-sharing BrCs6 octahedra.

[CIF] data_Cs3B6H12S4Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.541 _cell_length_b 10.541 _cell_length_c 8.829 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3B6H12S4Br _chemical_formula_sum 'Cs6 B12 H24 S8 Br2' _cell_volume 849.580 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.683 0.842 0.749 1.0 Cs Cs1 1 0.158 0.842 0.749 1.0 Cs Cs2 1 0.158 0.317 0.749 1.0 Cs Cs3 1 0.317 0.158 0.249 1.0 Cs Cs4 1 0.842 0.158 0.249 1.0 Cs Cs5 1 0.842 0.683 0.249 1.0 B B6 1 0.765 0.235 0.621 1.0 B B7 1 0.765 0.530 0.621 1.0 B B8 1 0.470 0.235 0.621 1.0 B B9 1 0.235 0.765 0.121 1.0 B B10 1 0.235 0.470 0.121 1.0 B B11 1 0.530 0.765 0.121 1.0 B B12 1 0.570 0.430 0.912 1.0 B B13 1 0.570 0.139 0.912 1.0 B B14 1 0.861 0.430 0.912 1.0 B B15 1 0.430 0.570 0.412 1.0 B B16 1 0.430 0.861 0.412 1.0 B B17 1 0.139 0.570 0.412 1.0 H H18 1 0.698 0.109 0.578 1.0 H H19 1 0.891 0.589 0.578 1.0 H H20 1 0.411 0.302 0.578 1.0 H H21 1 0.891 0.302 0.578 1.0 H H22 1 0.411 0.109 0.578 1.0 H H23 1 0.698 0.589 0.578 1.0 H H24 1 0.302 0.891 0.078 1.0 H H25 1 0.109 0.411 0.078 1.0 H H26 1 0.589 0.698 0.078 1.0 H H27 1 0.109 0.698 0.078 1.0 H H28 1 0.589 0.891 0.078 1.0 H H29 1 0.302 0.411 0.078 1.0 H H30 1 0.506 0.494 0.872 1.0 H H31 1 0.506 0.011 0.872 1.0 H H32 1 0.989 0.494 0.872 1.0 H H33 1 0.494 0.506 0.372 1.0 H H34 1 0.494 0.989 0.372 1.0 H H35 1 0.011 0.506 0.372 1.0 H H36 1 0.576 0.424 0.050 1.0 H H37 1 0.576 0.152 0.050 1.0 H H38 1 0.848 0.424 0.050 1.0 H H39 1 0.424 0.576 0.550 1.0 H H40 1 0.424 0.848 0.550 1.0 H H41 1 0.152 0.576 0.550 1.0 S S42 1 0.769 0.231 0.840 1.0 S S43 1 0.769 0.537 0.840 1.0 S S44 1 0.463 0.231 0.840 1.0 S S45 1 0.231 0.769 0.340 1.0 S S46 1 0.231 0.463 0.340 1.0 S S47 1 0.537 0.769 0.340 1.0 S S48 1 0.667 0.333 0.540 1.0 S S49 1 0.333 0.667 0.040 1.0 Br Br50 1 0.000 0.000 0.502 1.0 Br Br51 1 0.000 0.000 0.002 1.0 [/CIF]

BaNb4(FeO7)2

C2/c

monoclinic

BaNb4(FeO7)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form NbO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and a cornercorner with one Nb(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-57°. In the second Nb site, Nb(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form NbO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and a cornercorner with one Nb(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-44°. 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(5) atoms to form FeO6 octahedra that share corners with two equivalent Nb(2)O4 tetrahedra and corners with four equivalent Nb(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Nb(1)O4 tetrahedra and corners with four equivalent Nb(2)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Ba(1), one Nb(1), and one Fe(2) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Fe(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(2), and one Fe(1) atom. In the fifth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(2), and one Fe(2) atom. In the sixth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(2), and one Fe(2) atom. In the seventh O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Nb(1), and one Fe(1) atom.

BaNb4(FeO7)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. Both Ba(1)-O(1) bond lengths are 3.07 Å. Both Ba(1)-O(2) bond lengths are 3.21 Å. Both Ba(1)-O(5) bond lengths are 3.45 Å. Both Ba(1)-O(6) bond lengths are 3.18 Å. Both Ba(1)-O(7) bond lengths are 3.16 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form NbO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and a cornercorner with one Nb(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-57°. The Nb(1)-O(1) bond length is 1.87 Å. The Nb(1)-O(2) bond length is 1.83 Å. The Nb(1)-O(3) bond length is 1.85 Å. The Nb(1)-O(4) bond length is 1.96 Å. In the second Nb site, Nb(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form NbO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and a cornercorner with one Nb(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-44°. The Nb(2)-O(4) bond length is 1.92 Å. The Nb(2)-O(5) bond length is 1.87 Å. The Nb(2)-O(6) bond length is 1.83 Å. The Nb(2)-O(7) bond length is 1.86 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(5) atoms to form FeO6 octahedra that share corners with two equivalent Nb(2)O4 tetrahedra and corners with four equivalent Nb(1)O4 tetrahedra. Both Fe(1)-O(1) bond lengths are 2.21 Å. Both Fe(1)-O(3) bond lengths are 1.97 Å. Both Fe(1)-O(5) bond lengths are 2.06 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Nb(1)O4 tetrahedra and corners with four equivalent Nb(2)O4 tetrahedra. Both Fe(2)-O(2) bond lengths are 2.00 Å. Both Fe(2)-O(6) bond lengths are 2.02 Å. Both Fe(2)-O(7) bond lengths are 2.02 Å. There are seven inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Ba(1), one Nb(1), and one Fe(2) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Fe(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(2), and one Fe(1) atom. In the fifth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(2), and one Fe(2) atom. In the sixth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(2), and one Fe(2) atom. In the seventh O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Nb(1), and one Fe(1) atom.

[CIF] data_BaNb4(FeO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.213 _cell_length_b 8.213 _cell_length_c 10.959 _cell_angle_alpha 82.889 _cell_angle_beta 82.889 _cell_angle_gamma 88.429 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNb4(FeO7)2 _chemical_formula_sum 'Ba2 Nb8 Fe4 O28' _cell_volume 727.875 _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 0.500 0.000 0.500 1.0 Ba Ba1 1 0.000 0.500 0.000 1.0 Nb Nb2 1 0.127 0.753 0.555 1.0 Nb Nb3 1 0.247 0.873 0.945 1.0 Nb Nb4 1 0.873 0.247 0.445 1.0 Nb Nb5 1 0.753 0.127 0.055 1.0 Nb Nb6 1 0.755 0.669 0.710 1.0 Nb Nb7 1 0.331 0.245 0.790 1.0 Nb Nb8 1 0.245 0.331 0.290 1.0 Nb Nb9 1 0.669 0.755 0.210 1.0 Fe Fe10 1 0.951 0.049 0.750 1.0 Fe Fe11 1 0.049 0.951 0.250 1.0 Fe Fe12 1 0.500 0.500 0.500 1.0 Fe Fe13 1 0.500 0.500 0.000 1.0 O O14 1 0.144 0.953 0.618 1.0 O O15 1 0.047 0.856 0.882 1.0 O O16 1 0.856 0.047 0.382 1.0 O O17 1 0.953 0.144 0.118 1.0 O O18 1 0.326 0.650 0.568 1.0 O O19 1 0.350 0.674 0.932 1.0 O O20 1 0.674 0.350 0.432 1.0 O O21 1 0.650 0.326 0.068 1.0 O O22 1 0.104 0.791 0.389 1.0 O O23 1 0.209 0.896 0.111 1.0 O O24 1 0.896 0.209 0.611 1.0 O O25 1 0.791 0.104 0.889 1.0 O O26 1 0.977 0.600 0.662 1.0 O O27 1 0.400 0.023 0.838 1.0 O O28 1 0.023 0.400 0.338 1.0 O O29 1 0.600 0.977 0.162 1.0 O O30 1 0.777 0.895 0.709 1.0 O O31 1 0.105 0.223 0.791 1.0 O O32 1 0.223 0.105 0.291 1.0 O O33 1 0.895 0.777 0.209 1.0 O O34 1 0.637 0.643 0.583 1.0 O O35 1 0.357 0.363 0.917 1.0 O O36 1 0.363 0.357 0.417 1.0 O O37 1 0.643 0.637 0.083 1.0 O O38 1 0.684 0.544 0.860 1.0 O O39 1 0.456 0.316 0.640 1.0 O O40 1 0.316 0.456 0.140 1.0 O O41 1 0.544 0.684 0.360 1.0 [/CIF]

Li6WCr3P6O24

P1

triclinic

Li6WCr3P6O24 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(16), one O(17), one O(21), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a distorted pentagonal planar geometry to one O(13), one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(15), one O(17), one O(18), one O(20), and one O(24) atom. W(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form WO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form CrO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form CrO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. In the third Cr site, Cr(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form CrO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-44°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-43°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Cr(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Cr(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one W(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Cr(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Cr(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one W(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one W(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(2), one Cr(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one W(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one Li(4), one Li(5), one Cr(3), and one P(4) atom to form distorted face-sharing OLi3CrP trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Li(6), one Cr(3), and one P(5) atom to form distorted face-sharing OLi3CrP trigonal bipyramids. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one W(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Cr(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Cr(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one W(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Cr(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Cr(3), and one P(1) atom.

Li6WCr3P6O24 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. The Li(1)-O(11) bond length is 2.46 Å. The Li(1)-O(14) bond length is 2.12 Å. The Li(1)-O(18) bond length is 2.64 Å. The Li(1)-O(22) bond length is 2.55 Å. The Li(1)-O(3) bond length is 2.09 Å. The Li(1)-O(7) bond length is 1.99 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. The Li(2)-O(14) bond length is 2.12 Å. The Li(2)-O(19) bond length is 2.28 Å. The Li(2)-O(3) bond length is 2.40 Å. The Li(2)-O(4) bond length is 2.26 Å. The Li(2)-O(8) bond length is 2.50 Å. The Li(2)-O(9) bond length is 2.10 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. The Li(3)-O(16) bond length is 2.40 Å. The Li(3)-O(17) bond length is 2.47 Å. The Li(3)-O(20) bond length is 2.59 Å. The Li(3)-O(5) bond length is 2.03 Å. The Li(3)-O(8) bond length is 2.15 Å. The Li(3)-O(9) bond length is 2.23 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(16), one O(17), one O(21), and one O(6) atom. The Li(4)-O(11) bond length is 2.12 Å. The Li(4)-O(16) bond length is 2.17 Å. The Li(4)-O(17) bond length is 2.23 Å. The Li(4)-O(21) bond length is 2.26 Å. The Li(4)-O(6) bond length is 2.47 Å. In the fifth Li site, Li(5) is bonded in a distorted pentagonal planar geometry to one O(13), one O(16), one O(20), one O(22), and one O(23) atom. The Li(5)-O(13) bond length is 2.46 Å. The Li(5)-O(16) bond length is 2.25 Å. The Li(5)-O(20) bond length is 2.16 Å. The Li(5)-O(22) bond length is 2.11 Å. The Li(5)-O(23) bond length is 2.28 Å. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(15), one O(17), one O(18), one O(20), and one O(24) atom. The Li(6)-O(15) bond length is 2.50 Å. The Li(6)-O(17) bond length is 2.19 Å. The Li(6)-O(18) bond length is 2.09 Å. The Li(6)-O(20) bond length is 2.25 Å. The Li(6)-O(24) bond length is 2.26 Å. W(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form WO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The W(1)-O(11) bond length is 2.15 Å. The W(1)-O(13) bond length is 2.11 Å. The W(1)-O(15) bond length is 2.11 Å. The W(1)-O(18) bond length is 2.15 Å. The W(1)-O(22) bond length is 2.16 Å. The W(1)-O(6) bond length is 2.12 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form CrO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Cr(1)-O(10) bond length is 1.98 Å. The Cr(1)-O(12) bond length is 1.98 Å. The Cr(1)-O(14) bond length is 2.02 Å. The Cr(1)-O(19) bond length is 2.03 Å. The Cr(1)-O(3) bond length is 2.04 Å. The Cr(1)-O(7) bond length is 2.01 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form CrO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Cr(2)-O(1) bond length is 1.96 Å. The Cr(2)-O(2) bond length is 1.96 Å. The Cr(2)-O(4) bond length is 2.01 Å. The Cr(2)-O(5) bond length is 2.01 Å. The Cr(2)-O(8) bond length is 2.03 Å. The Cr(2)-O(9) bond length is 2.01 Å. In the third Cr site, Cr(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form CrO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Cr(3)-O(16) bond length is 2.05 Å. The Cr(3)-O(17) bond length is 2.06 Å. The Cr(3)-O(20) bond length is 2.05 Å. The Cr(3)-O(21) bond length is 2.00 Å. The Cr(3)-O(23) bond length is 1.99 Å. The Cr(3)-O(24) bond length is 2.00 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-44°. The P(1)-O(24) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. The P(2)-O(13) bond length is 1.54 Å. The P(2)-O(21) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. The P(3)-O(14) bond length is 1.56 Å. The P(3)-O(15) bond length is 1.53 Å. The P(3)-O(23) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. The P(4)-O(10) bond length is 1.52 Å. The P(4)-O(11) bond length is 1.57 Å. The P(4)-O(16) bond length is 1.59 Å. The P(4)-O(2) bond length is 1.51 Å. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. The P(5)-O(12) bond length is 1.51 Å. The P(5)-O(17) bond length is 1.58 Å. The P(5)-O(18) bond length is 1.56 Å. The P(5)-O(4) bond length is 1.54 Å. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-43°. The P(6)-O(1) bond length is 1.51 Å. The P(6)-O(19) bond length is 1.54 Å. The P(6)-O(20) bond length is 1.58 Å. The P(6)-O(22) bond length is 1.57 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Cr(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Cr(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one W(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Cr(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Cr(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one W(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one W(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(2), one Cr(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one W(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one Li(4), one Li(5), one Cr(3), and one P(4) atom to form distorted face-sharing OLi3CrP trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Li(6), one Cr(3), and one P(5) atom to form distorted face-sharing OLi3CrP trigonal bipyramids. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one W(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Cr(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Cr(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one W(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Cr(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Cr(3), and one P(1) atom.

[CIF] data_Li6Cr3P6WO24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.601 _cell_length_b 8.629 _cell_length_c 8.637 _cell_angle_alpha 61.903 _cell_angle_beta 61.882 _cell_angle_gamma 61.866 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6Cr3P6WO24 _chemical_formula_sum 'Li6 Cr3 P6 W1 O24' _cell_volume 472.372 _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 0.028 0.006 0.001 1.0 Li Li1 1 0.751 0.145 0.349 1.0 Li Li2 1 0.466 0.503 0.495 1.0 Li Li3 1 0.275 0.838 0.648 1.0 Li Li4 1 0.648 0.277 0.832 1.0 Li Li5 1 0.836 0.650 0.276 1.0 Cr Cr6 1 0.141 0.146 0.139 1.0 Cr Cr7 1 0.359 0.359 0.353 1.0 Cr Cr8 1 0.645 0.648 0.647 1.0 P P9 1 0.054 0.752 0.442 1.0 P P10 1 0.443 0.055 0.751 1.0 P P11 1 0.751 0.446 0.049 1.0 P P12 1 0.259 0.535 0.957 1.0 P P13 1 0.536 0.960 0.259 1.0 P P14 1 0.955 0.258 0.531 1.0 W W15 1 0.857 0.855 0.854 1.0 O O16 1 0.126 0.297 0.490 1.0 O O17 1 0.311 0.505 0.116 1.0 O O18 1 0.050 0.922 0.262 1.0 O O19 1 0.528 0.117 0.304 1.0 O O20 1 0.240 0.593 0.418 1.0 O O21 1 0.033 0.806 0.598 1.0 O O22 1 0.256 0.073 0.909 1.0 O O23 1 0.440 0.236 0.581 1.0 O O24 1 0.595 0.421 0.241 1.0 O O25 1 0.199 0.380 0.987 1.0 O O26 1 0.109 0.733 0.922 1.0 O O27 1 0.370 0.003 0.210 1.0 O O28 1 0.599 0.030 0.809 1.0 O O29 1 0.907 0.253 0.070 1.0 O O30 1 0.810 0.599 0.028 1.0 O O31 1 0.425 0.550 0.767 1.0 O O32 1 0.547 0.772 0.427 1.0 O O33 1 0.730 0.918 0.108 1.0 O O34 1 0.967 0.203 0.379 1.0 O O35 1 0.770 0.428 0.549 1.0 O O36 1 0.479 0.888 0.700 1.0 O O37 1 0.921 0.109 0.728 1.0 O O38 1 0.698 0.482 0.885 1.0 O O39 1 0.885 0.699 0.482 1.0 [/CIF]

Ce3Ta(O2Cl3)2

P6_3/m

hexagonal

Ce3Ta(O2Cl3)2 crystallizes in the hexagonal P6_3/m space group. Ce(1) is bonded in a 2-coordinate geometry to two equivalent O(1), three equivalent Cl(2), and four equivalent Cl(1) atoms. Ta(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form corner-sharing TaO5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ce(1) and one Ta(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ta(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Ce(1) atoms to form a mixture of distorted corner and edge-sharing ClCe4 tetrahedra. In the second Cl site, Cl(2) is bonded in a trigonal non-coplanar geometry to three equivalent Ce(1) atoms.

Ce3Ta(O2Cl3)2 crystallizes in the hexagonal P6_3/m space group. Ce(1) is bonded in a 2-coordinate geometry to two equivalent O(1), three equivalent Cl(2), and four equivalent Cl(1) atoms. Both Ce(1)-O(1) bond lengths are 2.38 Å. There are two shorter (2.89 Å) and one longer (3.10 Å) Ce(1)-Cl(2) bond length. There are a spread of Ce(1)-Cl(1) bond distances ranging from 3.00-3.35 Å. Ta(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form corner-sharing TaO5 trigonal bipyramids. Both Ta(1)-O(2) bond lengths are 1.98 Å. All Ta(1)-O(1) bond lengths are 1.91 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ce(1) and one Ta(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ta(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Ce(1) atoms to form a mixture of distorted corner and edge-sharing ClCe4 tetrahedra. In the second Cl site, Cl(2) is bonded in a trigonal non-coplanar geometry to three equivalent Ce(1) atoms.

[CIF] data_Ce3Ta(Cl3O2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.962 _cell_length_b 12.980 _cell_length_c 12.980 _cell_angle_alpha 120.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3Ta(Cl3O2)2 _chemical_formula_sum 'Ce6 Ta2 Cl12 O8' _cell_volume 578.067 _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 Ce Ce0 1 0.750 0.719 0.115 1.0 Ce Ce1 1 0.250 0.281 0.885 1.0 Ce Ce2 1 0.750 0.396 0.281 1.0 Ce Ce3 1 0.250 0.604 0.719 1.0 Ce Ce4 1 0.750 0.885 0.604 1.0 Ce Ce5 1 0.250 0.115 0.396 1.0 Ta Ta6 1 0.750 0.333 0.667 1.0 Ta Ta7 1 0.250 0.667 0.333 1.0 Cl Cl8 1 0.750 0.931 0.372 1.0 Cl Cl9 1 0.250 0.069 0.628 1.0 Cl Cl10 1 0.750 0.441 0.069 1.0 Cl Cl11 1 0.250 0.559 0.931 1.0 Cl Cl12 1 0.750 0.628 0.559 1.0 Cl Cl13 1 0.250 0.372 0.441 1.0 Cl Cl14 1 0.750 0.751 0.894 1.0 Cl Cl15 1 0.250 0.249 0.106 1.0 Cl Cl16 1 0.750 0.143 0.249 1.0 Cl Cl17 1 0.250 0.857 0.751 1.0 Cl Cl18 1 0.750 0.106 0.857 1.0 Cl Cl19 1 0.250 0.894 0.143 1.0 O O20 1 0.750 0.492 0.692 1.0 O O21 1 0.250 0.508 0.308 1.0 O O22 1 0.750 0.201 0.508 1.0 O O23 1 0.250 0.799 0.492 1.0 O O24 1 0.750 0.308 0.799 1.0 O O25 1 0.250 0.692 0.201 1.0 O O26 1 0.750 0.667 0.333 1.0 O O27 1 0.250 0.333 0.667 1.0 [/CIF]

CsAsO4

I-42d

tetragonal

CsAsO4 crystallizes in the tetragonal I-42d space group. Cs(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. As(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one As(1) atom.

CsAsO4 crystallizes in the tetragonal I-42d space group. Cs(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. There are four shorter (3.08 Å) and four longer (3.23 Å) Cs(1)-O(1) bond lengths. As(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. All As(1)-O(1) bond lengths are 1.74 Å. O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one As(1) atom.

[CIF] data_CsAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.839 _cell_length_b 6.839 _cell_length_c 6.839 _cell_angle_alpha 110.109 _cell_angle_beta 110.109 _cell_angle_gamma 108.203 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAsO4 _chemical_formula_sum 'Cs2 As2 O8' _cell_volume 246.136 _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 0.250 0.750 0.500 1.0 Cs Cs1 1 0.500 0.500 0.000 1.0 As As2 1 0.750 0.250 0.500 1.0 As As3 1 0.000 0.000 0.000 1.0 O O4 1 0.720 0.255 0.745 1.0 O O5 1 0.030 0.274 0.035 1.0 O O6 1 0.510 0.976 0.255 1.0 O O7 1 0.240 0.995 0.965 1.0 O O8 1 0.745 0.490 0.465 1.0 O O9 1 0.005 0.970 0.245 1.0 O O10 1 0.024 0.280 0.535 1.0 O O11 1 0.726 0.760 0.755 1.0 [/CIF]

Mn6OF11

Pc

monoclinic

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(10), one F(4), one F(5), one F(8), and one F(9) atom to form MnF6 octahedra that share corners with two equivalent Mn(5)F6 octahedra, corners with two equivalent Mn(6)F6 octahedra, corners with four equivalent Mn(4)F6 octahedra, an edgeedge with one Mn(5)F6 octahedra, and an edgeedge with one Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the second Mn site, Mn(2) is bonded to one O(1), one F(1), one F(10), one F(11), one F(3), and one F(7) atom to form MnOF5 octahedra that share corners with two equivalent Mn(4)F6 octahedra, corners with two equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(6)F6 octahedra, an edgeedge with one Mn(1)F6 octahedra, and an edgeedge with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), one F(11), one F(3), and two equivalent F(6) atoms to form MnO2F4 octahedra that share corners with two equivalent Mn(6)F6 octahedra, corners with two equivalent Mn(2)OF5 octahedra, corners with four equivalent Mn(3)O2F4 octahedra, an edgeedge with one Mn(6)F6 octahedra, and an edgeedge with one Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the fourth Mn site, Mn(4) is bonded to one F(10), one F(2), one F(4), one F(5), one F(7), and one F(8) atom to form MnF6 octahedra that share corners with two equivalent Mn(5)F6 octahedra, corners with two equivalent Mn(2)OF5 octahedra, corners with four equivalent Mn(1)F6 octahedra, an edgeedge with one Mn(5)F6 octahedra, and an edgeedge with one Mn(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the fifth Mn site, Mn(5) is bonded to one F(4), one F(8), two equivalent F(2), and two equivalent F(9) atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the sixth Mn site, Mn(6) is bonded to one F(1), one F(11), one F(3), one F(5), one F(6), and one F(7) atom to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with two equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(2)OF5 octahedra, an edgeedge with one Mn(4)F6 octahedra, and an edgeedge with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(5) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Mn(6) and two equivalent Mn(3) atoms. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(5) atoms. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(6) atom.

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(10), one F(4), one F(5), one F(8), and one F(9) atom to form MnF6 octahedra that share corners with two equivalent Mn(5)F6 octahedra, corners with two equivalent Mn(6)F6 octahedra, corners with four equivalent Mn(4)F6 octahedra, an edgeedge with one Mn(5)F6 octahedra, and an edgeedge with one Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. The Mn(1)-F(1) bond length is 2.14 Å. The Mn(1)-F(10) bond length is 2.24 Å. The Mn(1)-F(4) bond length is 2.16 Å. The Mn(1)-F(5) bond length is 2.09 Å. The Mn(1)-F(8) bond length is 2.13 Å. The Mn(1)-F(9) bond length is 2.15 Å. In the second Mn site, Mn(2) is bonded to one O(1), one F(1), one F(10), one F(11), one F(3), and one F(7) atom to form MnOF5 octahedra that share corners with two equivalent Mn(4)F6 octahedra, corners with two equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(6)F6 octahedra, an edgeedge with one Mn(1)F6 octahedra, and an edgeedge with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. The Mn(2)-O(1) bond length is 2.04 Å. The Mn(2)-F(1) bond length is 2.20 Å. The Mn(2)-F(10) bond length is 2.19 Å. The Mn(2)-F(11) bond length is 2.15 Å. The Mn(2)-F(3) bond length is 2.15 Å. The Mn(2)-F(7) bond length is 2.08 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(1), one F(11), one F(3), and two equivalent F(6) atoms to form MnO2F4 octahedra that share corners with two equivalent Mn(6)F6 octahedra, corners with two equivalent Mn(2)OF5 octahedra, corners with four equivalent Mn(3)O2F4 octahedra, an edgeedge with one Mn(6)F6 octahedra, and an edgeedge with one Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. There is one shorter (2.01 Å) and one longer (2.06 Å) Mn(3)-O(1) bond length. The Mn(3)-F(11) bond length is 2.08 Å. The Mn(3)-F(3) bond length is 2.07 Å. There is one shorter (2.12 Å) and one longer (2.20 Å) Mn(3)-F(6) bond length. In the fourth Mn site, Mn(4) is bonded to one F(10), one F(2), one F(4), one F(5), one F(7), and one F(8) atom to form MnF6 octahedra that share corners with two equivalent Mn(5)F6 octahedra, corners with two equivalent Mn(2)OF5 octahedra, corners with four equivalent Mn(1)F6 octahedra, an edgeedge with one Mn(5)F6 octahedra, and an edgeedge with one Mn(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. The Mn(4)-F(10) bond length is 2.13 Å. The Mn(4)-F(2) bond length is 2.15 Å. The Mn(4)-F(4) bond length is 2.10 Å. The Mn(4)-F(5) bond length is 2.16 Å. The Mn(4)-F(7) bond length is 2.17 Å. The Mn(4)-F(8) bond length is 2.26 Å. In the fifth Mn site, Mn(5) is bonded to one F(4), one F(8), two equivalent F(2), and two equivalent F(9) atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. The Mn(5)-F(4) bond length is 2.17 Å. The Mn(5)-F(8) bond length is 2.15 Å. There is one shorter (2.12 Å) and one longer (2.22 Å) Mn(5)-F(2) bond length. There is one shorter (2.10 Å) and one longer (2.17 Å) Mn(5)-F(9) bond length. In the sixth Mn site, Mn(6) is bonded to one F(1), one F(11), one F(3), one F(5), one F(6), and one F(7) atom to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with two equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(2)OF5 octahedra, an edgeedge with one Mn(4)F6 octahedra, and an edgeedge with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. The Mn(6)-F(1) bond length is 2.09 Å. The Mn(6)-F(11) bond length is 2.09 Å. The Mn(6)-F(3) bond length is 2.23 Å. The Mn(6)-F(5) bond length is 2.14 Å. The Mn(6)-F(6) bond length is 2.15 Å. The Mn(6)-F(7) bond length is 2.16 Å. O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(5) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Mn(6) and two equivalent Mn(3) atoms. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(5) atoms. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(6) atom.

[CIF] data_Mn6OF11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.249 _cell_length_b 4.948 _cell_length_c 7.545 _cell_angle_alpha 50.879 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn6OF11 _chemical_formula_sum 'Mn12 O2 F22' _cell_volume 470.614 _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 0.831 0.829 0.166 1.0 Mn Mn1 1 0.655 0.141 0.835 1.0 Mn Mn2 1 0.498 0.846 0.160 1.0 Mn Mn3 1 0.170 0.814 0.175 1.0 Mn Mn4 1 0.001 0.175 0.830 1.0 Mn Mn5 1 0.335 0.177 0.830 1.0 Mn Mn6 1 0.999 0.175 0.330 1.0 Mn Mn7 1 0.345 0.141 0.335 1.0 Mn Mn8 1 0.665 0.177 0.330 1.0 Mn Mn9 1 0.502 0.846 0.660 1.0 Mn Mn10 1 0.830 0.814 0.675 1.0 Mn Mn11 1 0.169 0.829 0.666 1.0 O O12 1 0.546 0.890 0.890 1.0 O O13 1 0.454 0.890 0.390 1.0 F F14 1 0.722 0.662 0.101 1.0 F F15 1 0.058 0.667 0.105 1.0 F F16 1 0.390 0.669 0.121 1.0 F F17 1 0.892 0.871 0.894 1.0 F F18 1 0.226 0.883 0.890 1.0 F F19 1 0.557 0.357 0.394 1.0 F F20 1 0.722 0.128 0.607 1.0 F F21 1 0.888 0.333 0.397 1.0 F F22 1 0.060 0.131 0.602 1.0 F F23 1 0.232 0.325 0.387 1.0 F F24 1 0.393 0.102 0.617 1.0 F F25 1 0.610 0.669 0.621 1.0 F F26 1 0.774 0.883 0.390 1.0 F F27 1 0.942 0.667 0.605 1.0 F F28 1 0.278 0.662 0.601 1.0 F F29 1 0.108 0.871 0.394 1.0 F F30 1 0.607 0.102 0.117 1.0 F F31 1 0.940 0.131 0.102 1.0 F F32 1 0.768 0.325 0.887 1.0 F F33 1 0.443 0.357 0.894 1.0 F F34 1 0.278 0.128 0.107 1.0 F F35 1 0.112 0.333 0.897 1.0 [/CIF]

Mg3BH2O5F

Pm

monoclinic

Mg3BH2O5F crystallizes in the monoclinic Pm space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3), one O(9), two equivalent O(1), and two equivalent O(10) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O5F octahedra, corners with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(6)O4F2 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second Mg site, Mg(2) is bonded to one O(8), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form MgO3F3 octahedra that share corners with two equivalent Mg(6)O4F2 octahedra, corners with two equivalent Mg(3)O5F octahedra, edges with two equivalent Mg(2)O3F3 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the third Mg site, Mg(3) is bonded to one O(4), two equivalent O(3), two equivalent O(6), and one F(2) atom to form MgO5F octahedra that share corners with two equivalent Mg(2)O3F3 octahedra, corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O5F octahedra, and edges with two equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the fourth Mg site, Mg(4) is bonded to one O(5), one O(6), two equivalent O(4), and two equivalent O(7) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O4F2 octahedra, corners with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(3)O5F octahedra, and edges with two equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the fifth Mg site, Mg(5) is bonded to one O(10), one O(2), two equivalent O(5), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(2)O3F3 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the sixth Mg site, Mg(6) is bonded to one O(1), one O(7), two equivalent O(9), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(2)O3F3 octahedra, corners with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(6)O4F2 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are two 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(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(6), one O(8), and one O(9) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(6), two equivalent Mg(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(5), two equivalent Mg(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent Mg(3), and one H(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(3), two equivalent Mg(4), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Mg(4), two equivalent Mg(5), and one H(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(4), two equivalent Mg(3), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mg(6), two equivalent Mg(4), and one H(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(5), and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Mg(6), and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Mg(5), two equivalent Mg(1), and one H(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(2) and two equivalent Mg(6) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mg(3) and two equivalent Mg(2) atoms.

Mg3BH2O5F crystallizes in the monoclinic Pm space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3), one O(9), two equivalent O(1), and two equivalent O(10) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O5F octahedra, corners with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(6)O4F2 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. The Mg(1)-O(3) bond length is 2.11 Å. The Mg(1)-O(9) bond length is 2.10 Å. Both Mg(1)-O(1) bond lengths are 2.16 Å. Both Mg(1)-O(10) bond lengths are 2.08 Å. In the second Mg site, Mg(2) is bonded to one O(8), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form MgO3F3 octahedra that share corners with two equivalent Mg(6)O4F2 octahedra, corners with two equivalent Mg(3)O5F octahedra, edges with two equivalent Mg(2)O3F3 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. The Mg(2)-O(8) bond length is 2.09 Å. Both Mg(2)-O(2) bond lengths are 2.14 Å. The Mg(2)-F(1) bond length is 1.99 Å. Both Mg(2)-F(2) bond lengths are 2.06 Å. In the third Mg site, Mg(3) is bonded to one O(4), two equivalent O(3), two equivalent O(6), and one F(2) atom to form MgO5F octahedra that share corners with two equivalent Mg(2)O3F3 octahedra, corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O5F octahedra, and edges with two equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. The Mg(3)-O(4) bond length is 2.08 Å. Both Mg(3)-O(3) bond lengths are 2.10 Å. Both Mg(3)-O(6) bond lengths are 2.16 Å. The Mg(3)-F(2) bond length is 2.04 Å. In the fourth Mg site, Mg(4) is bonded to one O(5), one O(6), two equivalent O(4), and two equivalent O(7) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O4F2 octahedra, corners with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(3)O5F octahedra, and edges with two equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. The Mg(4)-O(5) bond length is 2.03 Å. The Mg(4)-O(6) bond length is 2.09 Å. Both Mg(4)-O(4) bond lengths are 2.20 Å. Both Mg(4)-O(7) bond lengths are 2.08 Å. In the fifth Mg site, Mg(5) is bonded to one O(10), one O(2), two equivalent O(5), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(2)O3F3 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Mg(5)-O(10) bond length is 2.06 Å. The Mg(5)-O(2) bond length is 2.08 Å. Both Mg(5)-O(5) bond lengths are 2.06 Å. Both Mg(5)-O(8) bond lengths are 2.17 Å. In the sixth Mg site, Mg(6) is bonded to one O(1), one O(7), two equivalent O(9), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(2)O3F3 octahedra, corners with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(6)O4F2 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. The Mg(6)-O(1) bond length is 2.13 Å. The Mg(6)-O(7) bond length is 2.01 Å. Both Mg(6)-O(9) bond lengths are 2.17 Å. Both Mg(6)-F(1) bond lengths are 2.06 Å. There are two 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(4) atom. The B(1)-O(1) bond length is 1.40 Å. The B(1)-O(2) bond length is 1.41 Å. The B(1)-O(4) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(6), one O(8), and one O(9) atom. The B(2)-O(6) bond length is 1.40 Å. The B(2)-O(8) bond length is 1.40 Å. The B(2)-O(9) bond length is 1.40 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.97 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. The H(2)-O(5) bond length is 0.97 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) atom. The H(3)-O(7) bond length is 0.97 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) atom. The H(4)-O(10) bond length is 0.97 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(6), two equivalent Mg(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(5), two equivalent Mg(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent Mg(3), and one H(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(3), two equivalent Mg(4), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Mg(4), two equivalent Mg(5), and one H(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(4), two equivalent Mg(3), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mg(6), two equivalent Mg(4), and one H(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(5), and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Mg(6), and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Mg(5), two equivalent Mg(1), and one H(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(2) and two equivalent Mg(6) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mg(3) and two equivalent Mg(2) atoms.

[CIF] data_Mg3BH2O5F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.182 _cell_length_b 9.006 _cell_length_c 9.013 _cell_angle_alpha 60.427 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3BH2O5F _chemical_formula_sum 'Mg6 B2 H4 O10 F2' _cell_volume 224.664 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.978 0.657 1.0 Mg Mg1 1 0.500 0.661 0.374 1.0 Mg Mg2 1 0.000 0.632 0.030 1.0 Mg Mg3 1 0.500 0.371 0.974 1.0 Mg Mg4 1 0.000 0.351 0.627 1.0 Mg Mg5 1 0.000 0.032 0.339 1.0 B B6 1 0.000 0.673 0.667 1.0 B B7 1 0.500 0.336 0.333 1.0 H H8 1 0.500 0.858 0.995 1.0 H H9 1 0.500 0.181 0.834 1.0 H H10 1 0.000 0.141 0.027 1.0 H H11 1 0.000 0.014 0.833 1.0 O O12 1 0.000 0.850 0.603 1.0 O O13 1 0.000 0.610 0.552 1.0 O O14 1 0.500 0.806 0.922 1.0 O O15 1 0.000 0.561 0.843 1.0 O O16 1 0.500 0.304 0.789 1.0 O O17 1 0.500 0.450 0.156 1.0 O O18 1 0.000 0.204 0.088 1.0 O O19 1 0.500 0.402 0.445 1.0 O O20 1 0.500 0.160 0.396 1.0 O O21 1 0.000 0.093 0.711 1.0 F F22 1 0.500 0.908 0.302 1.0 F F23 1 0.000 0.703 0.213 1.0 [/CIF]

WFeP2O8

P2_1/m

monoclinic

WFeP2O8 crystallizes in the monoclinic P2_1/m space group. W(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form WO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with four equivalent W(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent W(1)O6 octahedra, and an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second P site, P(2) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and an edgeedge with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-61°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one W(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one W(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one W(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one W(1), one Fe(1), and one P(2) atom.

WFeP2O8 crystallizes in the monoclinic P2_1/m space group. W(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form WO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. The W(1)-O(1) bond length is 2.12 Å. The W(1)-O(3) bond length is 2.08 Å. Both W(1)-O(5) bond lengths are 2.06 Å. Both W(1)-O(6) bond lengths are 2.13 Å. Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with four equivalent W(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. The Fe(1)-O(2) bond length is 2.02 Å. The Fe(1)-O(4) bond length is 1.99 Å. Both Fe(1)-O(5) bond lengths are 2.40 Å. Both Fe(1)-O(6) bond lengths are 2.22 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent W(1)O6 octahedra, and an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.51 Å. Both P(1)-O(5) bond lengths are 1.60 Å. In the second P site, P(2) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and an edgeedge with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-61°. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.51 Å. Both P(2)-O(6) bond lengths are 1.59 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one W(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one W(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one W(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one W(1), one Fe(1), and one P(2) atom.

[CIF] data_FeP2WO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.016 _cell_length_b 10.196 _cell_length_c 6.038 _cell_angle_alpha 90.020 _cell_angle_beta 90.016 _cell_angle_gamma 93.120 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeP2WO8 _chemical_formula_sum 'Fe2 P4 W2 O16' _cell_volume 308.297 _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 Fe Fe0 1 0.056 0.724 0.750 1.0 Fe Fe1 1 0.945 0.276 0.250 1.0 P P2 1 0.404 0.089 0.250 1.0 P P3 1 0.596 0.911 0.750 1.0 P P4 1 0.886 0.404 0.750 1.0 P P5 1 0.114 0.596 0.250 1.0 W W6 1 0.441 0.219 0.750 1.0 W W7 1 0.559 0.781 0.250 1.0 O O8 1 0.686 0.056 0.750 1.0 O O9 1 0.314 0.944 0.250 1.0 O O10 1 0.705 0.111 0.250 1.0 O O11 1 0.295 0.889 0.750 1.0 O O12 1 0.180 0.371 0.750 1.0 O O13 1 0.820 0.629 0.250 1.0 O O14 1 0.145 0.450 0.250 1.0 O O15 1 0.855 0.550 0.750 1.0 O O16 1 0.271 0.162 0.046 1.0 O O17 1 0.271 0.162 0.453 1.0 O O18 1 0.729 0.838 0.547 1.0 O O19 1 0.729 0.838 0.953 1.0 O O20 1 0.726 0.331 0.946 1.0 O O21 1 0.726 0.331 0.554 1.0 O O22 1 0.274 0.669 0.054 1.0 O O23 1 0.274 0.669 0.446 1.0 [/CIF]

Rb2UF6

Cmcm

orthorhombic

Rb2UF6 crystallizes in the orthorhombic Cmcm space group. Rb(1) is bonded in a 9-coordinate geometry to one F(1), four equivalent F(2), and four equivalent F(3) atoms. U(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Rb(1) and two equivalent U(1) atoms. In the second F site, F(2) is bonded in a 5-coordinate geometry to four equivalent Rb(1) and one U(1) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to four equivalent Rb(1) and one U(1) atom.

Rb2UF6 crystallizes in the orthorhombic Cmcm space group. Rb(1) is bonded in a 9-coordinate geometry to one F(1), four equivalent F(2), and four equivalent F(3) atoms. The Rb(1)-F(1) bond length is 2.95 Å. All Rb(1)-F(2) bond lengths are 2.88 Å. There are two shorter (2.95 Å) and two longer (3.09 Å) Rb(1)-F(3) bond lengths. U(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. Both U(1)-F(2) bond lengths are 2.27 Å. Both U(1)-F(3) bond lengths are 2.19 Å. There are two shorter (2.28 Å) and two longer (2.43 Å) U(1)-F(1) bond lengths. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Rb(1) and two equivalent U(1) atoms. In the second F site, F(2) is bonded in a 5-coordinate geometry to four equivalent Rb(1) and one U(1) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to four equivalent Rb(1) and one U(1) atom.

[CIF] data_Rb2UF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.991 _cell_length_b 6.991 _cell_length_c 7.517 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.574 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2UF6 _chemical_formula_sum 'Rb4 U2 F12' _cell_volume 316.321 _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 Rb Rb0 1 0.343 0.657 0.501 1.0 Rb Rb1 1 0.657 0.343 0.001 1.0 Rb Rb2 1 0.657 0.343 0.499 1.0 Rb Rb3 1 0.343 0.657 0.999 1.0 U U4 1 0.948 0.052 0.250 1.0 U U5 1 0.052 0.948 0.750 1.0 F F6 1 0.102 0.898 0.042 1.0 F F7 1 0.898 0.102 0.542 1.0 F F8 1 0.898 0.102 0.958 1.0 F F9 1 0.102 0.898 0.458 1.0 F F10 1 0.005 0.602 0.750 1.0 F F11 1 0.995 0.398 0.250 1.0 F F12 1 0.291 0.307 0.750 1.0 F F13 1 0.709 0.693 0.250 1.0 F F14 1 0.307 0.291 0.250 1.0 F F15 1 0.693 0.709 0.750 1.0 F F16 1 0.398 0.995 0.750 1.0 F F17 1 0.602 0.005 0.250 1.0 [/CIF]

HgHOF

P2_12_12_1

orthorhombic

HgHOF crystallizes in the orthorhombic P2_12_12_1 space group. Hg(1) is bonded to two equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing HgO2F3 square pyramids. H(1) is bonded in a linear geometry to one O(1) and one F(1) atom. O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg(1) and one H(1) atom. F(1) is bonded in a distorted single-bond geometry to three equivalent Hg(1) and one H(1) atom.

HgHOF crystallizes in the orthorhombic P2_12_12_1 space group. Hg(1) is bonded to two equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing HgO2F3 square pyramids. Both Hg(1)-O(1) bond lengths are 2.14 Å. There are a spread of Hg(1)-F(1) bond distances ranging from 2.55-2.57 Å. H(1) is bonded in a linear geometry to one O(1) and one F(1) atom. The H(1)-O(1) bond length is 1.03 Å. The H(1)-F(1) bond length is 1.48 Å. O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg(1) and one H(1) atom. F(1) is bonded in a distorted single-bond geometry to three equivalent Hg(1) and one H(1) atom.

[CIF] data_HgHOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.013 _cell_length_b 6.218 _cell_length_c 7.022 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgHOF _chemical_formula_sum 'Hg4 H4 O4 F4' _cell_volume 218.878 _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 Hg Hg0 1 0.251 0.500 0.124 1.0 Hg Hg1 1 0.751 1.000 0.876 1.0 Hg Hg2 1 0.749 0.000 0.376 1.0 Hg Hg3 1 0.249 0.500 0.624 1.0 H H4 1 0.643 0.504 0.376 1.0 H H5 1 0.143 0.996 0.624 1.0 H H6 1 0.357 0.004 0.124 1.0 H H7 1 0.857 0.496 0.876 1.0 O O8 1 0.467 0.591 0.375 1.0 O O9 1 0.033 0.409 0.875 1.0 O O10 1 0.533 0.091 0.125 1.0 O O11 1 0.967 0.909 0.625 1.0 F F12 1 0.402 0.108 0.625 1.0 F F13 1 0.598 0.608 0.875 1.0 F F14 1 0.902 0.392 0.375 1.0 F F15 1 0.098 0.892 0.125 1.0 [/CIF]

V4MnO12

C2

monoclinic

V4MnO12 crystallizes in the monoclinic C2 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 O(4), and one O(5) atom to form VO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-51°. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra and corners with four equivalent V(2)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one Mn(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one V(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one V(2) and one Mn(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one Mn(1) atom.

V4MnO12 crystallizes in the monoclinic C2 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 O(4), and one O(5) atom to form VO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. The V(1)-O(1) bond length is 1.74 Å. The V(1)-O(2) bond length is 1.62 Å. The V(1)-O(4) bond length is 1.84 Å. The V(1)-O(5) bond length is 1.85 Å. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-51°. The V(2)-O(3) bond length is 1.71 Å. The V(2)-O(4) bond length is 1.78 Å. The V(2)-O(5) bond length is 1.76 Å. The V(2)-O(6) bond length is 1.73 Å. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra and corners with four equivalent V(2)O4 tetrahedra. Both Mn(1)-O(1) bond lengths are 1.89 Å. Both Mn(1)-O(3) bond lengths are 1.95 Å. Both Mn(1)-O(6) bond lengths are 1.93 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one Mn(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one V(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one V(2) and one Mn(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one Mn(1) atom.

[CIF] data_MnV4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.019 _cell_length_b 6.639 _cell_length_c 6.638 _cell_angle_alpha 97.132 _cell_angle_beta 104.981 _cell_angle_gamma 75.011 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV4O12 _chemical_formula_sum 'Mn1 V4 O12' _cell_volume 247.063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.750 0.081 0.081 1.0 O O1 1 0.421 0.183 0.975 1.0 O O2 1 0.079 0.975 0.183 1.0 O O3 1 0.235 0.597 0.939 1.0 O O4 1 0.265 0.939 0.597 1.0 O O5 1 0.798 0.036 0.797 1.0 O O6 1 0.703 0.797 0.036 1.0 O O7 1 0.455 0.376 0.632 1.0 O O8 1 0.045 0.632 0.376 1.0 O O9 1 0.955 0.357 0.669 1.0 O O10 1 0.545 0.669 0.357 1.0 O O11 1 0.710 0.095 0.361 1.0 O O12 1 0.791 0.361 0.095 1.0 V V13 1 0.260 0.375 0.804 1.0 V V14 1 0.240 0.804 0.375 1.0 V V15 1 0.735 0.213 0.612 1.0 V V16 1 0.765 0.612 0.213 1.0 [/CIF]

Y2FeSbO7

Imma

orthorhombic

Y2FeSbO7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent Y(1)O8 hexagonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. In the second Y site, Y(2) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, and edges with two equivalent Y(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 51-53°. Sb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Y(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 48-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Sb(1) atoms to form distorted OY2Sb2 tetrahedra that share corners with two equivalent O(4)Y4 tetrahedra, corners with four equivalent O(1)Y2Sb2 tetrahedra, corners with eight equivalent O(3)Y2FeSb tetrahedra, an edgeedge with one O(4)Y4 tetrahedra, and edges with four equivalent O(3)Y2FeSb tetrahedra. In the second O site, O(2) is bonded to two equivalent Y(2) and two equivalent Fe(1) atoms to form distorted OY2Fe2 tetrahedra that share corners with two equivalent O(4)Y4 tetrahedra, corners with four equivalent O(2)Y2Fe2 tetrahedra, corners with eight equivalent O(3)Y2FeSb tetrahedra, an edgeedge with one O(4)Y4 tetrahedra, and edges with four equivalent O(3)Y2FeSb tetrahedra. In the third O site, O(3) is bonded to one Y(1), one Y(2), one Fe(1), and one Sb(1) atom to form distorted OY2FeSb tetrahedra that share corners with two equivalent O(2)Y2Fe2 tetrahedra, corners with two equivalent O(1)Y2Sb2 tetrahedra, corners with two equivalent O(4)Y4 tetrahedra, corners with eight equivalent O(3)Y2FeSb tetrahedra, an edgeedge with one O(2)Y2Fe2 tetrahedra, an edgeedge with one O(1)Y2Sb2 tetrahedra, an edgeedge with one O(4)Y4 tetrahedra, and edges with two equivalent O(3)Y2FeSb tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form OY4 tetrahedra that share corners with two equivalent O(2)Y2Fe2 tetrahedra, corners with two equivalent O(1)Y2Sb2 tetrahedra, corners with four equivalent O(4)Y4 tetrahedra, corners with eight equivalent O(3)Y2FeSb tetrahedra, an edgeedge with one O(2)Y2Fe2 tetrahedra, an edgeedge with one O(1)Y2Sb2 tetrahedra, and edges with four equivalent O(3)Y2FeSb tetrahedra.

Y2FeSbO7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent Y(1)O8 hexagonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. Both Y(1)-O(1) bond lengths are 2.53 Å. Both Y(1)-O(4) bond lengths are 2.22 Å. All Y(1)-O(3) bond lengths are 2.48 Å. In the second Y site, Y(2) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. Both Y(2)-O(2) bond lengths are 2.49 Å. Both Y(2)-O(4) bond lengths are 2.26 Å. All Y(2)-O(3) bond lengths are 2.53 Å. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, and edges with two equivalent Y(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 51-53°. Both Fe(1)-O(2) bond lengths are 2.03 Å. All Fe(1)-O(3) bond lengths are 2.06 Å. Sb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Y(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 48-51°. Both Sb(1)-O(1) bond lengths are 2.02 Å. All Sb(1)-O(3) bond lengths are 1.99 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Sb(1) atoms to form distorted OY2Sb2 tetrahedra that share corners with two equivalent O(4)Y4 tetrahedra, corners with four equivalent O(1)Y2Sb2 tetrahedra, corners with eight equivalent O(3)Y2FeSb tetrahedra, an edgeedge with one O(4)Y4 tetrahedra, and edges with four equivalent O(3)Y2FeSb tetrahedra. In the second O site, O(2) is bonded to two equivalent Y(2) and two equivalent Fe(1) atoms to form distorted OY2Fe2 tetrahedra that share corners with two equivalent O(4)Y4 tetrahedra, corners with four equivalent O(2)Y2Fe2 tetrahedra, corners with eight equivalent O(3)Y2FeSb tetrahedra, an edgeedge with one O(4)Y4 tetrahedra, and edges with four equivalent O(3)Y2FeSb tetrahedra. In the third O site, O(3) is bonded to one Y(1), one Y(2), one Fe(1), and one Sb(1) atom to form distorted OY2FeSb tetrahedra that share corners with two equivalent O(2)Y2Fe2 tetrahedra, corners with two equivalent O(1)Y2Sb2 tetrahedra, corners with two equivalent O(4)Y4 tetrahedra, corners with eight equivalent O(3)Y2FeSb tetrahedra, an edgeedge with one O(2)Y2Fe2 tetrahedra, an edgeedge with one O(1)Y2Sb2 tetrahedra, an edgeedge with one O(4)Y4 tetrahedra, and edges with two equivalent O(3)Y2FeSb tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form OY4 tetrahedra that share corners with two equivalent O(2)Y2Fe2 tetrahedra, corners with two equivalent O(1)Y2Sb2 tetrahedra, corners with four equivalent O(4)Y4 tetrahedra, corners with eight equivalent O(3)Y2FeSb tetrahedra, an edgeedge with one O(2)Y2Fe2 tetrahedra, an edgeedge with one O(1)Y2Sb2 tetrahedra, and edges with four equivalent O(3)Y2FeSb tetrahedra.

[CIF] data_Y2FeSbO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.310 _cell_length_b 7.310 _cell_length_c 7.310 _cell_angle_alpha 120.171 _cell_angle_beta 119.550 _cell_angle_gamma 90.242 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2FeSbO7 _chemical_formula_sum 'Y4 Fe2 Sb2 O14' _cell_volume 276.722 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.500 0.000 0.000 1.0 Y Y1 1 0.500 0.500 0.500 1.0 Y Y2 1 0.500 0.000 0.500 1.0 Y Y3 1 0.000 0.000 0.000 1.0 Fe Fe4 1 0.000 0.500 0.000 1.0 Fe Fe5 1 0.000 0.000 0.500 1.0 Sb Sb6 1 0.000 0.500 0.500 1.0 Sb Sb7 1 0.500 0.500 0.000 1.0 O O8 1 0.330 0.580 0.750 1.0 O O9 1 0.912 0.162 0.750 1.0 O O10 1 0.338 0.170 0.760 1.0 O O11 1 0.910 0.579 0.740 1.0 O O12 1 0.338 0.579 0.169 1.0 O O13 1 0.910 0.170 0.331 1.0 O O14 1 0.670 0.420 0.250 1.0 O O15 1 0.088 0.838 0.250 1.0 O O16 1 0.662 0.830 0.240 1.0 O O17 1 0.090 0.421 0.260 1.0 O O18 1 0.662 0.421 0.831 1.0 O O19 1 0.090 0.830 0.669 1.0 O O20 1 0.623 0.873 0.750 1.0 O O21 1 0.377 0.127 0.250 1.0 [/CIF]

Ba3Tb2WO9

P-1

triclinic

Ba3Tb2WO9 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(5), one O(6), one O(8), two equivalent O(3), two equivalent O(4), and three equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(5), one O(6), one O(8), two equivalent O(3), two equivalent O(4), and three equivalent O(9) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(7), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form TbO6 octahedra that share corners with two equivalent Tb(3)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-21°. In the second Tb site, Tb(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form TbO6 octahedra that share corners with two equivalent Tb(3)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-20°. In the third Tb site, Tb(3) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(8) atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. W(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(9) atom to form WO6 octahedra that share corners with two equivalent Tb(2)O6 octahedra and corners with four equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Tb(1), and one Tb(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Tb(2), and one W(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Tb(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Tb(1), and one W(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Tb(2), and one W(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Tb(1), and one Tb(3) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(3), three equivalent Ba(1), one Tb(1), and one W(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Tb(2), and one Tb(3) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(3), three equivalent Ba(2), one Tb(1), and one W(1) atom.

Ba3Tb2WO9 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(5), one O(6), one O(8), two equivalent O(3), two equivalent O(4), and three equivalent O(7) atoms. The Ba(1)-O(1) bond length is 3.40 Å. The Ba(1)-O(2) bond length is 3.15 Å. The Ba(1)-O(5) bond length is 3.22 Å. The Ba(1)-O(6) bond length is 2.73 Å. The Ba(1)-O(8) bond length is 2.76 Å. There is one shorter (2.80 Å) and one longer (3.18 Å) Ba(1)-O(3) bond length. There is one shorter (2.93 Å) and one longer (3.23 Å) Ba(1)-O(4) bond length. There are a spread of Ba(1)-O(7) bond distances ranging from 2.91-3.25 Å. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(5), one O(6), one O(8), two equivalent O(3), two equivalent O(4), and three equivalent O(9) atoms. The Ba(2)-O(1) bond length is 2.94 Å. The Ba(2)-O(2) bond length is 2.81 Å. The Ba(2)-O(5) bond length is 3.24 Å. The Ba(2)-O(6) bond length is 2.72 Å. The Ba(2)-O(8) bond length is 3.26 Å. There is one shorter (3.11 Å) and one longer (3.42 Å) Ba(2)-O(3) bond length. There is one shorter (2.93 Å) and one longer (3.28 Å) Ba(2)-O(4) bond length. There are a spread of Ba(2)-O(9) bond distances ranging from 2.92-3.21 Å. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(7), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. The Ba(3)-O(7) bond length is 2.95 Å. The Ba(3)-O(9) bond length is 3.27 Å. There is one shorter (2.68 Å) and one longer (3.06 Å) Ba(3)-O(1) bond length. There is one shorter (3.06 Å) and one longer (3.36 Å) Ba(3)-O(2) bond length. There is one shorter (2.92 Å) and one longer (2.99 Å) Ba(3)-O(5) bond length. There is one shorter (3.29 Å) and one longer (3.37 Å) Ba(3)-O(6) bond length. There is one shorter (2.70 Å) and one longer (3.44 Å) Ba(3)-O(8) bond length. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form TbO6 octahedra that share corners with two equivalent Tb(3)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-21°. The Tb(1)-O(1) bond length is 2.15 Å. The Tb(1)-O(3) bond length is 2.38 Å. The Tb(1)-O(4) bond length is 2.38 Å. The Tb(1)-O(6) bond length is 2.15 Å. The Tb(1)-O(7) bond length is 2.37 Å. The Tb(1)-O(9) bond length is 2.38 Å. In the second Tb site, Tb(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form TbO6 octahedra that share corners with two equivalent Tb(3)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-20°. Both Tb(2)-O(2) bond lengths are 2.37 Å. Both Tb(2)-O(5) bond lengths are 2.35 Å. Both Tb(2)-O(8) bond lengths are 2.17 Å. In the third Tb site, Tb(3) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(8) atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. Both Tb(3)-O(1) bond lengths are 2.28 Å. Both Tb(3)-O(6) bond lengths are 2.27 Å. Both Tb(3)-O(8) bond lengths are 2.23 Å. W(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(9) atom to form WO6 octahedra that share corners with two equivalent Tb(2)O6 octahedra and corners with four equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. The W(1)-O(2) bond length is 1.98 Å. The W(1)-O(3) bond length is 1.96 Å. The W(1)-O(4) bond length is 1.97 Å. The W(1)-O(5) bond length is 1.98 Å. The W(1)-O(7) bond length is 1.99 Å. The W(1)-O(9) bond length is 1.98 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Tb(1), and one Tb(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Tb(2), and one W(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Tb(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Tb(1), and one W(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Tb(2), and one W(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Tb(1), and one Tb(3) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(3), three equivalent Ba(1), one Tb(1), and one W(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Tb(2), and one Tb(3) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(3), three equivalent Ba(2), one Tb(1), and one W(1) atom.

[CIF] data_Ba3Tb2WO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.118 _cell_length_b 10.592 _cell_length_c 8.667 _cell_angle_alpha 65.766 _cell_angle_beta 89.725 _cell_angle_gamma 106.514 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Tb2WO9 _chemical_formula_sum 'Ba6 Tb4 W2 O18' _cell_volume 486.261 _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 0.495 0.492 0.250 1.0 Ba Ba1 1 0.175 0.840 0.572 1.0 Ba Ba2 1 0.822 0.167 0.922 1.0 Ba Ba3 1 0.172 0.841 0.084 1.0 Ba Ba4 1 0.845 0.167 0.411 1.0 Ba Ba5 1 0.492 0.494 0.762 1.0 Tb Tb6 1 0.000 0.505 0.998 1.0 Tb Tb7 1 0.666 0.829 0.336 1.0 Tb Tb8 1 0.333 0.167 0.667 1.0 Tb Tb9 1 0.333 0.167 0.167 1.0 W W10 1 0.996 0.498 0.502 1.0 W W11 1 0.670 0.836 0.831 1.0 O O12 1 0.544 0.012 0.280 1.0 O O13 1 0.173 0.359 0.599 1.0 O O14 1 0.860 0.707 0.919 1.0 O O15 1 0.123 0.321 0.053 1.0 O O16 1 0.807 0.626 0.414 1.0 O O17 1 0.494 0.974 0.734 1.0 O O18 1 0.284 0.663 0.415 1.0 O O19 1 0.957 0.003 0.748 1.0 O O20 1 0.646 0.370 0.064 1.0 O O21 1 0.648 0.846 0.054 1.0 O O22 1 0.298 0.193 0.407 1.0 O O23 1 0.986 0.523 0.716 1.0 O O24 1 0.382 0.671 0.919 1.0 O O25 1 0.021 0.963 0.269 1.0 O O26 1 0.709 0.331 0.585 1.0 O O27 1 0.019 0.487 0.279 1.0 O O28 1 0.681 0.811 0.618 1.0 O O29 1 0.369 0.140 0.926 1.0 [/CIF]

Li5V5O12

P1

triclinic

Li5V5O12 crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(14), one O(22), and one O(3) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(9)O6 octahedra, a cornercorner with one Li(4)O5 trigonal bipyramid, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-18°. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(12), one O(13), one O(2), and one O(23) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(9)O6 octahedra, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent V(8)O6 octahedra, and an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-25°. In the third Li site, Li(3) is bonded to one O(12), one O(15), one O(18), one O(2), one O(4), and one O(5) atom to form LiO6 octahedra that share a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(10)O6 octahedra, an edgeedge with one Li(4)O5 trigonal bipyramid, an edgeedge with one Li(6)O5 trigonal bipyramid, and edges with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-12°. In the fourth Li site, Li(4) is bonded to one O(15), one O(17), one O(3), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and edges with two equivalent V(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-94°. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(19), one O(5), one O(8), and one O(9) atom. In the sixth Li site, Li(6) is bonded to one O(16), one O(18), one O(20), one O(4), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Li(9)O5 trigonal bipyramids, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(7)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-84°. In the seventh Li site, Li(7) is bonded to one O(10), one O(14), one O(15), one O(22), one O(24), and one O(3) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(5)O6 octahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(8)O6 octahedra, an edgeedge with one V(9)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-18°. In the eighth Li site, Li(8) is bonded to one O(1), one O(10), one O(16), one O(17), one O(3), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one Li(4)O5 trigonal bipyramid, a cornercorner with one Li(6)O5 trigonal bipyramid, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(8)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-18°. In the ninth Li site, Li(9) is bonded to one O(1), one O(12), one O(18), one O(2), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(5)O6 octahedra, corners with two equivalent Li(6)O5 trigonal bipyramids, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(8)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-89°. In the tenth Li site, Li(10) is bonded to one O(16), one O(20), one O(21), one O(4), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(9)O6 octahedra, a cornercorner with one Li(4)O5 trigonal bipyramid, a cornercorner with one Li(6)O5 trigonal bipyramid, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and an edgeedge with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-21°. There are ten inequivalent V sites. In the first V site, V(1) is bonded to one O(18), one O(19), one O(20), one O(4), one O(5), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(9)O6 octahedra, a cornercorner with one Li(4)O5 trigonal bipyramid, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(7)O6 octahedra, an edgeedge with one Li(9)O5 trigonal bipyramid, and edges with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-20°. In the second V site, V(2) is bonded to one O(11), one O(20), one O(22), one O(23), one O(7), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one V(8)O6 octahedra, corners with two equivalent Li(6)O5 trigonal bipyramids, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(8)O6 octahedra, and edges with two equivalent V(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-18°. In the third V site, V(3) is bonded to one O(14), one O(21), one O(22), one O(24), one O(7), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one V(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and edges with two equivalent V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the fourth V site, V(4) is bonded to one O(13), one O(14), one O(15), one O(2), one O(24), and one O(3) atom to form distorted VO6 octahedra that share a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(9)O6 octahedra, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(9)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-20°. In the fifth V site, V(5) is bonded to one O(1), one O(10), one O(12), one O(16), one O(4), and one O(6) atom to form VO6 octahedra that share a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(8)O6 octahedra, a cornercorner with one Li(4)O5 trigonal bipyramid, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(8)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(6)O5 trigonal bipyramid, and an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-17°. In the sixth V site, V(6) is bonded to one O(16), one O(17), one O(21), one O(6), one O(7), and one O(9) atom to form distorted VO6 octahedra that share a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Li(6)O5 trigonal bipyramid, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(9)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, and an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-18°. In the seventh V site, V(7) is bonded to one O(11), one O(13), one O(19), one O(20), one O(23), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(8)O6 octahedra, an edgeedge with one V(9)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and an edgeedge with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-25°. In the eighth V site, V(8) is bonded to one O(1), one O(10), one O(11), one O(12), one O(22), and one O(23) atom to form VO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-14°. In the ninth V site, V(9) is bonded to one O(13), one O(14), one O(19), one O(21), one O(24), and one O(9) atom to form distorted VO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(7)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the tenth V site, V(10) is bonded to one O(15), one O(17), one O(18), one O(2), one O(3), and one O(5) atom to form VO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one Li(6)O5 trigonal bipyramid, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(9)O5 trigonal bipyramid, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-15°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(8), one Li(9), one V(5), and one V(8) atom to form OLi4V2 octahedra that share a cornercorner with one O(18)Li4V2 octahedra, a cornercorner with one O(11)Li2V3 square pyramid, a cornercorner with one O(14)Li2V3 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, corners with two equivalent O(16)Li3V2 square pyramids, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, an edgeedge with one O(11)Li2V3 square pyramid, an edgeedge with one O(22)Li2V3 square pyramid, an edgeedge with one O(2)Li3V2 square pyramid, an edgeedge with one O(6)Li3V2 square pyramid, edges with two equivalent O(10)Li3V2 square pyramids, and edges with two equivalent O(12)Li3V2 square pyramids. The corner-sharing octahedral tilt angles are 12°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(9), one V(10), and one V(4) atom to form OLi3V2 square pyramids that share a cornercorner with one O(18)Li4V2 octahedra, a cornercorner with one O(11)Li2V3 square pyramid, a cornercorner with one O(14)Li2V3 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, an edgeedge with one O(1)Li4V2 octahedra, an edgeedge with one O(18)Li4V2 octahedra, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, an edgeedge with one O(12)Li3V2 square pyramid, an edgeedge with one O(15)Li3V2 square pyramid, and an edgeedge with one O(5)Li3V2 square pyramid. The corner-sharing octahedral tilt angles are 14°. In the third O site, O(3) is bonded to one Li(1), one Li(4), one Li(7), one Li(8), one V(10), and one V(4) atom to form OLi4V2 octahedra that share a cornercorner with one O(18)Li4V2 octahedra, a cornercorner with one O(11)Li2V3 square pyramid, a cornercorner with one O(14)Li2V3 square pyramid, a cornercorner with one O(10)Li3V2 square pyramid, a cornercorner with one O(16)Li3V2 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, an edgeedge with one O(1)Li4V2 octahedra, an edgeedge with one O(14)Li2V3 square pyramid, an edgeedge with one O(22)Li2V3 square pyramid, an edgeedge with one O(10)Li3V2 square pyramid, an edgeedge with one O(17)Li3V2 square pyramid, an edgeedge with one O(2)Li3V2 square pyramid, an edgeedge with one O(5)Li3V2 square pyramid, an edgeedge with one O(6)Li3V2 square pyramid, and edges with two equivalent O(15)Li3V2 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O(4) is bonded to one Li(10), one Li(3), one Li(6), one Li(9), one V(1), and one V(5) atom to form OLi4V2 octahedra that share a cornercorner with one O(20)Li2V3 square pyramid, a cornercorner with one O(10)Li3V2 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, a cornercorner with one O(16)Li3V2 square pyramid, a cornercorner with one O(19)LiV3 trigonal pyramid, an edgeedge with one O(1)Li4V2 octahedra, edges with two equivalent O(18)Li4V2 octahedra, an edgeedge with one O(20)Li2V3 square pyramid, an edgeedge with one O(8)Li2V3 square pyramid, an edgeedge with one O(12)Li3V2 square pyramid, an edgeedge with one O(16)Li3V2 square pyramid, an edgeedge with one O(2)Li3V2 square pyramid, an edgeedge with one O(5)Li3V2 square pyramid, and an edgeedge with one O(6)Li3V2 square pyramid. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Li(5), one V(1), and one V(10) atom to form OLi3V2 square pyramids that share a cornercorner with one O(20)Li2V3 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, a cornercorner with one O(6)Li3V2 square pyramid, corners with two equivalent O(19)LiV3 trigonal pyramids, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, edges with two equivalent O(18)Li4V2 octahedra, an edgeedge with one O(8)Li2V3 square pyramid, an edgeedge with one O(15)Li3V2 square pyramid, an edgeedge with one O(17)Li3V2 square pyramid, and an edgeedge with one O(2)Li3V2 square pyramid. In the sixth O site, O(6) is bonded to one Li(10), one Li(4), one Li(8), one V(5), and one V(6) atom to form OLi3V2 square pyramids that share a cornercorner with one O(20)Li2V3 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, a cornercorner with one O(5)Li3V2 square pyramid, corners with two equivalent O(10)Li3V2 square pyramids, an edgeedge with one O(1)Li4V2 octahedra, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, an edgeedge with one O(17)Li3V2 square pyramid, and edges with two equivalent O(16)Li3V2 square pyramids. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(10), one V(2), one V(3), and one V(6) atom. In the eighth O site, O(8) is bonded to one Li(5), one Li(6), one V(1), one V(2), and one V(7) atom to form distorted OLi2V3 square pyramids that share a cornercorner with one O(18)Li4V2 octahedra, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(16)Li3V2 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, a cornercorner with one O(19)LiV3 trigonal pyramid, an edgeedge with one O(18)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, an edgeedge with one O(11)Li2V3 square pyramid, an edgeedge with one O(5)Li3V2 square pyramid, edges with two equivalent O(20)Li2V3 square pyramids, and an edgeedge with one O(19)LiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 10°. In the ninth O site, O(9) is bonded in a see-saw-like geometry to one Li(5), one V(3), one V(6), and one V(9) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(7), one Li(8), one V(5), and one V(8) atom to form OLi3V2 square pyramids that share a cornercorner with one O(3)Li4V2 octahedra, a cornercorner with one O(4)Li4V2 octahedra, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, corners with two equivalent O(6)Li3V2 square pyramids, an edgeedge with one O(3)Li4V2 octahedra, edges with two equivalent O(1)Li4V2 octahedra, an edgeedge with one O(11)Li2V3 square pyramid, an edgeedge with one O(14)Li2V3 square pyramid, an edgeedge with one O(22)Li2V3 square pyramid, an edgeedge with one O(12)Li3V2 square pyramid, and an edgeedge with one O(16)Li3V2 square pyramid. The corner-sharing octahedral tilt angles range from 12-76°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one V(2), one V(7), and one V(8) atom to form OLi2V3 square pyramids that share a cornercorner with one O(1)Li4V2 octahedra, a cornercorner with one O(3)Li4V2 octahedra, a cornercorner with one O(14)Li2V3 square pyramid, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(2)Li3V2 square pyramid, corners with two equivalent O(20)Li2V3 square pyramids, a cornercorner with one O(19)LiV3 trigonal pyramid, an edgeedge with one O(1)Li4V2 octahedra, an edgeedge with one O(22)Li2V3 square pyramid, an edgeedge with one O(8)Li2V3 square pyramid, an edgeedge with one O(10)Li3V2 square pyramid, and an edgeedge with one O(12)Li3V2 square pyramid. The corner-sharing octahedral tilt angles range from 4-8°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Li(9), one V(5), and one V(8) atom to form OLi3V2 square pyramids that share a cornercorner with one O(4)Li4V2 octahedra, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, a cornercorner with one O(16)Li3V2 square pyramid, a cornercorner with one O(2)Li3V2 square pyramid, a cornercorner with one O(5)Li3V2 square pyramid, a cornercorner with one O(6)Li3V2 square pyramid, an edgeedge with one O(18)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, edges with two equivalent O(1)Li4V2 octahedra, an edgeedge with one O(11)Li2V3 square pyramid, an edgeedge with one O(10)Li3V2 square pyramid, and an edgeedge with one O(2)Li3V2 square pyramid. The corner-sharing octahedral tilt angles are 20°. In the thirteenth O site, O(13) is bonded in a distorted square co-planar geometry to one Li(2), one V(4), one V(7), and one V(9) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(7), one V(3), one V(4), and one V(9) atom to form OLi2V3 square pyramids that share a cornercorner with one O(1)Li4V2 octahedra, a cornercorner with one O(3)Li4V2 octahedra, a cornercorner with one O(11)Li2V3 square pyramid, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(2)Li3V2 square pyramid, a cornercorner with one O(19)LiV3 trigonal pyramid, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(22)Li2V3 square pyramid, an edgeedge with one O(10)Li3V2 square pyramid, and an edgeedge with one O(15)Li3V2 square pyramid. The corner-sharing octahedral tilt angles range from 9-16°. In the fifteenth O site, O(15) is bonded to one Li(3), one Li(4), one Li(7), one V(10), and one V(4) atom to form OLi3V2 square pyramids that share a cornercorner with one O(4)Li4V2 octahedra, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(10)Li3V2 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, a cornercorner with one O(2)Li3V2 square pyramid, a cornercorner with one O(5)Li3V2 square pyramid, a cornercorner with one O(6)Li3V2 square pyramid, an edgeedge with one O(18)Li4V2 octahedra, edges with two equivalent O(3)Li4V2 octahedra, an edgeedge with one O(14)Li2V3 square pyramid, an edgeedge with one O(17)Li3V2 square pyramid, an edgeedge with one O(2)Li3V2 square pyramid, and an edgeedge with one O(5)Li3V2 square pyramid. The corner-sharing octahedral tilt angles are 9°. In the sixteenth O site, O(16) is bonded to one Li(10), one Li(6), one Li(8), one V(5), and one V(6) atom to form distorted OLi3V2 square pyramids that share a cornercorner with one O(18)Li4V2 octahedra, a cornercorner with one O(3)Li4V2 octahedra, a cornercorner with one O(4)Li4V2 octahedra, corners with two equivalent O(1)Li4V2 octahedra, a cornercorner with one O(8)Li2V3 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, an edgeedge with one O(4)Li4V2 octahedra, an edgeedge with one O(20)Li2V3 square pyramid, an edgeedge with one O(10)Li3V2 square pyramid, an edgeedge with one O(17)Li3V2 square pyramid, and edges with two equivalent O(6)Li3V2 square pyramids. The corner-sharing octahedral tilt angles range from 9-85°. In the seventeenth O site, O(17) is bonded to one Li(4), one Li(5), one Li(8), one V(10), and one V(6) atom to form OLi3V2 square pyramids that share a cornercorner with one O(1)Li4V2 octahedra, a cornercorner with one O(3)Li4V2 octahedra, a cornercorner with one O(8)Li2V3 square pyramid, a cornercorner with one O(10)Li3V2 square pyramid, a cornercorner with one O(2)Li3V2 square pyramid, a cornercorner with one O(5)Li3V2 square pyramid, a cornercorner with one O(6)Li3V2 square pyramid, a cornercorner with one O(19)LiV3 trigonal pyramid, an edgeedge with one O(18)Li4V2 octahedra, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(15)Li3V2 square pyramid, an edgeedge with one O(16)Li3V2 square pyramid, an edgeedge with one O(5)Li3V2 square pyramid, and an edgeedge with one O(6)Li3V2 square pyramid. The corner-sharing octahedral tilt angles range from 6-9°. In the eighteenth O site, O(18) is bonded to one Li(3), one Li(5), one Li(6), one Li(9), one V(1), and one V(10) atom to form OLi4V2 octahedra that share a cornercorner with one O(1)Li4V2 octahedra, a cornercorner with one O(3)Li4V2 octahedra, a cornercorner with one O(8)Li2V3 square pyramid, a cornercorner with one O(16)Li3V2 square pyramid, a cornercorner with one O(2)Li3V2 square pyramid, edges with two equivalent O(4)Li4V2 octahedra, an edgeedge with one O(20)Li2V3 square pyramid, an edgeedge with one O(8)Li2V3 square pyramid, an edgeedge with one O(12)Li3V2 square pyramid, an edgeedge with one O(15)Li3V2 square pyramid, an edgeedge with one O(17)Li3V2 square pyramid, an edgeedge with one O(2)Li3V2 square pyramid, edges with two equivalent O(5)Li3V2 square pyramids, and an edgeedge with one O(19)LiV3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 4-12°. In the nineteenth O site, O(19) is bonded to one Li(5), one V(1), one V(7), and one V(9) atom to form OLiV3 trigonal pyramids that share a cornercorner with one O(4)Li4V2 octahedra, a cornercorner with one O(11)Li2V3 square pyramid, a cornercorner with one O(14)Li2V3 square pyramid, a cornercorner with one O(8)Li2V3 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, corners with two equivalent O(5)Li3V2 square pyramids, an edgeedge with one O(18)Li4V2 octahedra, an edgeedge with one O(20)Li2V3 square pyramid, and an edgeedge with one O(8)Li2V3 square pyramid. The corner-sharing octahedral tilt angles are 11°. In the twentieth O site, O(20) is bonded to one Li(10), one Li(6), one V(1), one V(2), and one V(7) atom to form OLi2V3 square pyramids that share a cornercorner with one O(4)Li4V2 octahedra, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(5)Li3V2 square pyramid, a cornercorner with one O(6)Li3V2 square pyramid, corners with two equivalent O(11)Li2V3 square pyramids, an edgeedge with one O(18)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, an edgeedge with one O(16)Li3V2 square pyramid, edges with two equivalent O(8)Li2V3 square pyramids, and an edgeedge with one O(19)LiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 4°. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Li(10), one V(3), one V(6), and one V(9) atom. In the twenty-second O site, O(22) is bonded to one Li(1), one Li(7), one V(2), one V(3), and one V(8) atom to form OLi2V3 square pyramids that share a cornercorner with one O(11)Li2V3 square pyramid, a cornercorner with one O(14)Li2V3 square pyramid, a cornercorner with one O(20)Li2V3 square pyramid, a cornercorner with one O(8)Li2V3 square pyramid, a cornercorner with one O(10)Li3V2 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, an edgeedge with one O(1)Li4V2 octahedra, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(11)Li2V3 square pyramid, an edgeedge with one O(14)Li2V3 square pyramid, and an edgeedge with one O(10)Li3V2 square pyramid. In the twenty-third O site, O(23) is bonded in a distorted see-saw-like geometry to one Li(2), one V(2), one V(7), and one V(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Li(7), one V(3), one V(4), and one V(9) atom.

Li5V5O12 crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(14), one O(22), and one O(3) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(9)O6 octahedra, a cornercorner with one Li(4)O5 trigonal bipyramid, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-18°. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(10) bond length is 1.99 Å. The Li(1)-O(11) bond length is 2.52 Å. The Li(1)-O(14) bond length is 2.05 Å. The Li(1)-O(22) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.41 Å. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(12), one O(13), one O(2), and one O(23) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(9)O6 octahedra, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent V(8)O6 octahedra, and an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-25°. The Li(2)-O(1) bond length is 2.29 Å. The Li(2)-O(11) bond length is 2.08 Å. The Li(2)-O(12) bond length is 2.13 Å. The Li(2)-O(13) bond length is 2.46 Å. The Li(2)-O(2) bond length is 1.97 Å. The Li(2)-O(23) bond length is 2.05 Å. In the third Li site, Li(3) is bonded to one O(12), one O(15), one O(18), one O(2), one O(4), and one O(5) atom to form LiO6 octahedra that share a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(10)O6 octahedra, an edgeedge with one Li(4)O5 trigonal bipyramid, an edgeedge with one Li(6)O5 trigonal bipyramid, and edges with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-12°. The Li(3)-O(12) bond length is 2.04 Å. The Li(3)-O(15) bond length is 2.25 Å. The Li(3)-O(18) bond length is 2.04 Å. The Li(3)-O(2) bond length is 2.07 Å. The Li(3)-O(4) bond length is 2.15 Å. The Li(3)-O(5) bond length is 2.13 Å. In the fourth Li site, Li(4) is bonded to one O(15), one O(17), one O(3), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and edges with two equivalent V(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-94°. The Li(4)-O(15) bond length is 2.04 Å. The Li(4)-O(17) bond length is 2.05 Å. The Li(4)-O(3) bond length is 1.99 Å. The Li(4)-O(5) bond length is 2.33 Å. The Li(4)-O(6) bond length is 1.97 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(19), one O(5), one O(8), and one O(9) atom. The Li(5)-O(17) bond length is 2.18 Å. The Li(5)-O(18) bond length is 2.12 Å. The Li(5)-O(19) bond length is 2.02 Å. The Li(5)-O(5) bond length is 1.96 Å. The Li(5)-O(8) bond length is 2.55 Å. The Li(5)-O(9) bond length is 2.03 Å. In the sixth Li site, Li(6) is bonded to one O(16), one O(18), one O(20), one O(4), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Li(9)O5 trigonal bipyramids, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(7)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-84°. The Li(6)-O(16) bond length is 1.96 Å. The Li(6)-O(18) bond length is 2.27 Å. The Li(6)-O(20) bond length is 2.05 Å. The Li(6)-O(4) bond length is 2.10 Å. The Li(6)-O(8) bond length is 2.01 Å. In the seventh Li site, Li(7) is bonded to one O(10), one O(14), one O(15), one O(22), one O(24), and one O(3) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(5)O6 octahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(8)O6 octahedra, an edgeedge with one V(9)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-18°. The Li(7)-O(10) bond length is 2.01 Å. The Li(7)-O(14) bond length is 2.18 Å. The Li(7)-O(15) bond length is 2.21 Å. The Li(7)-O(22) bond length is 2.44 Å. The Li(7)-O(24) bond length is 2.04 Å. The Li(7)-O(3) bond length is 2.01 Å. In the eighth Li site, Li(8) is bonded to one O(1), one O(10), one O(16), one O(17), one O(3), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one Li(4)O5 trigonal bipyramid, a cornercorner with one Li(6)O5 trigonal bipyramid, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(8)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-18°. The Li(8)-O(1) bond length is 2.18 Å. The Li(8)-O(10) bond length is 2.11 Å. The Li(8)-O(16) bond length is 2.09 Å. The Li(8)-O(17) bond length is 2.33 Å. The Li(8)-O(3) bond length is 2.04 Å. The Li(8)-O(6) bond length is 2.08 Å. In the ninth Li site, Li(9) is bonded to one O(1), one O(12), one O(18), one O(2), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(5)O6 octahedra, corners with two equivalent Li(6)O5 trigonal bipyramids, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(8)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-89°. The Li(9)-O(1) bond length is 2.03 Å. The Li(9)-O(12) bond length is 2.02 Å. The Li(9)-O(18) bond length is 2.03 Å. The Li(9)-O(2) bond length is 2.21 Å. The Li(9)-O(4) bond length is 2.09 Å. In the tenth Li site, Li(10) is bonded to one O(16), one O(20), one O(21), one O(4), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(9)O6 octahedra, a cornercorner with one Li(4)O5 trigonal bipyramid, a cornercorner with one Li(6)O5 trigonal bipyramid, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and an edgeedge with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-21°. The Li(10)-O(16) bond length is 2.00 Å. The Li(10)-O(20) bond length is 2.04 Å. The Li(10)-O(21) bond length is 2.35 Å. The Li(10)-O(4) bond length is 2.32 Å. The Li(10)-O(6) bond length is 2.03 Å. The Li(10)-O(7) bond length is 2.08 Å. There are ten inequivalent V sites. In the first V site, V(1) is bonded to one O(18), one O(19), one O(20), one O(4), one O(5), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(9)O6 octahedra, a cornercorner with one Li(4)O5 trigonal bipyramid, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(7)O6 octahedra, an edgeedge with one Li(9)O5 trigonal bipyramid, and edges with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-20°. The V(1)-O(18) bond length is 1.95 Å. The V(1)-O(19) bond length is 1.99 Å. The V(1)-O(20) bond length is 2.01 Å. The V(1)-O(4) bond length is 2.12 Å. The V(1)-O(5) bond length is 1.80 Å. The V(1)-O(8) bond length is 2.07 Å. In the second V site, V(2) is bonded to one O(11), one O(20), one O(22), one O(23), one O(7), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one V(8)O6 octahedra, corners with two equivalent Li(6)O5 trigonal bipyramids, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(8)O6 octahedra, and edges with two equivalent V(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-18°. The V(2)-O(11) bond length is 1.95 Å. The V(2)-O(20) bond length is 2.05 Å. The V(2)-O(22) bond length is 2.11 Å. The V(2)-O(23) bond length is 1.93 Å. The V(2)-O(7) bond length is 1.90 Å. The V(2)-O(8) bond length is 1.95 Å. In the third V site, V(3) is bonded to one O(14), one O(21), one O(22), one O(24), one O(7), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one V(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, and edges with two equivalent V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. The V(3)-O(14) bond length is 2.05 Å. The V(3)-O(21) bond length is 1.82 Å. The V(3)-O(22) bond length is 1.96 Å. The V(3)-O(24) bond length is 2.02 Å. The V(3)-O(7) bond length is 1.99 Å. The V(3)-O(9) bond length is 2.01 Å. In the fourth V site, V(4) is bonded to one O(13), one O(14), one O(15), one O(2), one O(24), and one O(3) atom to form distorted VO6 octahedra that share a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(9)O6 octahedra, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(9)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-20°. The V(4)-O(13) bond length is 2.02 Å. The V(4)-O(14) bond length is 2.04 Å. The V(4)-O(15) bond length is 1.77 Å. The V(4)-O(2) bond length is 1.92 Å. The V(4)-O(24) bond length is 2.31 Å. The V(4)-O(3) bond length is 1.97 Å. In the fifth V site, V(5) is bonded to one O(1), one O(10), one O(12), one O(16), one O(4), and one O(6) atom to form VO6 octahedra that share a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(8)O6 octahedra, a cornercorner with one Li(4)O5 trigonal bipyramid, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(10)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(8)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(6)O5 trigonal bipyramid, and an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-17°. The V(5)-O(1) bond length is 2.00 Å. The V(5)-O(10) bond length is 2.04 Å. The V(5)-O(12) bond length is 2.04 Å. The V(5)-O(16) bond length is 2.02 Å. The V(5)-O(4) bond length is 1.85 Å. The V(5)-O(6) bond length is 1.92 Å. In the sixth V site, V(6) is bonded to one O(16), one O(17), one O(21), one O(6), one O(7), and one O(9) atom to form distorted VO6 octahedra that share a cornercorner with one Li(8)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Li(6)O5 trigonal bipyramid, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(9)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, and an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-18°. The V(6)-O(16) bond length is 1.92 Å. The V(6)-O(17) bond length is 1.78 Å. The V(6)-O(21) bond length is 2.06 Å. The V(6)-O(6) bond length is 1.99 Å. The V(6)-O(7) bond length is 2.21 Å. The V(6)-O(9) bond length is 2.01 Å. In the seventh V site, V(7) is bonded to one O(11), one O(13), one O(19), one O(20), one O(23), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(8)O6 octahedra, an edgeedge with one V(9)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and an edgeedge with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-25°. The V(7)-O(11) bond length is 2.04 Å. The V(7)-O(13) bond length is 2.02 Å. The V(7)-O(19) bond length is 2.00 Å. The V(7)-O(20) bond length is 2.08 Å. The V(7)-O(23) bond length is 2.01 Å. The V(7)-O(8) bond length is 2.02 Å. In the eighth V site, V(8) is bonded to one O(1), one O(10), one O(11), one O(12), one O(22), and one O(23) atom to form VO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-14°. The V(8)-O(1) bond length is 1.96 Å. The V(8)-O(10) bond length is 1.90 Å. The V(8)-O(11) bond length is 2.08 Å. The V(8)-O(12) bond length is 1.87 Å. The V(8)-O(22) bond length is 2.07 Å. The V(8)-O(23) bond length is 2.00 Å. In the ninth V site, V(9) is bonded to one O(13), one O(14), one O(19), one O(21), one O(24), and one O(9) atom to form distorted VO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(10)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(7)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. The V(9)-O(13) bond length is 1.91 Å. The V(9)-O(14) bond length is 2.03 Å. The V(9)-O(19) bond length is 1.97 Å. The V(9)-O(21) bond length is 2.26 Å. The V(9)-O(24) bond length is 1.84 Å. The V(9)-O(9) bond length is 1.96 Å. In the tenth V site, V(10) is bonded to one O(15), one O(17), one O(18), one O(2), one O(3), and one O(5) atom to form VO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one Li(6)O5 trigonal bipyramid, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(9)O5 trigonal bipyramid, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-15°. The V(10)-O(15) bond length is 2.05 Å. The V(10)-O(17) bond length is 2.06 Å. The V(10)-O(18) bond length is 2.02 Å. The V(10)-O(2) bond length is 1.98 Å. The V(10)-O(3) bond length is 2.02 Å. The V(10)-O(5) bond length is 2.10 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(8), one Li(9), one V(5), and one V(8) atom to form OLi4V2 octahedra that share a cornercorner with one O(18)Li4V2 octahedra, a cornercorner with one O(11)Li2V3 square pyramid, a cornercorner with one O(14)Li2V3 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, corners with two equivalent O(16)Li3V2 square pyramids, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, an edgeedge with one O(11)Li2V3 square pyramid, an edgeedge with one O(22)Li2V3 square pyramid, an edgeedge with one O(2)Li3V2 square pyramid, an edgeedge with one O(6)Li3V2 square pyramid, edges with two equivalent O(10)Li3V2 square pyramids, and edges with two equivalent O(12)Li3V2 square pyramids. The corner-sharing octahedral tilt angles are 12°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(9), one V(10), and one V(4) atom to form OLi3V2 square pyramids that share a cornercorner with one O(18)Li4V2 octahedra, a cornercorner with one O(11)Li2V3 square pyramid, a cornercorner with one O(14)Li2V3 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, an edgeedge with one O(1)Li4V2 octahedra, an edgeedge with one O(18)Li4V2 octahedra, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, an edgeedge with one O(12)Li3V2 square pyramid, an edgeedge with one O(15)Li3V2 square pyramid, and an edgeedge with one O(5)Li3V2 square pyramid. The corner-sharing octahedral tilt angles are 14°. In the third O site, O(3) is bonded to one Li(1), one Li(4), one Li(7), one Li(8), one V(10), and one V(4) atom to form OLi4V2 octahedra that share a cornercorner with one O(18)Li4V2 octahedra, a cornercorner with one O(11)Li2V3 square pyramid, a cornercorner with one O(14)Li2V3 square pyramid, a cornercorner with one O(10)Li3V2 square pyramid, a cornercorner with one O(16)Li3V2 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, an edgeedge with one O(1)Li4V2 octahedra, an edgeedge with one O(14)Li2V3 square pyramid, an edgeedge with one O(22)Li2V3 square pyramid, an edgeedge with one O(10)Li3V2 square pyramid, an edgeedge with one O(17)Li3V2 square pyramid, an edgeedge with one O(2)Li3V2 square pyramid, an edgeedge with one O(5)Li3V2 square pyramid, an edgeedge with one O(6)Li3V2 square pyramid, and edges with two equivalent O(15)Li3V2 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O(4) is bonded to one Li(10), one Li(3), one Li(6), one Li(9), one V(1), and one V(5) atom to form OLi4V2 octahedra that share a cornercorner with one O(20)Li2V3 square pyramid, a cornercorner with one O(10)Li3V2 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, a cornercorner with one O(16)Li3V2 square pyramid, a cornercorner with one O(19)LiV3 trigonal pyramid, an edgeedge with one O(1)Li4V2 octahedra, edges with two equivalent O(18)Li4V2 octahedra, an edgeedge with one O(20)Li2V3 square pyramid, an edgeedge with one O(8)Li2V3 square pyramid, an edgeedge with one O(12)Li3V2 square pyramid, an edgeedge with one O(16)Li3V2 square pyramid, an edgeedge with one O(2)Li3V2 square pyramid, an edgeedge with one O(5)Li3V2 square pyramid, and an edgeedge with one O(6)Li3V2 square pyramid. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Li(5), one V(1), and one V(10) atom to form OLi3V2 square pyramids that share a cornercorner with one O(20)Li2V3 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, a cornercorner with one O(6)Li3V2 square pyramid, corners with two equivalent O(19)LiV3 trigonal pyramids, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, edges with two equivalent O(18)Li4V2 octahedra, an edgeedge with one O(8)Li2V3 square pyramid, an edgeedge with one O(15)Li3V2 square pyramid, an edgeedge with one O(17)Li3V2 square pyramid, and an edgeedge with one O(2)Li3V2 square pyramid. In the sixth O site, O(6) is bonded to one Li(10), one Li(4), one Li(8), one V(5), and one V(6) atom to form OLi3V2 square pyramids that share a cornercorner with one O(20)Li2V3 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, a cornercorner with one O(5)Li3V2 square pyramid, corners with two equivalent O(10)Li3V2 square pyramids, an edgeedge with one O(1)Li4V2 octahedra, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, an edgeedge with one O(17)Li3V2 square pyramid, and edges with two equivalent O(16)Li3V2 square pyramids. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(10), one V(2), one V(3), and one V(6) atom. In the eighth O site, O(8) is bonded to one Li(5), one Li(6), one V(1), one V(2), and one V(7) atom to form distorted OLi2V3 square pyramids that share a cornercorner with one O(18)Li4V2 octahedra, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(16)Li3V2 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, a cornercorner with one O(19)LiV3 trigonal pyramid, an edgeedge with one O(18)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, an edgeedge with one O(11)Li2V3 square pyramid, an edgeedge with one O(5)Li3V2 square pyramid, edges with two equivalent O(20)Li2V3 square pyramids, and an edgeedge with one O(19)LiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 10°. In the ninth O site, O(9) is bonded in a see-saw-like geometry to one Li(5), one V(3), one V(6), and one V(9) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(7), one Li(8), one V(5), and one V(8) atom to form OLi3V2 square pyramids that share a cornercorner with one O(3)Li4V2 octahedra, a cornercorner with one O(4)Li4V2 octahedra, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, corners with two equivalent O(6)Li3V2 square pyramids, an edgeedge with one O(3)Li4V2 octahedra, edges with two equivalent O(1)Li4V2 octahedra, an edgeedge with one O(11)Li2V3 square pyramid, an edgeedge with one O(14)Li2V3 square pyramid, an edgeedge with one O(22)Li2V3 square pyramid, an edgeedge with one O(12)Li3V2 square pyramid, and an edgeedge with one O(16)Li3V2 square pyramid. The corner-sharing octahedral tilt angles range from 12-76°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one V(2), one V(7), and one V(8) atom to form OLi2V3 square pyramids that share a cornercorner with one O(1)Li4V2 octahedra, a cornercorner with one O(3)Li4V2 octahedra, a cornercorner with one O(14)Li2V3 square pyramid, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(2)Li3V2 square pyramid, corners with two equivalent O(20)Li2V3 square pyramids, a cornercorner with one O(19)LiV3 trigonal pyramid, an edgeedge with one O(1)Li4V2 octahedra, an edgeedge with one O(22)Li2V3 square pyramid, an edgeedge with one O(8)Li2V3 square pyramid, an edgeedge with one O(10)Li3V2 square pyramid, and an edgeedge with one O(12)Li3V2 square pyramid. The corner-sharing octahedral tilt angles range from 4-8°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Li(9), one V(5), and one V(8) atom to form OLi3V2 square pyramids that share a cornercorner with one O(4)Li4V2 octahedra, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, a cornercorner with one O(16)Li3V2 square pyramid, a cornercorner with one O(2)Li3V2 square pyramid, a cornercorner with one O(5)Li3V2 square pyramid, a cornercorner with one O(6)Li3V2 square pyramid, an edgeedge with one O(18)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, edges with two equivalent O(1)Li4V2 octahedra, an edgeedge with one O(11)Li2V3 square pyramid, an edgeedge with one O(10)Li3V2 square pyramid, and an edgeedge with one O(2)Li3V2 square pyramid. The corner-sharing octahedral tilt angles are 20°. In the thirteenth O site, O(13) is bonded in a distorted square co-planar geometry to one Li(2), one V(4), one V(7), and one V(9) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(7), one V(3), one V(4), and one V(9) atom to form OLi2V3 square pyramids that share a cornercorner with one O(1)Li4V2 octahedra, a cornercorner with one O(3)Li4V2 octahedra, a cornercorner with one O(11)Li2V3 square pyramid, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(2)Li3V2 square pyramid, a cornercorner with one O(19)LiV3 trigonal pyramid, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(22)Li2V3 square pyramid, an edgeedge with one O(10)Li3V2 square pyramid, and an edgeedge with one O(15)Li3V2 square pyramid. The corner-sharing octahedral tilt angles range from 9-16°. In the fifteenth O site, O(15) is bonded to one Li(3), one Li(4), one Li(7), one V(10), and one V(4) atom to form OLi3V2 square pyramids that share a cornercorner with one O(4)Li4V2 octahedra, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(10)Li3V2 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, a cornercorner with one O(2)Li3V2 square pyramid, a cornercorner with one O(5)Li3V2 square pyramid, a cornercorner with one O(6)Li3V2 square pyramid, an edgeedge with one O(18)Li4V2 octahedra, edges with two equivalent O(3)Li4V2 octahedra, an edgeedge with one O(14)Li2V3 square pyramid, an edgeedge with one O(17)Li3V2 square pyramid, an edgeedge with one O(2)Li3V2 square pyramid, and an edgeedge with one O(5)Li3V2 square pyramid. The corner-sharing octahedral tilt angles are 9°. In the sixteenth O site, O(16) is bonded to one Li(10), one Li(6), one Li(8), one V(5), and one V(6) atom to form distorted OLi3V2 square pyramids that share a cornercorner with one O(18)Li4V2 octahedra, a cornercorner with one O(3)Li4V2 octahedra, a cornercorner with one O(4)Li4V2 octahedra, corners with two equivalent O(1)Li4V2 octahedra, a cornercorner with one O(8)Li2V3 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, an edgeedge with one O(4)Li4V2 octahedra, an edgeedge with one O(20)Li2V3 square pyramid, an edgeedge with one O(10)Li3V2 square pyramid, an edgeedge with one O(17)Li3V2 square pyramid, and edges with two equivalent O(6)Li3V2 square pyramids. The corner-sharing octahedral tilt angles range from 9-85°. In the seventeenth O site, O(17) is bonded to one Li(4), one Li(5), one Li(8), one V(10), and one V(6) atom to form OLi3V2 square pyramids that share a cornercorner with one O(1)Li4V2 octahedra, a cornercorner with one O(3)Li4V2 octahedra, a cornercorner with one O(8)Li2V3 square pyramid, a cornercorner with one O(10)Li3V2 square pyramid, a cornercorner with one O(2)Li3V2 square pyramid, a cornercorner with one O(5)Li3V2 square pyramid, a cornercorner with one O(6)Li3V2 square pyramid, a cornercorner with one O(19)LiV3 trigonal pyramid, an edgeedge with one O(18)Li4V2 octahedra, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(15)Li3V2 square pyramid, an edgeedge with one O(16)Li3V2 square pyramid, an edgeedge with one O(5)Li3V2 square pyramid, and an edgeedge with one O(6)Li3V2 square pyramid. The corner-sharing octahedral tilt angles range from 6-9°. In the eighteenth O site, O(18) is bonded to one Li(3), one Li(5), one Li(6), one Li(9), one V(1), and one V(10) atom to form OLi4V2 octahedra that share a cornercorner with one O(1)Li4V2 octahedra, a cornercorner with one O(3)Li4V2 octahedra, a cornercorner with one O(8)Li2V3 square pyramid, a cornercorner with one O(16)Li3V2 square pyramid, a cornercorner with one O(2)Li3V2 square pyramid, edges with two equivalent O(4)Li4V2 octahedra, an edgeedge with one O(20)Li2V3 square pyramid, an edgeedge with one O(8)Li2V3 square pyramid, an edgeedge with one O(12)Li3V2 square pyramid, an edgeedge with one O(15)Li3V2 square pyramid, an edgeedge with one O(17)Li3V2 square pyramid, an edgeedge with one O(2)Li3V2 square pyramid, edges with two equivalent O(5)Li3V2 square pyramids, and an edgeedge with one O(19)LiV3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 4-12°. In the nineteenth O site, O(19) is bonded to one Li(5), one V(1), one V(7), and one V(9) atom to form OLiV3 trigonal pyramids that share a cornercorner with one O(4)Li4V2 octahedra, a cornercorner with one O(11)Li2V3 square pyramid, a cornercorner with one O(14)Li2V3 square pyramid, a cornercorner with one O(8)Li2V3 square pyramid, a cornercorner with one O(17)Li3V2 square pyramid, corners with two equivalent O(5)Li3V2 square pyramids, an edgeedge with one O(18)Li4V2 octahedra, an edgeedge with one O(20)Li2V3 square pyramid, and an edgeedge with one O(8)Li2V3 square pyramid. The corner-sharing octahedral tilt angles are 11°. In the twentieth O site, O(20) is bonded to one Li(10), one Li(6), one V(1), one V(2), and one V(7) atom to form OLi2V3 square pyramids that share a cornercorner with one O(4)Li4V2 octahedra, a cornercorner with one O(22)Li2V3 square pyramid, a cornercorner with one O(5)Li3V2 square pyramid, a cornercorner with one O(6)Li3V2 square pyramid, corners with two equivalent O(11)Li2V3 square pyramids, an edgeedge with one O(18)Li4V2 octahedra, an edgeedge with one O(4)Li4V2 octahedra, an edgeedge with one O(16)Li3V2 square pyramid, edges with two equivalent O(8)Li2V3 square pyramids, and an edgeedge with one O(19)LiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 4°. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Li(10), one V(3), one V(6), and one V(9) atom. In the twenty-second O site, O(22) is bonded to one Li(1), one Li(7), one V(2), one V(3), and one V(8) atom to form OLi2V3 square pyramids that share a cornercorner with one O(11)Li2V3 square pyramid, a cornercorner with one O(14)Li2V3 square pyramid, a cornercorner with one O(20)Li2V3 square pyramid, a cornercorner with one O(8)Li2V3 square pyramid, a cornercorner with one O(10)Li3V2 square pyramid, a cornercorner with one O(12)Li3V2 square pyramid, a cornercorner with one O(15)Li3V2 square pyramid, an edgeedge with one O(1)Li4V2 octahedra, an edgeedge with one O(3)Li4V2 octahedra, an edgeedge with one O(11)Li2V3 square pyramid, an edgeedge with one O(14)Li2V3 square pyramid, and an edgeedge with one O(10)Li3V2 square pyramid. In the twenty-third O site, O(23) is bonded in a distorted see-saw-like geometry to one Li(2), one V(2), one V(7), and one V(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Li(7), one V(3), one V(4), and one V(9) atom.

[CIF] data_Li5V5O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.057 _cell_length_b 9.202 _cell_length_c 9.463 _cell_angle_alpha 84.512 _cell_angle_beta 86.258 _cell_angle_gamma 84.959 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5V5O12 _chemical_formula_sum 'Li10 V10 O24' _cell_volume 435.935 _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 0.254 0.073 0.005 1.0 Li Li1 1 0.224 0.428 0.000 1.0 Li Li2 1 0.395 0.534 0.247 1.0 Li Li3 1 0.330 0.865 0.269 1.0 Li Li4 1 0.477 0.678 0.501 1.0 Li Li5 1 0.531 0.340 0.488 1.0 Li Li6 1 0.735 0.922 0.009 1.0 Li Li7 1 0.891 0.041 0.249 1.0 Li Li8 1 0.884 0.399 0.229 1.0 Li Li9 1 0.985 0.169 0.492 1.0 V V10 1 0.003 0.513 0.496 1.0 V V11 1 0.152 0.284 0.746 1.0 V V12 1 0.101 0.964 0.743 1.0 V V13 1 0.269 0.741 0.018 1.0 V V14 1 0.356 0.214 0.255 1.0 V V15 1 0.529 0.993 0.488 1.0 V V16 1 0.617 0.460 0.751 1.0 V V17 1 0.747 0.246 0.008 1.0 V V18 1 0.642 0.777 0.762 1.0 V V19 1 0.863 0.708 0.250 1.0 O O20 1 0.055 0.228 0.126 1.0 O O21 1 0.080 0.586 0.117 1.0 O O22 1 0.040 0.872 0.135 1.0 O O23 1 0.197 0.358 0.364 1.0 O O24 1 0.163 0.660 0.395 1.0 O O25 1 0.227 0.045 0.363 1.0 O O26 1 0.282 0.128 0.636 1.0 O O27 1 0.303 0.448 0.632 1.0 O O28 1 0.366 0.843 0.627 1.0 O O29 1 0.572 0.091 0.113 1.0 O O30 1 0.446 0.290 0.867 1.0 O O31 1 0.553 0.369 0.130 1.0 O O32 1 0.460 0.625 0.866 1.0 O O33 1 0.396 0.909 0.881 1.0 O O34 1 0.540 0.738 0.128 1.0 O O35 1 0.654 0.168 0.388 1.0 O O36 1 0.668 0.857 0.378 1.0 O O37 1 0.712 0.537 0.369 1.0 O O38 1 0.776 0.626 0.634 1.0 O O39 1 0.853 0.339 0.609 1.0 O O40 1 0.821 0.968 0.632 1.0 O O41 1 0.969 0.114 0.870 1.0 O O42 1 0.922 0.395 0.875 1.0 O O43 1 0.934 0.798 0.861 1.0 [/CIF]

LiSr4Sm2Ta2O12

P1

triclinic

LiSr4Sm2Ta2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(3), one O(5), and one O(6) atom. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(7), and one O(9) atom. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(7), and one O(8) atom to form SmO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-30°. In the second Sm site, Sm(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form distorted SmO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-39°. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form TaO6 octahedra that share corners with two equivalent Sm(1)O6 octahedra and corners with four equivalent Sm(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-39°. In the second Ta site, Ta(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form TaO6 octahedra that share corners with two equivalent Sm(2)O6 octahedra and corners with four equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(3), one Sm(1), and one Ta(1) atom to form distorted corner-sharing OSr2SmTa tetrahedra. In the second O site, O(2) is bonded to one Sr(2), one Sr(4), one Sm(1), and one Ta(1) atom to form distorted corner-sharing OSr2SmTa tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Sr(1), one Sr(3), one Sm(2), and one Ta(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Sr(2), one Sr(4), one Sm(2), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Sr(3), one Sm(2), and one Ta(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(1), one Sr(2), one Sr(4), one Sm(2), and one Ta(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Sm(1), and one Ta(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), one Sm(1), and one Ta(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Sm(2), and one Ta(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Sr(3), one Sr(4), one Sm(2), and one Ta(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sm(1), and one Ta(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(4), one Sm(1), and one Ta(2) atom.

LiSr4Sm2Ta2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(3), one O(5), and one O(6) atom. The Li(1)-O(10) bond length is 1.84 Å. The Li(1)-O(3) bond length is 2.39 Å. The Li(1)-O(5) bond length is 1.81 Å. The Li(1)-O(6) bond length is 1.95 Å. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(7), and one O(9) atom. The Sr(1)-O(1) bond length is 2.53 Å. The Sr(1)-O(11) bond length is 2.48 Å. The Sr(1)-O(12) bond length is 2.59 Å. The Sr(1)-O(3) bond length is 2.64 Å. The Sr(1)-O(7) bond length is 2.58 Å. The Sr(1)-O(9) bond length is 2.98 Å. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. The Sr(2)-O(11) bond length is 2.75 Å. The Sr(2)-O(12) bond length is 2.52 Å. The Sr(2)-O(2) bond length is 2.69 Å. The Sr(2)-O(4) bond length is 2.54 Å. The Sr(2)-O(6) bond length is 2.62 Å. The Sr(2)-O(8) bond length is 2.76 Å. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. The Sr(3)-O(1) bond length is 2.51 Å. The Sr(3)-O(10) bond length is 2.75 Å. The Sr(3)-O(11) bond length is 2.92 Å. The Sr(3)-O(3) bond length is 2.62 Å. The Sr(3)-O(5) bond length is 3.09 Å. The Sr(3)-O(7) bond length is 2.56 Å. The Sr(3)-O(8) bond length is 3.07 Å. The Sr(3)-O(9) bond length is 2.59 Å. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. The Sr(4)-O(10) bond length is 2.60 Å. The Sr(4)-O(12) bond length is 2.93 Å. The Sr(4)-O(2) bond length is 2.54 Å. The Sr(4)-O(4) bond length is 2.64 Å. The Sr(4)-O(6) bond length is 3.14 Å. The Sr(4)-O(7) bond length is 2.98 Å. The Sr(4)-O(8) bond length is 2.56 Å. The Sr(4)-O(9) bond length is 2.91 Å. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(7), and one O(8) atom to form SmO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-30°. The Sm(1)-O(1) bond length is 2.36 Å. The Sm(1)-O(11) bond length is 2.30 Å. The Sm(1)-O(12) bond length is 2.33 Å. The Sm(1)-O(2) bond length is 2.34 Å. The Sm(1)-O(7) bond length is 2.38 Å. The Sm(1)-O(8) bond length is 2.31 Å. In the second Sm site, Sm(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form distorted SmO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-39°. The Sm(2)-O(10) bond length is 2.47 Å. The Sm(2)-O(3) bond length is 2.42 Å. The Sm(2)-O(4) bond length is 2.28 Å. The Sm(2)-O(5) bond length is 2.29 Å. The Sm(2)-O(6) bond length is 2.46 Å. The Sm(2)-O(9) bond length is 2.26 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form TaO6 octahedra that share corners with two equivalent Sm(1)O6 octahedra and corners with four equivalent Sm(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-39°. The Ta(1)-O(1) bond length is 2.03 Å. The Ta(1)-O(10) bond length is 2.10 Å. The Ta(1)-O(2) bond length is 2.02 Å. The Ta(1)-O(5) bond length is 2.12 Å. The Ta(1)-O(6) bond length is 2.03 Å. The Ta(1)-O(9) bond length is 2.00 Å. In the second Ta site, Ta(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form TaO6 octahedra that share corners with two equivalent Sm(2)O6 octahedra and corners with four equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. The Ta(2)-O(11) bond length is 2.03 Å. The Ta(2)-O(12) bond length is 2.03 Å. The Ta(2)-O(3) bond length is 2.08 Å. The Ta(2)-O(4) bond length is 2.05 Å. The Ta(2)-O(7) bond length is 2.05 Å. The Ta(2)-O(8) bond length is 2.02 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(3), one Sm(1), and one Ta(1) atom to form distorted corner-sharing OSr2SmTa tetrahedra. In the second O site, O(2) is bonded to one Sr(2), one Sr(4), one Sm(1), and one Ta(1) atom to form distorted corner-sharing OSr2SmTa tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Sr(1), one Sr(3), one Sm(2), and one Ta(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Sr(2), one Sr(4), one Sm(2), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Sr(3), one Sm(2), and one Ta(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(1), one Sr(2), one Sr(4), one Sm(2), and one Ta(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Sm(1), and one Ta(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), one Sm(1), and one Ta(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Sm(2), and one Ta(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Sr(3), one Sr(4), one Sm(2), and one Ta(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sm(1), and one Ta(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(4), one Sm(1), and one Ta(2) atom.

[CIF] data_Sr4LiSm2Ta2O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.939 _cell_length_b 6.050 _cell_length_c 8.489 _cell_angle_alpha 90.689 _cell_angle_beta 88.203 _cell_angle_gamma 89.932 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4LiSm2Ta2O12 _chemical_formula_sum 'Sr4 Li1 Sm2 Ta2 O12' _cell_volume 304.869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.026 0.429 0.292 1.0 Sr Sr1 1 0.997 0.542 0.729 1.0 Sr Sr2 1 0.502 0.955 0.247 1.0 Sr Sr3 1 0.502 0.037 0.746 1.0 Li Li4 1 0.868 0.601 0.052 1.0 Sm Sm5 1 0.005 0.989 0.501 1.0 Sm Sm6 1 0.461 0.498 0.995 1.0 Ta Ta7 1 0.992 0.020 0.999 1.0 Ta Ta8 1 0.511 0.496 0.497 1.0 O O9 1 0.917 0.032 0.234 1.0 O O10 1 0.078 0.976 0.769 1.0 O O11 1 0.598 0.532 0.260 1.0 O O12 1 0.417 0.465 0.731 1.0 O O13 1 0.151 0.714 0.045 1.0 O O14 1 0.825 0.306 0.961 1.0 O O15 1 0.321 0.222 0.452 1.0 O O16 1 0.695 0.766 0.550 1.0 O O17 1 0.282 0.175 0.042 1.0 O O18 1 0.705 0.826 0.966 1.0 O O19 1 0.234 0.684 0.466 1.0 O O20 1 0.787 0.307 0.536 1.0 [/CIF]

Na5H7(Se2O9)2

P1

triclinic

Na5H7(Se2O9)2 crystallizes in the triclinic P1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(13), one O(16), one O(18), one O(4), one O(7), 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(14), one O(15), one O(17), one O(3), and one O(8) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(4) atom. In the fourth Na site, Na(4) is bonded to one O(1), one O(12), one O(4), one O(5), and one O(6) atom to form distorted NaO5 trigonal bipyramids that share a cornercorner with one Se(2)O4 tetrahedra, corners with two equivalent Se(1)O4 tetrahedra, and corners with two equivalent Se(4)O4 tetrahedra. In the fifth Na site, Na(5) is bonded in a 5-coordinate geometry to one O(11), one O(2), one O(3), one O(5), and one O(6) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(15) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(16) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(10) and one O(15) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(16) atom. In the seventh H site, H(7) is bonded in a distorted linear geometry to one O(1) and one O(17) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one O(1), one O(5), one O(7), and one O(9) atom to form SeO4 tetrahedra that share corners with two equivalent Na(4)O5 trigonal bipyramids. In the second Se site, Se(2) is bonded to one O(10), one O(2), one O(6), and one O(8) atom to form SeO4 tetrahedra that share a cornercorner with one Na(4)O5 trigonal bipyramid. In the third Se site, Se(3) is bonded in a tetrahedral geometry to one O(11), one O(13), one O(17), and one O(3) atom. In the fourth Se site, Se(4) is bonded to one O(12), one O(14), one O(18), and one O(4) atom to form SeO4 tetrahedra that share corners with two equivalent Na(4)O5 trigonal bipyramids. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Na(4), one H(7), and one Se(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(5) and one Se(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(2), one Na(5), and one Se(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Na(4), and one Se(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(4), one Na(5), and one Se(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Na(4), one Na(5), and one Se(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Na(1), one H(3), and one Se(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Na(2), one H(4), and one Se(2) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Na(1) and one Se(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one H(5), and one Se(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(3), one Na(5), and one Se(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(3), one Na(4), and one Se(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Na(1) and one Se(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(3), and one Se(4) atom. In the fifteenth O site, O(15) is bonded in a distorted water-like geometry to one Na(2), one Na(3), one H(1), and one H(5) atom. In the sixteenth O site, O(16) is bonded in a distorted water-like geometry to one Na(1), one Na(3), one H(2), and one H(6) atom. In the seventeenth O site, O(17) is bonded in a 1-coordinate geometry to one Na(2), one H(7), and one Se(3) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Na(1) and one Se(4) atom.

Na5H7(Se2O9)2 crystallizes in the triclinic P1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(13), one O(16), one O(18), one O(4), one O(7), and one O(9) atom. The Na(1)-O(13) bond length is 2.46 Å. The Na(1)-O(16) bond length is 2.37 Å. The Na(1)-O(18) bond length is 2.41 Å. The Na(1)-O(4) bond length is 2.49 Å. The Na(1)-O(7) bond length is 2.76 Å. The Na(1)-O(9) bond length is 2.58 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(15), one O(17), one O(3), and one O(8) atom. The Na(2)-O(10) bond length is 2.50 Å. The Na(2)-O(14) bond length is 2.30 Å. The Na(2)-O(15) bond length is 2.32 Å. The Na(2)-O(17) bond length is 2.68 Å. The Na(2)-O(3) bond length is 2.52 Å. The Na(2)-O(8) bond length is 2.73 Å. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(4) atom. The Na(3)-O(11) bond length is 2.82 Å. The Na(3)-O(12) bond length is 2.83 Å. The Na(3)-O(14) bond length is 2.94 Å. The Na(3)-O(15) bond length is 2.27 Å. The Na(3)-O(16) bond length is 2.26 Å. The Na(3)-O(4) bond length is 2.67 Å. In the fourth Na site, Na(4) is bonded to one O(1), one O(12), one O(4), one O(5), and one O(6) atom to form distorted NaO5 trigonal bipyramids that share a cornercorner with one Se(2)O4 tetrahedra, corners with two equivalent Se(1)O4 tetrahedra, and corners with two equivalent Se(4)O4 tetrahedra. The Na(4)-O(1) bond length is 2.40 Å. The Na(4)-O(12) bond length is 2.38 Å. The Na(4)-O(4) bond length is 2.33 Å. The Na(4)-O(5) bond length is 2.62 Å. The Na(4)-O(6) bond length is 2.61 Å. In the fifth Na site, Na(5) is bonded in a 5-coordinate geometry to one O(11), one O(2), one O(3), one O(5), and one O(6) atom. The Na(5)-O(11) bond length is 2.38 Å. The Na(5)-O(2) bond length is 2.32 Å. The Na(5)-O(3) bond length is 2.40 Å. The Na(5)-O(5) bond length is 2.46 Å. The Na(5)-O(6) bond length is 2.45 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(15) atom. The H(1)-O(15) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(16) atom. The H(2)-O(16) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) atom. The H(3)-O(7) bond length is 0.99 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(8) atom. The H(4)-O(8) bond length is 0.99 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(10) and one O(15) atom. The H(5)-O(10) bond length is 1.73 Å. The H(5)-O(15) bond length is 0.99 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(16) atom. The H(6)-O(16) bond length is 0.98 Å. In the seventh H site, H(7) is bonded in a distorted linear geometry to one O(1) and one O(17) atom. The H(7)-O(1) bond length is 1.62 Å. The H(7)-O(17) bond length is 1.02 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one O(1), one O(5), one O(7), and one O(9) atom to form SeO4 tetrahedra that share corners with two equivalent Na(4)O5 trigonal bipyramids. The Se(1)-O(1) bond length is 1.65 Å. The Se(1)-O(5) bond length is 1.65 Å. The Se(1)-O(7) bond length is 1.81 Å. The Se(1)-O(9) bond length is 1.65 Å. In the second Se site, Se(2) is bonded to one O(10), one O(2), one O(6), and one O(8) atom to form SeO4 tetrahedra that share a cornercorner with one Na(4)O5 trigonal bipyramid. The Se(2)-O(10) bond length is 1.67 Å. The Se(2)-O(2) bond length is 1.62 Å. The Se(2)-O(6) bond length is 1.66 Å. The Se(2)-O(8) bond length is 1.82 Å. In the third Se site, Se(3) is bonded in a tetrahedral geometry to one O(11), one O(13), one O(17), and one O(3) atom. The Se(3)-O(11) bond length is 1.66 Å. The Se(3)-O(13) bond length is 1.64 Å. The Se(3)-O(17) bond length is 1.78 Å. The Se(3)-O(3) bond length is 1.67 Å. In the fourth Se site, Se(4) is bonded to one O(12), one O(14), one O(18), and one O(4) atom to form SeO4 tetrahedra that share corners with two equivalent Na(4)O5 trigonal bipyramids. The Se(4)-O(12) bond length is 1.69 Å. The Se(4)-O(14) bond length is 1.67 Å. The Se(4)-O(18) bond length is 1.66 Å. The Se(4)-O(4) bond length is 1.70 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Na(4), one H(7), and one Se(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(5) and one Se(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(2), one Na(5), and one Se(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Na(4), and one Se(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(4), one Na(5), and one Se(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Na(4), one Na(5), and one Se(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Na(1), one H(3), and one Se(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Na(2), one H(4), and one Se(2) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Na(1) and one Se(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one H(5), and one Se(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(3), one Na(5), and one Se(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(3), one Na(4), and one Se(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Na(1) and one Se(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(3), and one Se(4) atom. In the fifteenth O site, O(15) is bonded in a distorted water-like geometry to one Na(2), one Na(3), one H(1), and one H(5) atom. In the sixteenth O site, O(16) is bonded in a distorted water-like geometry to one Na(1), one Na(3), one H(2), and one H(6) atom. In the seventeenth O site, O(17) is bonded in a 1-coordinate geometry to one Na(2), one H(7), and one Se(3) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Na(1) and one Se(4) atom.

[CIF] data_Na5H7(Se2O9)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.200 _cell_length_b 7.254 _cell_length_c 10.277 _cell_angle_alpha 99.138 _cell_angle_beta 96.707 _cell_angle_gamma 99.918 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5H7(Se2O9)2 _chemical_formula_sum 'Na5 H7 Se4 O18' _cell_volume 444.534 _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 0.872 0.287 0.332 1.0 Na Na1 1 0.111 0.723 0.667 1.0 Na Na2 1 0.529 0.988 0.489 1.0 Na Na3 1 0.409 0.825 0.129 1.0 Na Na4 1 0.604 0.153 0.888 1.0 H H5 1 0.353 0.616 0.452 1.0 H H6 1 0.648 0.390 0.563 1.0 H H7 1 0.007 0.058 0.125 1.0 H H8 1 0.990 0.925 0.893 1.0 H H9 1 0.523 0.662 0.587 1.0 H H10 1 0.474 0.338 0.431 1.0 H H11 1 0.208 0.434 0.891 1.0 Se Se12 1 0.271 0.324 0.139 1.0 Se Se13 1 0.718 0.660 0.860 1.0 Se Se14 1 0.088 0.209 0.689 1.0 Se Se15 1 0.912 0.793 0.324 1.0 O O16 1 0.257 0.494 0.052 1.0 O O17 1 0.704 0.482 0.939 1.0 O O18 1 0.268 0.075 0.731 1.0 O O19 1 0.737 0.936 0.277 1.0 O O20 1 0.441 0.180 0.096 1.0 O O21 1 0.557 0.814 0.901 1.0 O O22 1 0.999 0.175 0.088 1.0 O O23 1 0.997 0.798 0.915 1.0 O O24 1 0.278 0.396 0.301 1.0 O O25 1 0.722 0.603 0.697 1.0 O O26 1 0.840 0.120 0.723 1.0 O O27 1 0.161 0.882 0.284 1.0 O O28 1 0.093 0.272 0.543 1.0 O O29 1 0.919 0.808 0.488 1.0 O O30 1 0.395 0.701 0.539 1.0 O O31 1 0.603 0.301 0.477 1.0 O O32 1 0.184 0.438 0.792 1.0 O O33 1 0.816 0.569 0.246 1.0 [/CIF]

Ca2CuC(NO)2

P4/mmm

tetragonal

Ca2CuC(NO)2 crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent N(1) and four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. C(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a distorted single-bond geometry to four equivalent Ca(1) and one C(1) atom. O(1) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra are not tilted.

Ca2CuC(NO)2 crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent N(1) and four equivalent O(1) atoms. All Ca(1)-N(1) bond lengths are 2.88 Å. All Ca(1)-O(1) bond lengths are 2.46 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.88 Å. C(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both C(1)-N(1) bond lengths are 1.25 Å. N(1) is bonded in a distorted single-bond geometry to four equivalent Ca(1) and one C(1) atom. O(1) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Ca2CuC(NO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.754 _cell_length_b 3.754 _cell_length_c 7.882 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2CuC(NO)2 _chemical_formula_sum 'Ca2 Cu1 C1 N2 O2' _cell_volume 111.077 _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 0.500 0.500 0.702 1.0 Ca Ca1 1 0.500 0.500 0.298 1.0 Cu Cu2 1 0.000 0.000 0.500 1.0 C C3 1 0.000 0.000 0.000 1.0 N N4 1 0.000 0.000 0.842 1.0 N N5 1 0.000 0.000 0.158 1.0 O O6 1 0.000 0.500 0.500 1.0 O O7 1 0.500 0.000 0.500 1.0 [/CIF]

SmBi

P4/mmm

tetragonal

SmBi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. Sm(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Bi(1) atoms. Bi(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Sm(1) atoms.

SmBi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. Sm(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Bi(1) atoms. All Sm(1)-Bi(1) bond lengths are 3.43 Å. Bi(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Sm(1) atoms.

[CIF] data_SmBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.196 _cell_length_b 4.196 _cell_length_c 3.458 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmBi _chemical_formula_sum 'Sm1 Bi1' _cell_volume 60.878 _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 0.000 0.000 0.000 1.0 Bi Bi1 1 0.500 0.500 0.500 1.0 [/CIF]

SrHfVO6Sn

F-43m

cubic

SrHfVO6Sn crystallizes in the cubic F-43m space group. The structure consists of four 7440-31-5 atoms inside a SrHfVO6 framework. In the SrHfVO6 framework, Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent V(1)O6 octahedra. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), one Hf(1), and one V(1) atom.

SrHfVO6Sn crystallizes in the cubic F-43m space group. The structure consists of four 7440-31-5 atoms inside a SrHfVO6 framework. In the SrHfVO6 framework, Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent V(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.84 Å. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Hf(1)-O(1) bond lengths are 2.07 Å. V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All V(1)-O(1) bond lengths are 1.95 Å. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), one Hf(1), and one V(1) atom.

[CIF] data_SrHfVSnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.684 _cell_length_b 5.684 _cell_length_c 5.684 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHfVSnO6 _chemical_formula_sum 'Sr1 Hf1 V1 Sn1 O6' _cell_volume 129.827 _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 0.750 0.750 0.750 1.0 Hf Hf1 1 0.000 0.000 0.000 1.0 V V2 1 0.500 0.500 0.500 1.0 Sn Sn3 1 0.250 0.250 0.250 1.0 O O4 1 0.743 0.257 0.257 1.0 O O5 1 0.257 0.743 0.743 1.0 O O6 1 0.743 0.257 0.743 1.0 O O7 1 0.257 0.743 0.257 1.0 O O8 1 0.743 0.743 0.257 1.0 O O9 1 0.257 0.257 0.743 1.0 [/CIF]

Mo6Fe3PtN2

P2_1

monoclinic

Mo6Fe3PtN2 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted bent 150 degrees geometry to one Fe(2), two equivalent Fe(1), two equivalent Fe(3), one Pt(1), and two equivalent N(1) atoms. In the second Mo site, Mo(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(3), two equivalent Fe(2), two equivalent Pt(1), and two equivalent N(2) atoms. In the third Mo site, Mo(3) is bonded in a distorted bent 150 degrees geometry to one Fe(3), two equivalent Fe(1), two equivalent Fe(2), one Pt(1), one N(1), and one N(2) atom. In the fourth Mo site, Mo(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Pt(1), one N(1), and one N(2) atom. In the fifth Mo site, Mo(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Pt(1), one N(1), and one N(2) atom. In the sixth Mo site, Mo(6) is bonded in a distorted bent 150 degrees geometry to one Fe(3), two equivalent Fe(1), two equivalent Fe(2), one Pt(1), one N(1), and one N(2) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Mo(2), one Mo(4), one Mo(5), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mo(6), one Fe(3), and two equivalent Fe(2) atoms to form FeFe3Mo9 cuboctahedra that share corners with two equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(2)Fe2Mo9Pt cuboctahedra, corners with four equivalent Pt(1)Fe3Mo9 cuboctahedra, an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with four equivalent Pt(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. In the second Fe site, Fe(2) is bonded to one Mo(1), one Mo(4), one Mo(5), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(6), two equivalent Fe(1), and one Pt(1) atom to form distorted FeFe2Mo9Pt cuboctahedra that share corners with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, corners with four equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with five equivalent Pt(1)Fe3Mo9 cuboctahedra, an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Pt(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Mo(2), one Mo(3), one Mo(6), two equivalent Mo(1), two equivalent Mo(4), two equivalent Mo(5), one Fe(1), and two equivalent Pt(1) atoms. Pt(1) is bonded to one Mo(1), one Mo(3), one Mo(6), two equivalent Mo(2), two equivalent Mo(4), two equivalent Mo(5), one Fe(2), and two equivalent Fe(3) atoms to form distorted PtFe3Mo9 cuboctahedra that share corners with two equivalent Pt(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with five equivalent Fe(2)Fe2Mo9Pt cuboctahedra, an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, faces with two equivalent Pt(1)Fe3Mo9 cuboctahedra, faces with four equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mo(3), one Mo(4), one Mo(5), one Mo(6), and two equivalent Mo(1) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(1)Mo6 octahedra, corners with four equivalent N(2)Mo6 octahedra, an edgeedge with one Fe(2)Fe2Mo9Pt cuboctahedra, an edgeedge with one Pt(1)Fe3Mo9 cuboctahedra, edges with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, and faces with two equivalent Pt(1)Fe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-27°. In the second N site, N(2) is bonded to one Mo(3), one Mo(4), one Mo(5), one Mo(6), and two equivalent Mo(2) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(2)Mo6 octahedra, corners with four equivalent N(1)Mo6 octahedra, an edgeedge with one Fe(1)Fe3Mo9 cuboctahedra, edges with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, edges with two equivalent Pt(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, and faces with two equivalent Pt(1)Fe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-27°.

Mo6Fe3PtN2 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted bent 150 degrees geometry to one Fe(2), two equivalent Fe(1), two equivalent Fe(3), one Pt(1), and two equivalent N(1) atoms. The Mo(1)-Fe(2) bond length is 2.80 Å. There is one shorter (2.79 Å) and one longer (2.85 Å) Mo(1)-Fe(1) bond length. There is one shorter (2.67 Å) and one longer (2.82 Å) Mo(1)-Fe(3) bond length. The Mo(1)-Pt(1) bond length is 2.82 Å. There is one shorter (2.10 Å) and one longer (2.11 Å) Mo(1)-N(1) bond length. In the second Mo site, Mo(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(3), two equivalent Fe(2), two equivalent Pt(1), and two equivalent N(2) atoms. The Mo(2)-Fe(1) bond length is 2.75 Å. The Mo(2)-Fe(3) bond length is 2.69 Å. There is one shorter (2.83 Å) and one longer (2.92 Å) Mo(2)-Fe(2) bond length. There is one shorter (2.79 Å) and one longer (2.81 Å) Mo(2)-Pt(1) bond length. There is one shorter (2.10 Å) and one longer (2.11 Å) Mo(2)-N(2) bond length. In the third Mo site, Mo(3) is bonded in a distorted bent 150 degrees geometry to one Fe(3), two equivalent Fe(1), two equivalent Fe(2), one Pt(1), one N(1), and one N(2) atom. The Mo(3)-Fe(3) bond length is 2.83 Å. There is one shorter (2.74 Å) and one longer (2.79 Å) Mo(3)-Fe(1) bond length. There is one shorter (2.65 Å) and one longer (2.73 Å) Mo(3)-Fe(2) bond length. The Mo(3)-Pt(1) bond length is 2.82 Å. The Mo(3)-N(1) bond length is 2.11 Å. The Mo(3)-N(2) bond length is 2.10 Å. In the fourth Mo site, Mo(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Pt(1), one N(1), and one N(2) atom. The Mo(4)-Fe(1) bond length is 2.76 Å. The Mo(4)-Fe(2) bond length is 2.90 Å. There is one shorter (2.79 Å) and one longer (2.87 Å) Mo(4)-Fe(3) bond length. There is one shorter (2.81 Å) and one longer (2.87 Å) Mo(4)-Pt(1) bond length. The Mo(4)-N(1) bond length is 2.11 Å. The Mo(4)-N(2) bond length is 2.09 Å. In the fifth Mo site, Mo(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Pt(1), one N(1), and one N(2) atom. The Mo(5)-Fe(1) bond length is 2.80 Å. The Mo(5)-Fe(2) bond length is 2.71 Å. There is one shorter (2.72 Å) and one longer (3.04 Å) Mo(5)-Fe(3) bond length. There is one shorter (2.81 Å) and one longer (2.83 Å) Mo(5)-Pt(1) bond length. The Mo(5)-N(1) bond length is 2.10 Å. The Mo(5)-N(2) bond length is 2.10 Å. In the sixth Mo site, Mo(6) is bonded in a distorted bent 150 degrees geometry to one Fe(3), two equivalent Fe(1), two equivalent Fe(2), one Pt(1), one N(1), and one N(2) atom. The Mo(6)-Fe(3) bond length is 2.80 Å. There is one shorter (2.72 Å) and one longer (2.78 Å) Mo(6)-Fe(1) bond length. There is one shorter (2.74 Å) and one longer (2.76 Å) Mo(6)-Fe(2) bond length. The Mo(6)-Pt(1) bond length is 2.86 Å. The Mo(6)-N(1) bond length is 2.10 Å. The Mo(6)-N(2) bond length is 2.12 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Mo(2), one Mo(4), one Mo(5), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mo(6), one Fe(3), and two equivalent Fe(2) atoms to form FeFe3Mo9 cuboctahedra that share corners with two equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(2)Fe2Mo9Pt cuboctahedra, corners with four equivalent Pt(1)Fe3Mo9 cuboctahedra, an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with four equivalent Pt(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. The Fe(1)-Fe(3) bond length is 2.40 Å. There is one shorter (2.43 Å) and one longer (2.44 Å) Fe(1)-Fe(2) bond length. In the second Fe site, Fe(2) is bonded to one Mo(1), one Mo(4), one Mo(5), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(6), two equivalent Fe(1), and one Pt(1) atom to form distorted FeFe2Mo9Pt cuboctahedra that share corners with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, corners with four equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with five equivalent Pt(1)Fe3Mo9 cuboctahedra, an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Pt(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. The Fe(2)-Pt(1) bond length is 2.57 Å. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Mo(2), one Mo(3), one Mo(6), two equivalent Mo(1), two equivalent Mo(4), two equivalent Mo(5), one Fe(1), and two equivalent Pt(1) atoms. Both Fe(3)-Pt(1) bond lengths are 2.56 Å. Pt(1) is bonded to one Mo(1), one Mo(3), one Mo(6), two equivalent Mo(2), two equivalent Mo(4), two equivalent Mo(5), one Fe(2), and two equivalent Fe(3) atoms to form distorted PtFe3Mo9 cuboctahedra that share corners with two equivalent Pt(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with five equivalent Fe(2)Fe2Mo9Pt cuboctahedra, an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, faces with two equivalent Pt(1)Fe3Mo9 cuboctahedra, faces with four equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mo(3), one Mo(4), one Mo(5), one Mo(6), and two equivalent Mo(1) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(1)Mo6 octahedra, corners with four equivalent N(2)Mo6 octahedra, an edgeedge with one Fe(2)Fe2Mo9Pt cuboctahedra, an edgeedge with one Pt(1)Fe3Mo9 cuboctahedra, edges with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, and faces with two equivalent Pt(1)Fe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-27°. In the second N site, N(2) is bonded to one Mo(3), one Mo(4), one Mo(5), one Mo(6), and two equivalent Mo(2) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(2)Mo6 octahedra, corners with four equivalent N(1)Mo6 octahedra, an edgeedge with one Fe(1)Fe3Mo9 cuboctahedra, edges with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, edges with two equivalent Pt(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(2)Fe2Mo9Pt cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, and faces with two equivalent Pt(1)Fe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-27°.

[CIF] data_Fe3Mo6PtN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.705 _cell_length_b 6.704 _cell_length_c 6.719 _cell_angle_alpha 89.850 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3Mo6PtN2 _chemical_formula_sum 'Fe6 Mo12 Pt2 N4' _cell_volume 302.016 _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 Fe Fe0 1 0.819 0.679 0.568 1.0 Fe Fe1 1 0.319 0.321 0.432 1.0 Fe Fe2 1 0.067 0.561 0.329 1.0 Fe Fe3 1 0.431 0.076 0.197 1.0 Fe Fe4 1 0.567 0.439 0.671 1.0 Fe Fe5 1 0.931 0.924 0.803 1.0 Mo Mo6 1 0.624 0.046 0.543 1.0 Mo Mo7 1 0.124 0.954 0.457 1.0 Mo Mo8 1 0.877 0.554 0.953 1.0 Mo Mo9 1 0.377 0.446 0.047 1.0 Mo Mo10 1 0.202 0.620 0.695 1.0 Mo Mo11 1 0.293 0.128 0.795 1.0 Mo Mo12 1 0.793 0.872 0.205 1.0 Mo Mo13 1 0.702 0.380 0.305 1.0 Mo Mo14 1 0.053 0.210 0.132 1.0 Mo Mo15 1 0.952 0.300 0.622 1.0 Mo Mo16 1 0.553 0.790 0.868 1.0 Mo Mo17 1 0.452 0.700 0.378 1.0 Pt Pt18 1 0.685 0.185 0.934 1.0 Pt Pt19 1 0.185 0.815 0.066 1.0 N N20 1 0.374 0.874 0.627 1.0 N N21 1 0.874 0.126 0.373 1.0 N N22 1 0.124 0.376 0.876 1.0 N N23 1 0.624 0.624 0.124 1.0 [/CIF]

Ba5Zr2N6

C2/c

monoclinic

Ba5Zr2N6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. In the third Ba site, Ba(3) is bonded in a distorted bent 120 degrees geometry to two equivalent N(2) and two equivalent N(3) atoms. Zr(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form edge-sharing ZrN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one Zr(1) atom to form distorted corner-sharing NBa4Zr trigonal bipyramids. In the second N site, N(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Zr(1) atoms. In the third N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Zr(1) atom.

Ba5Zr2N6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. The Ba(1)-N(2) bond length is 2.96 Å. There is one shorter (2.65 Å) and one longer (3.15 Å) Ba(1)-N(1) bond length. There is one shorter (3.15 Å) and one longer (3.17 Å) Ba(1)-N(3) bond length. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. The Ba(2)-N(3) bond length is 2.95 Å. There is one shorter (2.66 Å) and one longer (2.97 Å) Ba(2)-N(1) bond length. There is one shorter (2.71 Å) and one longer (3.06 Å) Ba(2)-N(2) bond length. In the third Ba site, Ba(3) is bonded in a distorted bent 120 degrees geometry to two equivalent N(2) and two equivalent N(3) atoms. Both Ba(3)-N(2) bond lengths are 2.63 Å. Both Ba(3)-N(3) bond lengths are 3.45 Å. Zr(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form edge-sharing ZrN4 tetrahedra. The Zr(1)-N(1) bond length is 2.08 Å. The Zr(1)-N(2) bond length is 2.08 Å. Both Zr(1)-N(3) bond lengths are 2.13 Å. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one Zr(1) atom to form distorted corner-sharing NBa4Zr trigonal bipyramids. In the second N site, N(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Zr(1) atoms. In the third N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Zr(1) atom.

[CIF] data_Ba5Zr2N6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.800 _cell_length_b 7.537 _cell_length_c 14.999 _cell_angle_alpha 90.000 _cell_angle_beta 95.242 _cell_angle_gamma 123.654 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Zr2N6 _chemical_formula_sum 'Ba10 Zr4 N12' _cell_volume 636.051 _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 0.075 0.767 0.979 1.0 Ba Ba1 1 0.925 0.692 0.521 1.0 Ba Ba2 1 0.925 0.233 0.021 1.0 Ba Ba3 1 0.075 0.308 0.479 1.0 Ba Ba4 1 0.309 0.102 0.706 1.0 Ba Ba5 1 0.691 0.793 0.794 1.0 Ba Ba6 1 0.691 0.898 0.294 1.0 Ba Ba7 1 0.309 0.207 0.206 1.0 Ba Ba8 1 0.000 0.408 0.750 1.0 Ba Ba9 1 0.000 0.592 0.250 1.0 Zr Zr10 1 0.552 0.900 0.577 1.0 Zr Zr11 1 0.448 0.348 0.923 1.0 Zr Zr12 1 0.448 0.100 0.423 1.0 Zr Zr13 1 0.552 0.652 0.077 1.0 N N14 1 0.882 0.956 0.621 1.0 N N15 1 0.118 0.074 0.879 1.0 N N16 1 0.118 0.044 0.379 1.0 N N17 1 0.882 0.926 0.121 1.0 N N18 1 0.288 0.743 0.663 1.0 N N19 1 0.712 0.454 0.837 1.0 N N20 1 0.712 0.257 0.337 1.0 N N21 1 0.288 0.546 0.163 1.0 N N22 1 0.606 0.203 0.558 1.0 N N23 1 0.394 0.597 0.942 1.0 N N24 1 0.394 0.797 0.442 1.0 N N25 1 0.606 0.403 0.058 1.0 [/CIF]

Zn3Fe4V6O24

P-1

triclinic

Zn3Fe4V6O24 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(12), one O(6), and one O(9) atom to form VO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and a cornercorner with one Zn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-58°. In the second V site, V(2) is bonded to one O(10), one O(3), one O(4), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Zn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-63°. In the third V site, V(3) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form VO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Zn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-51°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(6), one O(7), and two equivalent O(9) atoms to form FeO6 octahedra that share a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Zn(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, and an edgeedge with one Zn(2)O5 trigonal bipyramid. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a square co-planar geometry to two equivalent O(10) and two equivalent O(12) atoms. In the second Zn site, Zn(2) is bonded to one O(11), one O(4), one O(6), one O(7), and one O(8) atom to form ZnO5 trigonal bipyramids that share a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Fe(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one Fe(2), and one Zn(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(1), and one Zn(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Zn(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(2), and one Zn(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Fe(1) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one V(2), one Fe(1), and one Zn(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one V(3) and one Zn(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(1) and one Zn(1) atom.

Zn3Fe4V6O24 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(12), one O(6), and one O(9) atom to form VO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and a cornercorner with one Zn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-58°. The V(1)-O(1) bond length is 1.78 Å. The V(1)-O(12) bond length is 1.68 Å. The V(1)-O(6) bond length is 1.76 Å. The V(1)-O(9) bond length is 1.80 Å. In the second V site, V(2) is bonded to one O(10), one O(3), one O(4), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Zn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-63°. The V(2)-O(10) bond length is 1.79 Å. The V(2)-O(3) bond length is 1.69 Å. The V(2)-O(4) bond length is 1.77 Å. The V(2)-O(7) bond length is 1.76 Å. In the third V site, V(3) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form VO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Zn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-51°. The V(3)-O(11) bond length is 1.74 Å. The V(3)-O(2) bond length is 1.73 Å. The V(3)-O(5) bond length is 1.72 Å. The V(3)-O(8) bond length is 1.80 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(6), one O(7), and two equivalent O(9) atoms to form FeO6 octahedra that share a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Zn(2)O5 trigonal bipyramid. The Fe(1)-O(10) bond length is 2.07 Å. The Fe(1)-O(2) bond length is 1.91 Å. The Fe(1)-O(6) bond length is 2.03 Å. The Fe(1)-O(7) bond length is 2.09 Å. There is one shorter (2.05 Å) and one longer (2.10 Å) Fe(1)-O(9) bond length. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, and an edgeedge with one Zn(2)O5 trigonal bipyramid. The Fe(2)-O(3) bond length is 1.99 Å. The Fe(2)-O(4) bond length is 2.00 Å. The Fe(2)-O(5) bond length is 1.95 Å. The Fe(2)-O(8) bond length is 2.08 Å. There is one shorter (2.01 Å) and one longer (2.14 Å) Fe(2)-O(1) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a square co-planar geometry to two equivalent O(10) and two equivalent O(12) atoms. Both Zn(1)-O(10) bond lengths are 2.15 Å. Both Zn(1)-O(12) bond lengths are 1.99 Å. In the second Zn site, Zn(2) is bonded to one O(11), one O(4), one O(6), one O(7), and one O(8) atom to form ZnO5 trigonal bipyramids that share a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Fe(2)O6 octahedra. The Zn(2)-O(11) bond length is 1.97 Å. The Zn(2)-O(4) bond length is 2.15 Å. The Zn(2)-O(6) bond length is 2.10 Å. The Zn(2)-O(7) bond length is 2.05 Å. The Zn(2)-O(8) bond length is 2.04 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one Fe(2), and one Zn(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(1), and one Zn(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Zn(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(2), and one Zn(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Fe(1) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one V(2), one Fe(1), and one Zn(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one V(3) and one Zn(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(1) and one Zn(1) atom.

[CIF] data_V6Zn3(FeO6)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.768 _cell_length_b 8.143 _cell_length_c 9.947 _cell_angle_alpha 105.477 _cell_angle_beta 104.982 _cell_angle_gamma 102.292 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6Zn3(FeO6)4 _chemical_formula_sum 'V6 Zn3 Fe4 O24' _cell_volume 486.348 _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 0.895 0.902 0.666 1.0 V V1 1 0.105 0.098 0.334 1.0 V V2 1 0.222 0.659 0.271 1.0 V V3 1 0.778 0.341 0.729 1.0 V V4 1 0.595 0.273 0.128 1.0 V V5 1 0.405 0.727 0.872 1.0 Zn Zn6 1 0.000 0.500 0.500 1.0 Zn Zn7 1 0.715 0.708 0.204 1.0 Zn Zn8 1 0.285 0.292 0.796 1.0 Fe Fe9 1 0.380 0.951 0.608 1.0 Fe Fe10 1 0.620 0.049 0.392 1.0 Fe Fe11 1 0.043 0.209 0.015 1.0 Fe Fe12 1 0.957 0.791 0.985 1.0 O O13 1 0.074 0.056 0.144 1.0 O O14 1 0.926 0.944 0.856 1.0 O O15 1 0.557 0.136 0.231 1.0 O O16 1 0.443 0.864 0.769 1.0 O O17 1 0.180 0.440 0.183 1.0 O O18 1 0.820 0.560 0.817 1.0 O O19 1 0.983 0.277 0.833 1.0 O O20 1 0.017 0.723 0.167 1.0 O O21 1 0.236 0.784 0.966 1.0 O O22 1 0.764 0.216 0.034 1.0 O O23 1 0.870 0.973 0.348 1.0 O O24 1 0.130 0.027 0.652 1.0 O O25 1 0.527 0.224 0.729 1.0 O O26 1 0.473 0.776 0.271 1.0 O O27 1 0.346 0.254 0.996 1.0 O O28 1 0.654 0.746 0.004 1.0 O O29 1 0.332 0.040 0.426 1.0 O O30 1 0.668 0.960 0.574 1.0 O O31 1 0.214 0.699 0.455 1.0 O O32 1 0.786 0.301 0.545 1.0 O O33 1 0.720 0.490 0.253 1.0 O O34 1 0.280 0.510 0.747 1.0 O O35 1 0.124 0.312 0.416 1.0 O O36 1 0.876 0.688 0.584 1.0 [/CIF]