Datasets:

kjappelbaum

/

chemnlp-robocrys

like 0

Tb12(ReC3)5

P-62m

hexagonal

Tb12(ReC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to one C(2), one C(3), one C(4), and two equivalent C(1) atoms to form distorted TbC5 square pyramids that share a cornercorner with one C(2)Tb4ReC octahedra, corners with three equivalent Tb(1)C5 square pyramids, and an edgeedge with one Tb(1)C5 square pyramid. The corner-sharing octahedral tilt angles are 42°. In the second Tb site, Tb(2) is bonded in a 8-coordinate geometry to two equivalent C(2), two equivalent C(3), and four equivalent C(1) atoms. In the third Tb site, Tb(3) is bonded in a rectangular see-saw-like geometry to two equivalent C(1) and two equivalent C(4) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 3-coordinate geometry to one C(2) and two equivalent C(4) atoms. In the second Re site, Re(2) is bonded in a trigonal planar geometry to three equivalent C(1) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded to one Tb(3), two equivalent Tb(1), two equivalent Tb(2), and one Re(2) atom to form CTb5Re octahedra that share corners with two equivalent C(2)Tb4ReC octahedra, corners with five equivalent C(1)Tb5Re octahedra, edges with two equivalent C(4)Tb4Re2 octahedra, edges with two equivalent C(2)Tb4ReC octahedra, and edges with three equivalent C(1)Tb5Re octahedra. The corner-sharing octahedral tilt angles range from 5-74°. In the second C site, C(2) is bonded to two equivalent Tb(1), two equivalent Tb(2), one Re(1), and one C(3) atom to form distorted CTb4ReC octahedra that share corners with two equivalent C(2)Tb4ReC octahedra, corners with four equivalent C(1)Tb5Re octahedra, corners with two equivalent Tb(1)C5 square pyramids, edges with two equivalent C(4)Tb4Re2 octahedra, and edges with four equivalent C(1)Tb5Re octahedra. The corner-sharing octahedral tilt angles range from 42-74°. In the third C site, C(3) is bonded in a 5-coordinate geometry to two equivalent Tb(1), two equivalent Tb(2), and one C(2) atom. In the fourth C site, C(4) is bonded to two equivalent Tb(1), two equivalent Tb(3), and two equivalent Re(1) atoms to form CTb4Re2 octahedra that share corners with four equivalent C(4)Tb4Re2 octahedra, edges with two equivalent C(2)Tb4ReC octahedra, and edges with four equivalent C(1)Tb5Re octahedra. The corner-sharing octahedral tilt angles range from 5-27°.

Tb12(ReC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to one C(2), one C(3), one C(4), and two equivalent C(1) atoms to form distorted TbC5 square pyramids that share a cornercorner with one C(2)Tb4ReC octahedra, corners with three equivalent Tb(1)C5 square pyramids, and an edgeedge with one Tb(1)C5 square pyramid. The corner-sharing octahedral tilt angles are 42°. The Tb(1)-C(2) bond length is 2.52 Å. The Tb(1)-C(3) bond length is 2.59 Å. The Tb(1)-C(4) bond length is 2.36 Å. Both Tb(1)-C(1) bond lengths are 2.57 Å. In the second Tb site, Tb(2) is bonded in a 8-coordinate geometry to two equivalent C(2), two equivalent C(3), and four equivalent C(1) atoms. Both Tb(2)-C(2) bond lengths are 2.76 Å. Both Tb(2)-C(3) bond lengths are 2.59 Å. There are two shorter (2.79 Å) and two longer (2.81 Å) Tb(2)-C(1) bond lengths. In the third Tb site, Tb(3) is bonded in a rectangular see-saw-like geometry to two equivalent C(1) and two equivalent C(4) atoms. Both Tb(3)-C(1) bond lengths are 2.54 Å. Both Tb(3)-C(4) bond lengths are 2.57 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 3-coordinate geometry to one C(2) and two equivalent C(4) atoms. The Re(1)-C(2) bond length is 1.95 Å. Both Re(1)-C(4) bond lengths are 2.06 Å. In the second Re site, Re(2) is bonded in a trigonal planar geometry to three equivalent C(1) atoms. All Re(2)-C(1) bond lengths are 1.91 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded to one Tb(3), two equivalent Tb(1), two equivalent Tb(2), and one Re(2) atom to form CTb5Re octahedra that share corners with two equivalent C(2)Tb4ReC octahedra, corners with five equivalent C(1)Tb5Re octahedra, edges with two equivalent C(4)Tb4Re2 octahedra, edges with two equivalent C(2)Tb4ReC octahedra, and edges with three equivalent C(1)Tb5Re octahedra. The corner-sharing octahedral tilt angles range from 5-74°. In the second C site, C(2) is bonded to two equivalent Tb(1), two equivalent Tb(2), one Re(1), and one C(3) atom to form distorted CTb4ReC octahedra that share corners with two equivalent C(2)Tb4ReC octahedra, corners with four equivalent C(1)Tb5Re octahedra, corners with two equivalent Tb(1)C5 square pyramids, edges with two equivalent C(4)Tb4Re2 octahedra, and edges with four equivalent C(1)Tb5Re octahedra. The corner-sharing octahedral tilt angles range from 42-74°. The C(2)-C(3) bond length is 1.35 Å. In the third C site, C(3) is bonded in a 5-coordinate geometry to two equivalent Tb(1), two equivalent Tb(2), and one C(2) atom. In the fourth C site, C(4) is bonded to two equivalent Tb(1), two equivalent Tb(3), and two equivalent Re(1) atoms to form CTb4Re2 octahedra that share corners with four equivalent C(4)Tb4Re2 octahedra, edges with two equivalent C(2)Tb4ReC octahedra, and edges with four equivalent C(1)Tb5Re octahedra. The corner-sharing octahedral tilt angles range from 5-27°.

[CIF] data_Tb12(ReC3)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.773 _cell_length_b 10.773 _cell_length_c 5.137 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb12(ReC3)5 _chemical_formula_sum 'Tb12 Re5 C15' _cell_volume 516.233 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.544 0.730 0.000 1.0 Tb Tb1 1 0.270 0.814 0.000 1.0 Tb Tb2 1 0.186 0.456 0.000 1.0 Tb Tb3 1 0.456 0.186 0.000 1.0 Tb Tb4 1 0.730 0.544 0.000 1.0 Tb Tb5 1 0.814 0.270 0.000 1.0 Tb Tb6 1 0.000 0.574 0.500 1.0 Tb Tb7 1 0.426 0.426 0.500 1.0 Tb Tb8 1 0.574 0.000 0.500 1.0 Tb Tb9 1 0.000 0.205 0.500 1.0 Tb Tb10 1 0.795 0.795 0.500 1.0 Tb Tb11 1 0.205 0.000 0.500 1.0 Re Re12 1 0.000 0.848 0.000 1.0 Re Re13 1 0.152 0.152 0.000 1.0 Re Re14 1 0.848 0.000 0.000 1.0 Re Re15 1 0.333 0.667 0.500 1.0 Re Re16 1 0.667 0.333 0.500 1.0 C C17 1 0.532 0.722 0.500 1.0 C C18 1 0.278 0.809 0.500 1.0 C C19 1 0.191 0.468 0.500 1.0 C C20 1 0.468 0.191 0.500 1.0 C C21 1 0.722 0.532 0.500 1.0 C C22 1 0.809 0.278 0.500 1.0 C C23 1 0.000 0.667 0.000 1.0 C C24 1 0.333 0.333 0.000 1.0 C C25 1 0.667 0.000 0.000 1.0 C C26 1 0.000 0.542 0.000 1.0 C C27 1 0.458 0.458 0.000 1.0 C C28 1 0.542 0.000 0.000 1.0 C C29 1 0.000 0.215 0.000 1.0 C C30 1 0.785 0.785 0.000 1.0 C C31 1 0.215 0.000 0.000 1.0 [/CIF]

Bi7(O2F3)3

Aem2

orthorhombic

Bi7(O2F3)3 crystallizes in the orthorhombic Aem2 space group. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to two equivalent O(2), one F(2), two equivalent F(4), and two equivalent F(5) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms. In the third Bi site, Bi(3) is bonded in a 8-coordinate geometry to two equivalent F(3), two equivalent F(4), and four equivalent F(5) atoms. In the fourth Bi site, Bi(4) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(3), one F(1), and two equivalent F(2) atoms. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Bi(2) and two equivalent Bi(4) atoms. In the second O site, O(4) is bonded to four equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(1) is bonded to four equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O site, O(2) is bonded to two equivalent Bi(1) and two equivalent Bi(4) atoms to form distorted OBi4 tetrahedra that share corners with two equivalent F(5)Bi4 tetrahedra, an edgeedge with one F(5)Bi4 tetrahedra, and edges with two equivalent O(2)Bi4 tetrahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Bi(4) and two equivalent Bi(2) atoms. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Bi(1) and two equivalent Bi(4) atoms. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Bi(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Bi(3) and two equivalent Bi(1) atoms. In the fifth F site, F(5) is bonded to two equivalent Bi(1) and two equivalent Bi(3) atoms to form distorted FBi4 tetrahedra that share corners with two equivalent O(2)Bi4 tetrahedra, corners with two equivalent F(5)Bi4 tetrahedra, an edgeedge with one O(2)Bi4 tetrahedra, and edges with three equivalent F(5)Bi4 tetrahedra.

Bi7(O2F3)3 crystallizes in the orthorhombic Aem2 space group. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to two equivalent O(2), one F(2), two equivalent F(4), and two equivalent F(5) atoms. There is one shorter (2.19 Å) and one longer (2.23 Å) Bi(1)-O(2) bond length. The Bi(1)-F(2) bond length is 2.17 Å. There is one shorter (2.52 Å) and one longer (2.77 Å) Bi(1)-F(4) bond length. There is one shorter (2.61 Å) and one longer (2.76 Å) Bi(1)-F(5) bond length. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms. There is one shorter (2.33 Å) and one longer (2.48 Å) Bi(2)-O(1) bond length. There is one shorter (2.69 Å) and one longer (2.86 Å) Bi(2)-O(3) bond length. There is one shorter (2.38 Å) and one longer (2.39 Å) Bi(2)-O(4) bond length. There is one shorter (2.47 Å) and one longer (2.76 Å) Bi(2)-F(1) bond length. In the third Bi site, Bi(3) is bonded in a 8-coordinate geometry to two equivalent F(3), two equivalent F(4), and four equivalent F(5) atoms. There is one shorter (2.26 Å) and one longer (2.30 Å) Bi(3)-F(3) bond length. Both Bi(3)-F(4) bond lengths are 2.37 Å. There are two shorter (2.45 Å) and two longer (2.46 Å) Bi(3)-F(5) bond lengths. In the fourth Bi site, Bi(4) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(3), one F(1), and two equivalent F(2) atoms. There is one shorter (2.52 Å) and one longer (2.74 Å) Bi(4)-O(2) bond length. Both Bi(4)-O(3) bond lengths are 2.19 Å. The Bi(4)-F(1) bond length is 2.28 Å. There is one shorter (2.72 Å) and one longer (2.75 Å) Bi(4)-F(2) bond length. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Bi(2) and two equivalent Bi(4) atoms. In the second O site, O(4) is bonded to four equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(1) is bonded to four equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O site, O(2) is bonded to two equivalent Bi(1) and two equivalent Bi(4) atoms to form distorted OBi4 tetrahedra that share corners with two equivalent F(5)Bi4 tetrahedra, an edgeedge with one F(5)Bi4 tetrahedra, and edges with two equivalent O(2)Bi4 tetrahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Bi(4) and two equivalent Bi(2) atoms. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Bi(1) and two equivalent Bi(4) atoms. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Bi(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Bi(3) and two equivalent Bi(1) atoms. In the fifth F site, F(5) is bonded to two equivalent Bi(1) and two equivalent Bi(3) atoms to form distorted FBi4 tetrahedra that share corners with two equivalent O(2)Bi4 tetrahedra, corners with two equivalent F(5)Bi4 tetrahedra, an edgeedge with one O(2)Bi4 tetrahedra, and edges with three equivalent F(5)Bi4 tetrahedra.

[CIF] data_Bi7(O2F3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 21.029 _cell_length_b 21.029 _cell_length_c 5.837 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 164.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi7(O2F3)3 _chemical_formula_sum 'Bi14 O12 F18' _cell_volume 711.386 _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 0.960 0.614 0.707 1.0 Bi Bi1 1 0.114 0.460 0.707 1.0 Bi Bi2 1 0.225 0.283 0.748 1.0 Bi Bi3 1 0.783 0.725 0.748 1.0 Bi Bi4 1 0.442 0.942 0.742 1.0 Bi Bi5 1 0.611 0.815 0.693 1.0 Bi Bi6 1 0.315 0.111 0.693 1.0 Bi Bi7 1 0.815 0.611 0.307 1.0 Bi Bi8 1 0.111 0.315 0.307 1.0 Bi Bi9 1 0.942 0.442 0.258 1.0 Bi Bi10 1 0.725 0.783 0.252 1.0 Bi Bi11 1 0.283 0.225 0.252 1.0 Bi Bi12 1 0.614 0.960 0.293 1.0 Bi Bi13 1 0.460 0.114 0.293 1.0 O O14 1 0.983 0.983 0.000 1.0 O O15 1 0.483 0.483 0.000 1.0 O O16 1 0.868 0.160 0.522 1.0 O O17 1 0.660 0.368 0.522 1.0 O O18 1 0.895 0.043 0.507 1.0 O O19 1 0.543 0.395 0.507 1.0 O O20 1 0.505 0.505 0.500 1.0 O O21 1 0.005 0.005 0.500 1.0 O O22 1 0.043 0.895 0.493 1.0 O O23 1 0.395 0.543 0.493 1.0 O O24 1 0.368 0.660 0.478 1.0 O O25 1 0.160 0.868 0.478 1.0 F F26 1 0.532 0.661 0.952 1.0 F F27 1 0.161 0.032 0.952 1.0 F F28 1 0.226 0.488 0.918 1.0 F F29 1 0.988 0.726 0.918 1.0 F F30 1 0.087 0.587 0.892 1.0 F F31 1 0.343 0.950 0.873 1.0 F F32 1 0.450 0.843 0.873 1.0 F F33 1 0.764 0.199 0.539 1.0 F F34 1 0.699 0.264 0.539 1.0 F F35 1 0.264 0.699 0.461 1.0 F F36 1 0.199 0.764 0.461 1.0 F F37 1 0.950 0.343 0.127 1.0 F F38 1 0.843 0.450 0.127 1.0 F F39 1 0.587 0.087 0.108 1.0 F F40 1 0.726 0.988 0.082 1.0 F F41 1 0.488 0.226 0.082 1.0 F F42 1 0.032 0.161 0.048 1.0 F F43 1 0.661 0.532 0.048 1.0 [/CIF]

Nd2Zr2O7

Fd-3m

cubic

Nd2Zr2O7 crystallizes in the cubic Fd-3m space group. Nd(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form ONd2Zr2 tetrahedra that share corners with two equivalent O(2)Zr4 tetrahedra, corners with twelve equivalent O(1)Nd2Zr2 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, and edges with four equivalent O(1)Nd2Zr2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Zr(1) atoms to form OZr4 tetrahedra that share corners with four equivalent O(2)Zr4 tetrahedra, corners with twelve equivalent O(1)Nd2Zr2 tetrahedra, and edges with six equivalent O(1)Nd2Zr2 tetrahedra.

Nd2Zr2O7 crystallizes in the cubic Fd-3m space group. Nd(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. All Nd(1)-O(1) bond lengths are 2.35 Å. Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Both Zr(1)-O(2) bond lengths are 2.31 Å. All Zr(1)-O(1) bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form ONd2Zr2 tetrahedra that share corners with two equivalent O(2)Zr4 tetrahedra, corners with twelve equivalent O(1)Nd2Zr2 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, and edges with four equivalent O(1)Nd2Zr2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Zr(1) atoms to form OZr4 tetrahedra that share corners with four equivalent O(2)Zr4 tetrahedra, corners with twelve equivalent O(1)Nd2Zr2 tetrahedra, and edges with six equivalent O(1)Nd2Zr2 tetrahedra.

[CIF] data_Nd2Zr2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.556 _cell_length_b 7.556 _cell_length_c 7.556 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2Zr2O7 _chemical_formula_sum 'Nd4 Zr4 O14' _cell_volume 305.098 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.125 0.125 0.125 1.0 Nd Nd1 1 0.125 0.625 0.125 1.0 Nd Nd2 1 0.625 0.125 0.125 1.0 Nd Nd3 1 0.125 0.125 0.625 1.0 Zr Zr4 1 0.125 0.625 0.625 1.0 Zr Zr5 1 0.625 0.625 0.625 1.0 Zr Zr6 1 0.625 0.625 0.125 1.0 Zr Zr7 1 0.625 0.125 0.625 1.0 O O8 1 0.256 0.744 0.256 1.0 O O9 1 0.994 0.994 0.506 1.0 O O10 1 0.506 0.994 0.506 1.0 O O11 1 0.744 0.744 0.256 1.0 O O12 1 0.994 0.506 0.506 1.0 O O13 1 0.744 0.256 0.744 1.0 O O14 1 0.256 0.256 0.744 1.0 O O15 1 0.744 0.256 0.256 1.0 O O16 1 0.750 0.750 0.750 1.0 O O17 1 0.256 0.744 0.744 1.0 O O18 1 0.500 0.500 0.500 1.0 O O19 1 0.994 0.506 0.994 1.0 O O20 1 0.506 0.506 0.994 1.0 O O21 1 0.506 0.994 0.994 1.0 [/CIF]

LuPO4

I4_1/amd

tetragonal

LuPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. Lu(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. P(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded in a 3-coordinate geometry to two equivalent Lu(1) and one P(1) atom.

LuPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. Lu(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. There are four shorter (2.23 Å) and four longer (2.32 Å) Lu(1)-O(1) bond lengths. P(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. All P(1)-O(1) bond lengths are 1.54 Å. O(1) is bonded in a 3-coordinate geometry to two equivalent Lu(1) and one P(1) atom.

[CIF] data_LuPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.605 _cell_length_b 5.605 _cell_length_c 5.605 _cell_angle_alpha 106.158 _cell_angle_beta 106.158 _cell_angle_gamma 116.323 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuPO4 _chemical_formula_sum 'Lu2 P2 O8' _cell_volume 134.094 _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 Lu Lu0 1 0.125 0.875 0.250 1.0 Lu Lu1 1 0.875 0.125 0.750 1.0 P P2 1 0.375 0.625 0.750 1.0 P P3 1 0.625 0.375 0.250 1.0 O O4 1 0.788 0.716 0.427 1.0 O O5 1 0.361 0.788 0.573 1.0 O O6 1 0.716 0.788 0.927 1.0 O O7 1 0.788 0.361 0.073 1.0 O O8 1 0.639 0.212 0.427 1.0 O O9 1 0.212 0.284 0.573 1.0 O O10 1 0.212 0.639 0.927 1.0 O O11 1 0.284 0.212 0.073 1.0 [/CIF]

FeS2

Fd-3m

cubic

FeS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. Fe(1) is bonded to six equivalent S(1) atoms to form edge-sharing FeS6 octahedra. S(1) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms.

FeS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. Fe(1) is bonded to six equivalent S(1) atoms to form edge-sharing FeS6 octahedra. All Fe(1)-S(1) bond lengths are 2.28 Å. S(1) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms.

[CIF] data_FeS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.574 _cell_length_b 6.574 _cell_length_c 6.574 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeS2 _chemical_formula_sum 'Fe4 S8' _cell_volume 200.900 _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 Fe Fe0 1 0.125 0.125 0.625 1.0 Fe Fe1 1 0.125 0.625 0.125 1.0 Fe Fe2 1 0.625 0.125 0.125 1.0 Fe Fe3 1 0.125 0.125 0.125 1.0 S S4 1 0.370 0.370 0.370 1.0 S S5 1 0.361 0.880 0.880 1.0 S S6 1 0.880 0.880 0.361 1.0 S S7 1 0.880 0.361 0.880 1.0 S S8 1 0.880 0.880 0.880 1.0 S S9 1 0.889 0.370 0.370 1.0 S S10 1 0.370 0.889 0.370 1.0 S S11 1 0.370 0.370 0.889 1.0 [/CIF]

LiFe2(BO3)2

P1

triclinic

LiFe2(BO3)2 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(11), one O(22), one O(5), and one O(8) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Fe(2)O5 trigonal bipyramid, a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(6)O5 trigonal bipyramids, and an edgeedge with one Fe(7)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(2), one O(6), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(14), one O(20), one O(24), and one O(9) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(4)O5 trigonal bipyramid, a cornercorner with one Fe(4)O5 trigonal bipyramid, a cornercorner with one Fe(5)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and an edgeedge with one Fe(8)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(13), one O(17), one O(20), one O(23), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with two equivalent Fe(4)O5 trigonal bipyramids, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(20), one O(3), one O(4), and one O(9) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Li(4)O5 trigonal bipyramid, an edgeedge with one Fe(3)O5 trigonal bipyramid, and an edgeedge with one Fe(4)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(19), and one O(6) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 trigonal pyramid, an edgeedge with one Fe(4)O5 trigonal bipyramid, and an edgeedge with one Fe(8)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(8) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 trigonal pyramid, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(17), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(15), one O(16), one O(21), one O(24), and one O(7) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, an edgeedge with one Fe(7)O5 trigonal bipyramid, and an edgeedge with one Fe(8)O5 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one O(13), one O(18), one O(22), one O(23), and one O(8) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 trigonal pyramids, an edgeedge with one Li(4)O5 trigonal bipyramid, an edgeedge with one Fe(3)O5 trigonal bipyramid, and an edgeedge with one Fe(7)O5 trigonal bipyramid. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(16), one O(21), one O(22), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(4)O5 trigonal bipyramid, an edgeedge with one Fe(5)O5 trigonal bipyramid, an edgeedge with one Fe(6)O5 trigonal bipyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. In the eighth Fe site, Fe(8) is bonded to one O(14), one O(15), one O(19), one O(24), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Fe(2)O5 trigonal bipyramid, and an edgeedge with one Fe(5)O5 trigonal bipyramid. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(24), one O(7), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(23), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(4), and one O(5) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(3), and one O(6) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(20), and one O(21) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(19), and one O(22) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(17) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(2) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one B(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one B(8) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(3), and one B(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(4), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(7), and one B(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(8), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(5), and one B(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(6), and one B(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(4), and one B(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(2), and one B(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(6), one Fe(7), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(8), and one B(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Fe(5), one Fe(8), and one B(8) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(7), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(4), one Fe(4), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(8), and one B(6) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Fe(1), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(7), and one B(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Fe(6), one Fe(7), and one B(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(4), one Fe(6), and one B(2) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(3), one Fe(5), one Fe(8), and one B(1) atom.

LiFe2(BO3)2 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(11), one O(22), one O(5), and one O(8) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Fe(2)O5 trigonal bipyramid, a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(6)O5 trigonal bipyramids, and an edgeedge with one Fe(7)O5 trigonal bipyramid. The Li(1)-O(11) bond length is 1.99 Å. The Li(1)-O(22) bond length is 2.08 Å. The Li(1)-O(5) bond length is 1.97 Å. The Li(1)-O(8) bond length is 2.16 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(2), one O(6), and one O(7) atom. The Li(2)-O(11) bond length is 2.49 Å. The Li(2)-O(15) bond length is 2.01 Å. The Li(2)-O(2) bond length is 1.94 Å. The Li(2)-O(6) bond length is 2.12 Å. The Li(2)-O(7) bond length is 2.24 Å. In the third Li site, Li(3) is bonded to one O(14), one O(20), one O(24), and one O(9) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(4)O5 trigonal bipyramid, a cornercorner with one Fe(4)O5 trigonal bipyramid, a cornercorner with one Fe(5)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and an edgeedge with one Fe(8)O5 trigonal bipyramid. The Li(3)-O(14) bond length is 1.99 Å. The Li(3)-O(20) bond length is 1.99 Å. The Li(3)-O(24) bond length is 2.05 Å. The Li(3)-O(9) bond length is 2.12 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(17), one O(20), one O(23), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with two equivalent Fe(4)O5 trigonal bipyramids, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. The Li(4)-O(13) bond length is 1.97 Å. The Li(4)-O(17) bond length is 1.92 Å. The Li(4)-O(20) bond length is 2.33 Å. The Li(4)-O(23) bond length is 2.38 Å. The Li(4)-O(4) bond length is 2.10 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(20), one O(3), one O(4), and one O(9) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Li(4)O5 trigonal bipyramid, an edgeedge with one Fe(3)O5 trigonal bipyramid, and an edgeedge with one Fe(4)O5 trigonal bipyramid. The Fe(1)-O(12) bond length is 1.93 Å. The Fe(1)-O(20) bond length is 1.93 Å. The Fe(1)-O(3) bond length is 2.04 Å. The Fe(1)-O(4) bond length is 2.09 Å. The Fe(1)-O(9) bond length is 1.98 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(19), and one O(6) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 trigonal pyramid, an edgeedge with one Fe(4)O5 trigonal bipyramid, and an edgeedge with one Fe(8)O5 trigonal bipyramid. The Fe(2)-O(1) bond length is 2.01 Å. The Fe(2)-O(10) bond length is 1.96 Å. The Fe(2)-O(11) bond length is 1.97 Å. The Fe(2)-O(19) bond length is 1.97 Å. The Fe(2)-O(6) bond length is 2.07 Å. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(8) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 trigonal pyramid, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. The Fe(3)-O(12) bond length is 2.16 Å. The Fe(3)-O(18) bond length is 2.11 Å. The Fe(3)-O(2) bond length is 2.00 Å. The Fe(3)-O(3) bond length is 2.11 Å. The Fe(3)-O(8) bond length is 2.18 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(17), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(2)O5 trigonal bipyramid. The Fe(4)-O(1) bond length is 2.08 Å. The Fe(4)-O(10) bond length is 2.22 Å. The Fe(4)-O(17) bond length is 1.97 Å. The Fe(4)-O(4) bond length is 2.11 Å. The Fe(4)-O(9) bond length is 2.20 Å. In the fifth Fe site, Fe(5) is bonded to one O(15), one O(16), one O(21), one O(24), and one O(7) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, an edgeedge with one Fe(7)O5 trigonal bipyramid, and an edgeedge with one Fe(8)O5 trigonal bipyramid. The Fe(5)-O(15) bond length is 2.08 Å. The Fe(5)-O(16) bond length is 2.02 Å. The Fe(5)-O(21) bond length is 1.95 Å. The Fe(5)-O(24) bond length is 2.02 Å. The Fe(5)-O(7) bond length is 1.91 Å. In the sixth Fe site, Fe(6) is bonded to one O(13), one O(18), one O(22), one O(23), and one O(8) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 trigonal pyramids, an edgeedge with one Li(4)O5 trigonal bipyramid, an edgeedge with one Fe(3)O5 trigonal bipyramid, and an edgeedge with one Fe(7)O5 trigonal bipyramid. The Fe(6)-O(13) bond length is 2.14 Å. The Fe(6)-O(18) bond length is 2.02 Å. The Fe(6)-O(22) bond length is 1.99 Å. The Fe(6)-O(23) bond length is 1.88 Å. The Fe(6)-O(8) bond length is 1.96 Å. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(16), one O(21), one O(22), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(4)O5 trigonal bipyramid, an edgeedge with one Fe(5)O5 trigonal bipyramid, an edgeedge with one Fe(6)O5 trigonal bipyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. The Fe(7)-O(13) bond length is 2.16 Å. The Fe(7)-O(16) bond length is 2.06 Å. The Fe(7)-O(21) bond length is 2.15 Å. The Fe(7)-O(22) bond length is 2.22 Å. The Fe(7)-O(5) bond length is 1.96 Å. In the eighth Fe site, Fe(8) is bonded to one O(14), one O(15), one O(19), one O(24), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Fe(2)O5 trigonal bipyramid, and an edgeedge with one Fe(5)O5 trigonal bipyramid. The Fe(8)-O(14) bond length is 1.95 Å. The Fe(8)-O(15) bond length is 2.14 Å. The Fe(8)-O(19) bond length is 2.13 Å. The Fe(8)-O(24) bond length is 2.28 Å. The Fe(8)-O(6) bond length is 2.08 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(24), one O(7), and one O(9) atom. The B(1)-O(24) bond length is 1.40 Å. The B(1)-O(7) bond length is 1.36 Å. The B(1)-O(9) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(23), and one O(8) atom. The B(2)-O(10) bond length is 1.39 Å. The B(2)-O(23) bond length is 1.36 Å. The B(2)-O(8) bond length is 1.40 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(4), and one O(5) atom. The B(3)-O(13) bond length is 1.41 Å. The B(3)-O(4) bond length is 1.41 Å. The B(3)-O(5) bond length is 1.35 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(3), and one O(6) atom. The B(4)-O(14) bond length is 1.35 Å. The B(4)-O(3) bond length is 1.41 Å. The B(4)-O(6) bond length is 1.41 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(20), and one O(21) atom. The B(5)-O(12) bond length is 1.38 Å. The B(5)-O(20) bond length is 1.39 Å. The B(5)-O(21) bond length is 1.38 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(19), and one O(22) atom. The B(6)-O(11) bond length is 1.38 Å. The B(6)-O(19) bond length is 1.38 Å. The B(6)-O(22) bond length is 1.40 Å. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(17) atom. The B(7)-O(1) bond length is 1.40 Å. The B(7)-O(16) bond length is 1.39 Å. The B(7)-O(17) bond length is 1.37 Å. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(2) atom. The B(8)-O(15) bond length is 1.41 Å. The B(8)-O(18) bond length is 1.40 Å. The B(8)-O(2) bond length is 1.36 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one B(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one B(8) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(3), and one B(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(4), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(7), and one B(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(8), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(5), and one B(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(6), and one B(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(4), and one B(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(2), and one B(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(6), one Fe(7), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(8), and one B(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Fe(5), one Fe(8), and one B(8) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(7), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(4), one Fe(4), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(8), and one B(6) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Fe(1), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(7), and one B(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Fe(6), one Fe(7), and one B(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(4), one Fe(6), and one B(2) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(3), one Fe(5), one Fe(8), and one B(1) atom.

[CIF] data_LiFe2(BO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.256 _cell_length_b 9.138 _cell_length_c 10.117 _cell_angle_alpha 88.738 _cell_angle_beta 88.976 _cell_angle_gamma 89.393 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe2(BO3)2 _chemical_formula_sum 'Li4 Fe8 B8 O24' _cell_volume 485.720 _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 0.181 0.169 0.156 1.0 Li Li1 1 0.331 0.330 0.876 1.0 Li Li2 1 0.658 0.673 0.652 1.0 Li Li3 1 0.835 0.832 0.385 1.0 Fe Fe4 1 0.161 0.838 0.633 1.0 Fe Fe5 1 0.170 0.506 0.133 1.0 Fe Fe6 1 0.315 0.992 0.878 1.0 Fe Fe7 1 0.344 0.654 0.378 1.0 Fe Fe8 1 0.676 0.334 0.629 1.0 Fe Fe9 1 0.670 0.998 0.126 1.0 Fe Fe10 1 0.831 0.163 0.382 1.0 Fe Fe11 1 0.823 0.507 0.885 1.0 B B12 1 0.173 0.506 0.637 1.0 B B13 1 0.170 0.835 0.135 1.0 B B14 1 0.327 0.992 0.371 1.0 B B15 1 0.324 0.663 0.870 1.0 B B16 1 0.657 0.997 0.625 1.0 B B17 1 0.669 0.330 0.126 1.0 B B18 1 0.840 0.502 0.385 1.0 B B19 1 0.832 0.170 0.884 1.0 O O20 1 0.085 0.495 0.328 1.0 O O21 1 0.091 0.170 0.893 1.0 O O22 1 0.175 0.785 0.830 1.0 O O23 1 0.217 0.866 0.429 1.0 O O24 1 0.189 0.114 0.345 1.0 O O25 1 0.202 0.541 0.930 1.0 O O26 1 0.328 0.388 0.660 1.0 O O27 1 0.311 0.957 0.092 1.0 O O28 1 0.280 0.638 0.592 1.0 O O29 1 0.294 0.703 0.164 1.0 O O30 1 0.407 0.339 0.118 1.0 O O31 1 0.407 0.987 0.669 1.0 O O32 1 0.587 0.984 0.333 1.0 O O33 1 0.577 0.661 0.845 1.0 O O34 1 0.701 0.293 0.832 1.0 O O35 1 0.729 0.373 0.434 1.0 O O36 1 0.716 0.634 0.397 1.0 O O37 1 0.685 0.053 0.931 1.0 O O38 1 0.822 0.447 0.090 1.0 O O39 1 0.801 0.869 0.611 1.0 O O40 1 0.760 0.131 0.590 1.0 O O41 1 0.788 0.198 0.165 1.0 O O42 1 0.914 0.849 0.153 1.0 O O43 1 0.911 0.502 0.663 1.0 [/CIF]

Mg14CeCr

Amm2

orthorhombic

Mg14CeCr crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Cr(1)Ce2Mg10 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)CeMg11 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(5)CeMg10Cr cuboctahedra, faces with two equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Ce(1)Mg10Cr2 cuboctahedra, faces with four equivalent Mg(5)CeMg10Cr cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ce(1)Mg10Cr2 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(5)CeMg10Cr cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Cr(1)Ce2Mg10 cuboctahedra, faces with four equivalent Mg(5)CeMg10Cr cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(6)CeMg11 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), two equivalent Ce(1), and two equivalent Cr(1) atoms to form distorted MgCe2Mg8Cr2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with six equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with two equivalent Ce(1)Mg10Cr2 cuboctahedra, edges with two equivalent Cr(1)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(5)CeMg10Cr cuboctahedra, edges with four equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, faces with two equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ce(1)Mg10Cr2 cuboctahedra, faces with two equivalent Cr(1)Ce2Mg10 cuboctahedra, and faces with eight equivalent Mg(5)CeMg10Cr cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, corners with four equivalent Ce(1)Mg10Cr2 cuboctahedra, corners with four equivalent Cr(1)Ce2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(5)CeMg10Cr cuboctahedra, edges with four equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, faces with two equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with eight equivalent Mg(5)CeMg10Cr cuboctahedra. In the fifth Mg site, Mg(5) is bonded to one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), one Ce(1), and one Cr(1) atom to form distorted MgCeMg10Cr cuboctahedra that share corners with four equivalent Mg(6)CeMg11 cuboctahedra, corners with ten equivalent Mg(5)CeMg10Cr cuboctahedra, edges with two equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(5)CeMg10Cr cuboctahedra, edges with two equivalent Mg(6)CeMg11 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Ce(1)Mg10Cr2 cuboctahedra, edges with two equivalent Cr(1)Ce2Mg10 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, a faceface with one Ce(1)Mg10Cr2 cuboctahedra, a faceface with one Cr(1)Ce2Mg10 cuboctahedra, faces with two equivalent Mg(6)CeMg11 cuboctahedra, faces with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, faces with four equivalent Mg(5)CeMg10Cr cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one Ce(1) atom to form distorted MgCeMg11 cuboctahedra that share corners with six equivalent Mg(6)CeMg11 cuboctahedra, corners with eight equivalent Mg(5)CeMg10Cr cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Ce(1)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with four equivalent Mg(5)CeMg10Cr cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Ce(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, faces with two equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(2)Mg12 cuboctahedra, faces with three equivalent Cr(1)Ce2Mg10 cuboctahedra, and faces with four equivalent Mg(5)CeMg10Cr cuboctahedra. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), four equivalent Mg(5), and one Cr(1) atom. Ce(1) is bonded to two equivalent Mg(6), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Cr(1) atoms to form CeMg10Cr2 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Ce(1)Mg10Cr2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Cr(1)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with four equivalent Mg(6)CeMg11 cuboctahedra, edges with eight equivalent Mg(5)CeMg10Cr cuboctahedra, faces with two equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Cr(1)Ce2Mg10 cuboctahedra, faces with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, and faces with four equivalent Mg(5)CeMg10Cr cuboctahedra. Cr(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Ce(1) atoms to form distorted CrCe2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Cr(1)Ce2Mg10 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Ce(1)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with eight equivalent Mg(5)CeMg10Cr cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Ce(1)Mg10Cr2 cuboctahedra, faces with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, faces with four equivalent Mg(5)CeMg10Cr cuboctahedra, and faces with six equivalent Mg(6)CeMg11 cuboctahedra.

Mg14CeCr crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Cr(1)Ce2Mg10 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)CeMg11 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(5)CeMg10Cr cuboctahedra, faces with two equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Ce(1)Mg10Cr2 cuboctahedra, faces with four equivalent Mg(5)CeMg10Cr cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.12 Å. Both Mg(1)-Mg(6) bond lengths are 3.11 Å. There are two shorter (3.22 Å) and two longer (3.25 Å) Mg(1)-Mg(4) bond lengths. All Mg(1)-Mg(5) bond lengths are 3.15 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ce(1)Mg10Cr2 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(5)CeMg10Cr cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Cr(1)Ce2Mg10 cuboctahedra, faces with four equivalent Mg(5)CeMg10Cr cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(6)CeMg11 cuboctahedra. Both Mg(2)-Mg(7) bond lengths are 3.26 Å. There are two shorter (3.21 Å) and two longer (3.26 Å) Mg(2)-Mg(4) bond lengths. All Mg(2)-Mg(5) bond lengths are 3.13 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), two equivalent Ce(1), and two equivalent Cr(1) atoms to form distorted MgCe2Mg8Cr2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with six equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with two equivalent Ce(1)Mg10Cr2 cuboctahedra, edges with two equivalent Cr(1)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(5)CeMg10Cr cuboctahedra, edges with four equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, faces with two equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ce(1)Mg10Cr2 cuboctahedra, faces with two equivalent Cr(1)Ce2Mg10 cuboctahedra, and faces with eight equivalent Mg(5)CeMg10Cr cuboctahedra. There is one shorter (3.01 Å) and one longer (3.23 Å) Mg(3)-Mg(3) bond length. Both Mg(3)-Mg(5) bond lengths are 3.13 Å. Both Mg(3)-Mg(6) bond lengths are 3.23 Å. Both Mg(3)-Mg(7) bond lengths are 3.11 Å. There is one shorter (3.22 Å) and one longer (3.25 Å) Mg(3)-Ce(1) bond length. There is one shorter (3.07 Å) and one longer (3.40 Å) Mg(3)-Cr(1) bond length. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, corners with four equivalent Ce(1)Mg10Cr2 cuboctahedra, corners with four equivalent Cr(1)Ce2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(5)CeMg10Cr cuboctahedra, edges with four equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, faces with two equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with eight equivalent Mg(5)CeMg10Cr cuboctahedra. There is one shorter (3.09 Å) and one longer (3.16 Å) Mg(4)-Mg(4) bond length. Both Mg(4)-Mg(5) bond lengths are 3.14 Å. Both Mg(4)-Mg(6) bond lengths are 3.08 Å. Both Mg(4)-Mg(7) bond lengths are 3.30 Å. In the fifth Mg site, Mg(5) is bonded to one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), one Ce(1), and one Cr(1) atom to form distorted MgCeMg10Cr cuboctahedra that share corners with four equivalent Mg(6)CeMg11 cuboctahedra, corners with ten equivalent Mg(5)CeMg10Cr cuboctahedra, edges with two equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(5)CeMg10Cr cuboctahedra, edges with two equivalent Mg(6)CeMg11 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Ce(1)Mg10Cr2 cuboctahedra, edges with two equivalent Cr(1)Ce2Mg10 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, a faceface with one Ce(1)Mg10Cr2 cuboctahedra, a faceface with one Cr(1)Ce2Mg10 cuboctahedra, faces with two equivalent Mg(6)CeMg11 cuboctahedra, faces with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, faces with four equivalent Mg(5)CeMg10Cr cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. There is one shorter (3.07 Å) and one longer (3.18 Å) Mg(5)-Mg(5) bond length. There is one shorter (3.19 Å) and one longer (3.29 Å) Mg(5)-Mg(6) bond length. There is one shorter (3.19 Å) and one longer (3.29 Å) Mg(5)-Mg(7) bond length. The Mg(5)-Ce(1) bond length is 3.23 Å. The Mg(5)-Cr(1) bond length is 3.16 Å. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one Ce(1) atom to form distorted MgCeMg11 cuboctahedra that share corners with six equivalent Mg(6)CeMg11 cuboctahedra, corners with eight equivalent Mg(5)CeMg10Cr cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Ce(1)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with four equivalent Mg(5)CeMg10Cr cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Ce(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, faces with two equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(2)Mg12 cuboctahedra, faces with three equivalent Cr(1)Ce2Mg10 cuboctahedra, and faces with four equivalent Mg(5)CeMg10Cr cuboctahedra. Both Mg(6)-Mg(7) bond lengths are 3.14 Å. The Mg(6)-Ce(1) bond length is 3.22 Å. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), four equivalent Mg(5), and one Cr(1) atom. The Mg(7)-Cr(1) bond length is 3.05 Å. Ce(1) is bonded to two equivalent Mg(6), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Cr(1) atoms to form CeMg10Cr2 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Ce(1)Mg10Cr2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Cr(1)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with four equivalent Mg(6)CeMg11 cuboctahedra, edges with eight equivalent Mg(5)CeMg10Cr cuboctahedra, faces with two equivalent Mg(6)CeMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Cr(1)Ce2Mg10 cuboctahedra, faces with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, and faces with four equivalent Mg(5)CeMg10Cr cuboctahedra. Both Ce(1)-Cr(1) bond lengths are 3.13 Å. Cr(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Ce(1) atoms to form distorted CrCe2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Cr(1)Ce2Mg10 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Ce(1)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, edges with eight equivalent Mg(5)CeMg10Cr cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Ce(1)Mg10Cr2 cuboctahedra, faces with four equivalent Mg(3)Ce2Mg8Cr2 cuboctahedra, faces with four equivalent Mg(5)CeMg10Cr cuboctahedra, and faces with six equivalent Mg(6)CeMg11 cuboctahedra.

[CIF] data_CeMg14Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.472 _cell_length_b 6.247 _cell_length_c 10.269 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 118.857 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMg14Cr _chemical_formula_sum 'Ce1 Mg14 Cr1' _cell_volume 363.680 _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 0.151 0.326 0.125 1.0 Mg Mg1 1 0.166 0.333 0.625 1.0 Mg Mg2 1 0.162 0.831 0.625 1.0 Mg Mg3 1 0.648 0.315 0.125 1.0 Mg Mg4 1 0.665 0.335 0.625 1.0 Mg Mg5 1 0.648 0.833 0.125 1.0 Mg Mg6 1 0.665 0.830 0.625 1.0 Mg Mg7 1 0.340 0.166 0.378 1.0 Mg Mg8 1 0.340 0.166 0.872 1.0 Mg Mg9 1 0.340 0.674 0.378 1.0 Mg Mg10 1 0.340 0.674 0.872 1.0 Mg Mg11 1 0.832 0.166 0.385 1.0 Mg Mg12 1 0.832 0.166 0.865 1.0 Mg Mg13 1 0.847 0.673 0.360 1.0 Mg Mg14 1 0.847 0.673 0.890 1.0 Cr Cr15 1 0.177 0.838 0.125 1.0 [/CIF]

(Bi)5(GaCl4)3

R3c

trigonal

(Bi)5(GaCl4)3 is Iron carbide-derived structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of thirty 7440-69-9 atoms and eighteen GaCl4 clusters. In each GaCl4 cluster, Ga(1) is bonded in a tetrahedral geometry to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Ga(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Ga(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Ga(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Ga(1) atom.

(Bi)5(GaCl4)3 is Iron carbide-derived structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of thirty 7440-69-9 atoms and eighteen GaCl4 clusters. In each GaCl4 cluster, Ga(1) is bonded in a tetrahedral geometry to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. The Ga(1)-Cl(1) bond length is 2.20 Å. The Ga(1)-Cl(2) bond length is 2.18 Å. The Ga(1)-Cl(3) bond length is 2.18 Å. The Ga(1)-Cl(4) bond length is 2.20 Å. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Ga(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Ga(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Ga(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Ga(1) atom.

[CIF] data_Ga3Bi5Cl12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.222 _cell_length_b 12.222 _cell_length_c 12.222 _cell_angle_alpha 58.189 _cell_angle_beta 58.189 _cell_angle_gamma 58.189 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga3Bi5Cl12 _chemical_formula_sum 'Ga6 Bi10 Cl24' _cell_volume 1237.254 _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 0.225 0.750 0.276 1.0 Ga Ga1 1 0.750 0.276 0.225 1.0 Ga Ga2 1 0.725 0.776 0.250 1.0 Ga Ga3 1 0.276 0.225 0.750 1.0 Ga Ga4 1 0.250 0.725 0.776 1.0 Ga Ga5 1 0.776 0.250 0.725 1.0 Bi Bi6 1 0.409 0.250 0.091 1.0 Bi Bi7 1 0.909 0.591 0.750 1.0 Bi Bi8 1 0.172 0.172 0.172 1.0 Bi Bi9 1 0.672 0.672 0.672 1.0 Bi Bi10 1 0.591 0.750 0.909 1.0 Bi Bi11 1 0.828 0.828 0.828 1.0 Bi Bi12 1 0.328 0.328 0.328 1.0 Bi Bi13 1 0.091 0.409 0.250 1.0 Bi Bi14 1 0.750 0.909 0.591 1.0 Bi Bi15 1 0.250 0.091 0.409 1.0 Cl Cl16 1 0.072 0.692 0.963 1.0 Cl Cl17 1 0.463 0.192 0.572 1.0 Cl Cl18 1 0.192 0.572 0.463 1.0 Cl Cl19 1 0.304 0.891 0.733 1.0 Cl Cl20 1 0.610 0.196 0.768 1.0 Cl Cl21 1 0.692 0.963 0.072 1.0 Cl Cl22 1 0.733 0.304 0.891 1.0 Cl Cl23 1 0.196 0.768 0.610 1.0 Cl Cl24 1 0.809 0.428 0.538 1.0 Cl Cl25 1 0.696 0.110 0.268 1.0 Cl Cl26 1 0.963 0.072 0.692 1.0 Cl Cl27 1 0.538 0.809 0.428 1.0 Cl Cl28 1 0.928 0.309 0.038 1.0 Cl Cl29 1 0.309 0.038 0.928 1.0 Cl Cl30 1 0.268 0.696 0.110 1.0 Cl Cl31 1 0.804 0.233 0.391 1.0 Cl Cl32 1 0.233 0.391 0.804 1.0 Cl Cl33 1 0.768 0.610 0.196 1.0 Cl Cl34 1 0.110 0.268 0.696 1.0 Cl Cl35 1 0.038 0.928 0.309 1.0 Cl Cl36 1 0.572 0.463 0.192 1.0 Cl Cl37 1 0.428 0.538 0.809 1.0 Cl Cl38 1 0.891 0.733 0.304 1.0 Cl Cl39 1 0.391 0.804 0.233 1.0 [/CIF]

SrAlSiH

P3m1

trigonal

SrAlSiH crystallizes in the trigonal P3m1 space group. Sr(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si(1) and three equivalent H(1) atoms. Al(1) is bonded in a distorted single-bond geometry to three equivalent Si(1) and one H(1) atom. Si(1) is bonded in a 6-coordinate geometry to three equivalent Sr(1) and three equivalent Al(1) atoms. H(1) is bonded to three equivalent Sr(1) and one Al(1) atom to form distorted corner-sharing HSr3Al tetrahedra.

SrAlSiH crystallizes in the trigonal P3m1 space group. Sr(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si(1) and three equivalent H(1) atoms. All Sr(1)-Si(1) bond lengths are 3.29 Å. All Sr(1)-H(1) bond lengths are 2.50 Å. Al(1) is bonded in a distorted single-bond geometry to three equivalent Si(1) and one H(1) atom. All Al(1)-Si(1) bond lengths are 2.49 Å. The Al(1)-H(1) bond length is 1.75 Å. Si(1) is bonded in a 6-coordinate geometry to three equivalent Sr(1) and three equivalent Al(1) atoms. H(1) is bonded to three equivalent Sr(1) and one Al(1) atom to form distorted corner-sharing HSr3Al tetrahedra.

[CIF] data_SrAlSiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.229 _cell_length_b 4.229 _cell_length_c 4.965 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAlSiH _chemical_formula_sum 'Sr1 Al1 Si1 H1' _cell_volume 76.911 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.000 0.000 0.000 1.0 Al Al1 1 0.667 0.333 0.460 1.0 Si Si2 1 0.333 0.667 0.555 1.0 H H3 1 0.667 0.333 0.108 1.0 [/CIF]

Ca6Si6O17(OH)2

P-1

triclinic

Ca6Si6O17(OH)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms to form CaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Ca(3)O6 octahedra. In the third Ca site, Ca(3) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form CaO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Ca(2)O6 octahedra. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(8), and two equivalent O(4) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(10), one O(2), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Ca(2)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the second Si site, Si(2) is bonded to one O(4), one O(5), one O(8), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Ca(2)O6 octahedra, a cornercorner with one Ca(3)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the third Si site, Si(3) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Ca(2)O6 octahedra, a cornercorner with one Ca(3)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, and a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a linear geometry to two equivalent Si(1) atoms. In the second O site, O(1) is bonded to one Ca(1), one Ca(3), one Ca(4), and one H(1) atom to form distorted OCa3H tetrahedra that share a cornercorner with one O(1)Ca3H tetrahedra, corners with two equivalent O(2)Ca3Si tetrahedra, a cornercorner with one O(4)Ca3Si trigonal pyramid, a cornercorner with one O(8)Ca3Si trigonal pyramid, corners with three equivalent O(3)Ca3Si trigonal pyramids, an edgeedge with one O(4)Ca3Si trigonal pyramid, and an edgeedge with one O(8)Ca3Si trigonal pyramid. In the third O site, O(2) is bonded to one Ca(1), one Ca(2), one Ca(4), and one Si(1) atom to form OCa3Si tetrahedra that share a cornercorner with one O(2)Ca3Si tetrahedra, corners with two equivalent O(1)Ca3H tetrahedra, a cornercorner with one O(3)Ca3Si trigonal pyramid, a cornercorner with one O(8)Ca3Si trigonal pyramid, corners with three equivalent O(4)Ca3Si trigonal pyramids, an edgeedge with one O(3)Ca3Si trigonal pyramid, and an edgeedge with one O(8)Ca3Si trigonal pyramid. In the fourth O site, O(3) is bonded to one Ca(4), two equivalent Ca(1), and one Si(3) atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one O(2)Ca3Si tetrahedra, corners with three equivalent O(1)Ca3H tetrahedra, a cornercorner with one O(8)Ca3Si trigonal pyramid, corners with two equivalent O(4)Ca3Si trigonal pyramids, an edgeedge with one O(2)Ca3Si tetrahedra, an edgeedge with one O(3)Ca3Si trigonal pyramid, and an edgeedge with one O(4)Ca3Si trigonal pyramid. In the fifth O site, O(4) is bonded to one Ca(1), two equivalent Ca(4), and one Si(2) atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one O(1)Ca3H tetrahedra, corners with three equivalent O(2)Ca3Si tetrahedra, a cornercorner with one O(8)Ca3Si trigonal pyramid, corners with two equivalent O(3)Ca3Si trigonal pyramids, an edgeedge with one O(1)Ca3H tetrahedra, an edgeedge with one O(3)Ca3Si trigonal pyramid, an edgeedge with one O(4)Ca3Si trigonal pyramid, and an edgeedge with one O(8)Ca3Si trigonal pyramid. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ca(4), one Si(1), and one Si(2) atom. In the seventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Si(1), and one Si(3) atom. In the eighth O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(3) atom. In the ninth O site, O(8) is bonded to one Ca(2), one Ca(3), one Ca(4), and one Si(2) atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one O(1)Ca3H tetrahedra, a cornercorner with one O(2)Ca3Si tetrahedra, a cornercorner with one O(3)Ca3Si trigonal pyramid, a cornercorner with one O(4)Ca3Si trigonal pyramid, corners with two equivalent O(8)Ca3Si trigonal pyramids, an edgeedge with one O(1)Ca3H tetrahedra, an edgeedge with one O(2)Ca3Si tetrahedra, and an edgeedge with one O(4)Ca3Si trigonal pyramid. In the tenth O site, O(9) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom.

Ca6Si6O17(OH)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.35 Å. The Ca(1)-O(2) bond length is 2.38 Å. The Ca(1)-O(4) bond length is 2.40 Å. The Ca(1)-O(6) bond length is 2.81 Å. The Ca(1)-O(7) bond length is 2.69 Å. There is one shorter (2.44 Å) and one longer (2.45 Å) Ca(1)-O(3) bond length. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms to form CaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Ca(3)O6 octahedra. Both Ca(2)-O(2) bond lengths are 2.33 Å. Both Ca(2)-O(7) bond lengths are 2.43 Å. Both Ca(2)-O(8) bond lengths are 2.46 Å. In the third Ca site, Ca(3) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form CaO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Ca(2)O6 octahedra. Both Ca(3)-O(1) bond lengths are 2.34 Å. Both Ca(3)-O(7) bond lengths are 2.43 Å. Both Ca(3)-O(8) bond lengths are 2.42 Å. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(8), and two equivalent O(4) atoms. The Ca(4)-O(1) bond length is 2.34 Å. The Ca(4)-O(2) bond length is 2.37 Å. The Ca(4)-O(3) bond length is 2.45 Å. The Ca(4)-O(5) bond length is 2.80 Å. The Ca(4)-O(8) bond length is 2.59 Å. There is one shorter (2.41 Å) and one longer (2.48 Å) Ca(4)-O(4) bond length. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(10), one O(2), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Ca(2)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Si(1)-O(10) bond length is 1.61 Å. The Si(1)-O(2) bond length is 1.61 Å. The Si(1)-O(5) bond length is 1.64 Å. The Si(1)-O(6) bond length is 1.64 Å. In the second Si site, Si(2) is bonded to one O(4), one O(5), one O(8), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Ca(2)O6 octahedra, a cornercorner with one Ca(3)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-60°. The Si(2)-O(4) bond length is 1.63 Å. The Si(2)-O(5) bond length is 1.66 Å. The Si(2)-O(8) bond length is 1.62 Å. The Si(2)-O(9) bond length is 1.65 Å. In the third Si site, Si(3) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Ca(2)O6 octahedra, a cornercorner with one Ca(3)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, and a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. The Si(3)-O(3) bond length is 1.63 Å. The Si(3)-O(6) bond length is 1.67 Å. The Si(3)-O(7) bond length is 1.62 Å. The Si(3)-O(9) bond length is 1.66 Å. H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.97 Å. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a linear geometry to two equivalent Si(1) atoms. In the second O site, O(1) is bonded to one Ca(1), one Ca(3), one Ca(4), and one H(1) atom to form distorted OCa3H tetrahedra that share a cornercorner with one O(1)Ca3H tetrahedra, corners with two equivalent O(2)Ca3Si tetrahedra, a cornercorner with one O(4)Ca3Si trigonal pyramid, a cornercorner with one O(8)Ca3Si trigonal pyramid, corners with three equivalent O(3)Ca3Si trigonal pyramids, an edgeedge with one O(4)Ca3Si trigonal pyramid, and an edgeedge with one O(8)Ca3Si trigonal pyramid. In the third O site, O(2) is bonded to one Ca(1), one Ca(2), one Ca(4), and one Si(1) atom to form OCa3Si tetrahedra that share a cornercorner with one O(2)Ca3Si tetrahedra, corners with two equivalent O(1)Ca3H tetrahedra, a cornercorner with one O(3)Ca3Si trigonal pyramid, a cornercorner with one O(8)Ca3Si trigonal pyramid, corners with three equivalent O(4)Ca3Si trigonal pyramids, an edgeedge with one O(3)Ca3Si trigonal pyramid, and an edgeedge with one O(8)Ca3Si trigonal pyramid. In the fourth O site, O(3) is bonded to one Ca(4), two equivalent Ca(1), and one Si(3) atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one O(2)Ca3Si tetrahedra, corners with three equivalent O(1)Ca3H tetrahedra, a cornercorner with one O(8)Ca3Si trigonal pyramid, corners with two equivalent O(4)Ca3Si trigonal pyramids, an edgeedge with one O(2)Ca3Si tetrahedra, an edgeedge with one O(3)Ca3Si trigonal pyramid, and an edgeedge with one O(4)Ca3Si trigonal pyramid. In the fifth O site, O(4) is bonded to one Ca(1), two equivalent Ca(4), and one Si(2) atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one O(1)Ca3H tetrahedra, corners with three equivalent O(2)Ca3Si tetrahedra, a cornercorner with one O(8)Ca3Si trigonal pyramid, corners with two equivalent O(3)Ca3Si trigonal pyramids, an edgeedge with one O(1)Ca3H tetrahedra, an edgeedge with one O(3)Ca3Si trigonal pyramid, an edgeedge with one O(4)Ca3Si trigonal pyramid, and an edgeedge with one O(8)Ca3Si trigonal pyramid. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ca(4), one Si(1), and one Si(2) atom. In the seventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Si(1), and one Si(3) atom. In the eighth O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(3) atom. In the ninth O site, O(8) is bonded to one Ca(2), one Ca(3), one Ca(4), and one Si(2) atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one O(1)Ca3H tetrahedra, a cornercorner with one O(2)Ca3Si tetrahedra, a cornercorner with one O(3)Ca3Si trigonal pyramid, a cornercorner with one O(4)Ca3Si trigonal pyramid, corners with two equivalent O(8)Ca3Si trigonal pyramids, an edgeedge with one O(1)Ca3H tetrahedra, an edgeedge with one O(2)Ca3Si tetrahedra, and an edgeedge with one O(4)Ca3Si trigonal pyramid. In the tenth O site, O(9) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom.

[CIF] data_Ca6Si6H2O19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.094 _cell_length_b 7.416 _cell_length_c 8.807 _cell_angle_alpha 102.071 _cell_angle_beta 90.097 _cell_angle_gamma 90.083 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca6Si6H2O19 _chemical_formula_sum 'Ca6 Si6 H2 O19' _cell_volume 453.072 _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 0.656 0.838 0.866 1.0 Ca Ca1 1 0.344 0.162 0.134 1.0 Ca Ca2 1 0.500 0.000 0.500 1.0 Ca Ca3 1 0.500 0.500 0.500 1.0 Ca Ca4 1 0.653 0.344 0.856 1.0 Ca Ca5 1 0.347 0.656 0.144 1.0 Si Si6 1 0.943 0.045 0.682 1.0 Si Si7 1 0.057 0.955 0.318 1.0 Si Si8 1 0.226 0.365 0.789 1.0 Si Si9 1 0.774 0.635 0.211 1.0 Si Si10 1 0.229 0.782 0.790 1.0 Si Si11 1 0.771 0.218 0.210 1.0 H H12 1 0.859 0.550 0.685 1.0 H H13 1 0.141 0.450 0.315 1.0 O O14 1 0.723 0.554 0.700 1.0 O O15 1 0.277 0.446 0.300 1.0 O O16 1 0.718 0.049 0.702 1.0 O O17 1 0.282 0.951 0.298 1.0 O O18 1 0.330 0.859 0.958 1.0 O O19 1 0.670 0.141 0.042 1.0 O O20 1 0.326 0.368 0.957 1.0 O O21 1 0.674 0.632 0.043 1.0 O O22 1 0.025 0.247 0.769 1.0 O O23 1 0.975 0.753 0.231 1.0 O O24 1 0.027 0.891 0.772 1.0 O O25 1 0.973 0.109 0.228 1.0 O O26 1 0.379 0.787 0.652 1.0 O O27 1 0.621 0.213 0.348 1.0 O O28 1 0.380 0.292 0.655 1.0 O O29 1 0.620 0.708 0.345 1.0 O O30 1 0.145 0.572 0.784 1.0 O O31 1 0.855 0.428 0.216 1.0 O O32 1 0.000 0.000 0.500 1.0 [/CIF]

ScRhO3

Pnma

orthorhombic

ScRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Rh(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Rh(1) atoms to form corner-sharing OSc2Rh2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sc(1) and two equivalent Rh(1) atoms.

ScRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. There is one shorter (2.12 Å) and one longer (2.15 Å) Sc(1)-O(1) bond length. There are a spread of Sc(1)-O(2) bond distances ranging from 2.09-2.75 Å. Rh(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. Both Rh(1)-O(1) bond lengths are 2.09 Å. All Rh(1)-O(2) bond lengths are 2.05 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Rh(1) atoms to form corner-sharing OSc2Rh2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sc(1) and two equivalent Rh(1) atoms.

[CIF] data_ScRhO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.123 _cell_length_b 5.542 _cell_length_c 7.574 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRhO3 _chemical_formula_sum 'Sc4 Rh4 O12' _cell_volume 215.032 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.534 0.081 0.250 1.0 Sc Sc1 1 0.466 0.919 0.750 1.0 Sc Sc2 1 0.966 0.581 0.250 1.0 Sc Sc3 1 0.034 0.419 0.750 1.0 Rh Rh4 1 0.500 0.500 0.500 1.0 Rh Rh5 1 0.500 0.500 0.000 1.0 Rh Rh6 1 0.000 0.000 0.500 1.0 Rh Rh7 1 0.000 0.000 0.000 1.0 O O8 1 0.154 0.928 0.250 1.0 O O9 1 0.846 0.072 0.750 1.0 O O10 1 0.346 0.428 0.250 1.0 O O11 1 0.654 0.572 0.750 1.0 O O12 1 0.172 0.684 0.577 1.0 O O13 1 0.828 0.316 0.077 1.0 O O14 1 0.828 0.316 0.423 1.0 O O15 1 0.172 0.684 0.923 1.0 O O16 1 0.672 0.816 0.423 1.0 O O17 1 0.328 0.184 0.923 1.0 O O18 1 0.328 0.184 0.577 1.0 O O19 1 0.672 0.816 0.077 1.0 [/CIF]

LiTl4(NiO3)4

P1

triclinic

LiTl4(NiO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Tl(2), one Tl(3), one O(10), one O(12), one O(8), and one O(9) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-42°. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(8) atom to form distorted corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. In the third Ni site, Ni(3) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-44°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(2), one O(5), one O(7), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-42°. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(4), one O(5), and one O(6) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one Li(1), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a 9-coordinate geometry to one Li(1), one O(1), one O(10), one O(12), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. In the fourth Tl site, Tl(4) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(4), one O(5), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ni(2), one Ni(3), one Tl(1), and one Tl(3) atom. In the second O site, O(2) is bonded to one Ni(1), one Ni(4), one Tl(1), and one Tl(3) atom to form distorted OTl2Ni2 tetrahedra that share a cornercorner with one O(4)Tl2Ni2 tetrahedra, corners with two equivalent O(11)Tl2Ni2 tetrahedra, an edgeedge with one O(8)LiTl2Ni2 trigonal bipyramid, and an edgeedge with one O(9)LiTl2Ni2 trigonal bipyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ni(2), one Ni(3), one Tl(2), one Tl(3), and one Tl(4) atom. In the fourth O site, O(4) is bonded to one Ni(2), one Ni(3), one Tl(1), and one Tl(4) atom to form distorted OTl2Ni2 tetrahedra that share a cornercorner with one O(2)Tl2Ni2 tetrahedra, corners with three equivalent O(11)Tl2Ni2 tetrahedra, a cornercorner with one O(8)LiTl2Ni2 trigonal bipyramid, and a cornercorner with one O(9)LiTl2Ni2 trigonal bipyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(4), one Tl(1), one Tl(2), and one Tl(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Tl(1), and one Tl(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(4), one Tl(2), and one Tl(3) atom. In the eighth O site, O(8) is bonded to one Li(1), one Ni(1), one Ni(2), one Tl(2), and one Tl(3) atom to form distorted OLiTl2Ni2 trigonal bipyramids that share a cornercorner with one O(4)Tl2Ni2 tetrahedra, corners with three equivalent O(9)LiTl2Ni2 trigonal bipyramids, and an edgeedge with one O(2)Tl2Ni2 tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), one Ni(3), one Ni(4), one Tl(2), and one Tl(3) atom to form distorted OLiTl2Ni2 trigonal bipyramids that share a cornercorner with one O(4)Tl2Ni2 tetrahedra, corners with two equivalent O(11)Tl2Ni2 tetrahedra, corners with three equivalent O(8)LiTl2Ni2 trigonal bipyramids, and an edgeedge with one O(2)Tl2Ni2 tetrahedra. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Ni(1), one Ni(4), one Tl(1), and one Tl(3) atom. In the eleventh O site, O(11) is bonded to one Ni(3), one Ni(4), one Tl(1), and one Tl(4) atom to form OTl2Ni2 tetrahedra that share corners with two equivalent O(2)Tl2Ni2 tetrahedra, corners with three equivalent O(4)Tl2Ni2 tetrahedra, and corners with two equivalent O(9)LiTl2Ni2 trigonal bipyramids. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), one Ni(2), one Ni(3), one Tl(1), and one Tl(3) atom.

LiTl4(NiO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Tl(2), one Tl(3), one O(10), one O(12), one O(8), and one O(9) atom. The Li(1)-Tl(2) bond length is 2.40 Å. The Li(1)-Tl(3) bond length is 2.54 Å. The Li(1)-O(10) bond length is 1.82 Å. The Li(1)-O(12) bond length is 1.81 Å. The Li(1)-O(8) bond length is 1.89 Å. The Li(1)-O(9) bond length is 2.25 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-42°. The Ni(1)-O(10) bond length is 2.01 Å. The Ni(1)-O(2) bond length is 2.01 Å. The Ni(1)-O(5) bond length is 2.09 Å. The Ni(1)-O(6) bond length is 1.95 Å. The Ni(1)-O(7) bond length is 2.10 Å. The Ni(1)-O(8) bond length is 2.10 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(8) atom to form distorted corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. The Ni(2)-O(1) bond length is 1.94 Å. The Ni(2)-O(12) bond length is 1.98 Å. The Ni(2)-O(3) bond length is 2.35 Å. The Ni(2)-O(4) bond length is 2.16 Å. The Ni(2)-O(6) bond length is 1.88 Å. The Ni(2)-O(8) bond length is 1.96 Å. In the third Ni site, Ni(3) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-44°. The Ni(3)-O(1) bond length is 2.05 Å. The Ni(3)-O(11) bond length is 2.06 Å. The Ni(3)-O(12) bond length is 2.02 Å. The Ni(3)-O(3) bond length is 2.13 Å. The Ni(3)-O(4) bond length is 2.10 Å. The Ni(3)-O(9) bond length is 2.08 Å. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(2), one O(5), one O(7), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-42°. The Ni(4)-O(10) bond length is 1.95 Å. The Ni(4)-O(11) bond length is 1.96 Å. The Ni(4)-O(2) bond length is 1.96 Å. The Ni(4)-O(5) bond length is 2.26 Å. The Ni(4)-O(7) bond length is 2.23 Å. The Ni(4)-O(9) bond length is 1.98 Å. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(4), one O(5), and one O(6) atom. The Tl(1)-O(1) bond length is 2.30 Å. The Tl(1)-O(10) bond length is 2.46 Å. The Tl(1)-O(11) bond length is 2.35 Å. The Tl(1)-O(12) bond length is 2.62 Å. The Tl(1)-O(2) bond length is 2.35 Å. The Tl(1)-O(4) bond length is 2.42 Å. The Tl(1)-O(5) bond length is 2.66 Å. The Tl(1)-O(6) bond length is 2.44 Å. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one Li(1), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. The Tl(2)-O(3) bond length is 2.23 Å. The Tl(2)-O(5) bond length is 2.41 Å. The Tl(2)-O(7) bond length is 2.21 Å. The Tl(2)-O(8) bond length is 2.13 Å. The Tl(2)-O(9) bond length is 2.39 Å. In the third Tl site, Tl(3) is bonded in a 9-coordinate geometry to one Li(1), one O(1), one O(10), one O(12), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. The Tl(3)-O(1) bond length is 2.57 Å. The Tl(3)-O(10) bond length is 2.52 Å. The Tl(3)-O(12) bond length is 2.31 Å. The Tl(3)-O(2) bond length is 2.44 Å. The Tl(3)-O(3) bond length is 2.66 Å. The Tl(3)-O(7) bond length is 2.49 Å. The Tl(3)-O(8) bond length is 2.29 Å. The Tl(3)-O(9) bond length is 2.40 Å. In the fourth Tl site, Tl(4) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(4), one O(5), and one O(6) atom. The Tl(4)-O(11) bond length is 2.23 Å. The Tl(4)-O(3) bond length is 2.49 Å. The Tl(4)-O(4) bond length is 2.20 Å. The Tl(4)-O(5) bond length is 2.24 Å. The Tl(4)-O(6) bond length is 2.27 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ni(2), one Ni(3), one Tl(1), and one Tl(3) atom. In the second O site, O(2) is bonded to one Ni(1), one Ni(4), one Tl(1), and one Tl(3) atom to form distorted OTl2Ni2 tetrahedra that share a cornercorner with one O(4)Tl2Ni2 tetrahedra, corners with two equivalent O(11)Tl2Ni2 tetrahedra, an edgeedge with one O(8)LiTl2Ni2 trigonal bipyramid, and an edgeedge with one O(9)LiTl2Ni2 trigonal bipyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ni(2), one Ni(3), one Tl(2), one Tl(3), and one Tl(4) atom. In the fourth O site, O(4) is bonded to one Ni(2), one Ni(3), one Tl(1), and one Tl(4) atom to form distorted OTl2Ni2 tetrahedra that share a cornercorner with one O(2)Tl2Ni2 tetrahedra, corners with three equivalent O(11)Tl2Ni2 tetrahedra, a cornercorner with one O(8)LiTl2Ni2 trigonal bipyramid, and a cornercorner with one O(9)LiTl2Ni2 trigonal bipyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(4), one Tl(1), one Tl(2), and one Tl(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Tl(1), and one Tl(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(4), one Tl(2), and one Tl(3) atom. In the eighth O site, O(8) is bonded to one Li(1), one Ni(1), one Ni(2), one Tl(2), and one Tl(3) atom to form distorted OLiTl2Ni2 trigonal bipyramids that share a cornercorner with one O(4)Tl2Ni2 tetrahedra, corners with three equivalent O(9)LiTl2Ni2 trigonal bipyramids, and an edgeedge with one O(2)Tl2Ni2 tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), one Ni(3), one Ni(4), one Tl(2), and one Tl(3) atom to form distorted OLiTl2Ni2 trigonal bipyramids that share a cornercorner with one O(4)Tl2Ni2 tetrahedra, corners with two equivalent O(11)Tl2Ni2 tetrahedra, corners with three equivalent O(8)LiTl2Ni2 trigonal bipyramids, and an edgeedge with one O(2)Tl2Ni2 tetrahedra. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Ni(1), one Ni(4), one Tl(1), and one Tl(3) atom. In the eleventh O site, O(11) is bonded to one Ni(3), one Ni(4), one Tl(1), and one Tl(4) atom to form OTl2Ni2 tetrahedra that share corners with two equivalent O(2)Tl2Ni2 tetrahedra, corners with three equivalent O(4)Tl2Ni2 tetrahedra, and corners with two equivalent O(9)LiTl2Ni2 trigonal bipyramids. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), one Ni(2), one Ni(3), one Tl(1), and one Tl(3) atom.

[CIF] data_LiTl4(NiO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.601 _cell_length_b 5.602 _cell_length_c 7.625 _cell_angle_alpha 88.861 _cell_angle_beta 91.381 _cell_angle_gamma 96.177 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTl4(NiO3)4 _chemical_formula_sum 'Li1 Tl4 Ni4 O12' _cell_volume 237.749 _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 0.282 0.789 0.749 1.0 Tl Tl1 1 0.511 0.535 0.245 1.0 Tl Tl2 1 0.933 1.000 0.770 1.0 Tl Tl3 1 0.503 0.417 0.747 1.0 Tl Tl4 1 0.008 0.033 0.262 1.0 Ni Ni5 1 0.496 0.996 0.013 1.0 Ni Ni6 1 0.498 0.978 0.490 1.0 Ni Ni7 1 0.996 0.488 0.498 1.0 Ni Ni8 1 0.005 0.500 0.002 1.0 O O9 1 0.669 0.294 0.455 1.0 O O10 1 0.687 0.321 0.029 1.0 O O11 1 0.161 0.170 0.557 1.0 O O12 1 0.794 0.775 0.433 1.0 O O13 1 0.807 0.824 0.048 1.0 O O14 1 0.393 0.941 0.255 1.0 O O15 1 0.207 0.191 0.944 1.0 O O16 1 0.557 0.018 0.742 1.0 O O17 1 0.921 0.572 0.754 1.0 O O18 1 0.324 0.668 0.970 1.0 O O19 1 0.094 0.430 0.246 1.0 O O20 1 0.330 0.656 0.541 1.0 [/CIF]

Sr2MgTiMoO6

P1

triclinic

Sr2MgTiMoO6 crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), two equivalent O(2), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form MgO5 trigonal bipyramids that share corners with three equivalent Mo(1)O6 octahedra, an edgeedge with one Mo(1)O6 octahedra, and edges with two equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-60°. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form TiO5 trigonal bipyramids that share corners with three equivalent Mo(1)O6 octahedra, an edgeedge with one Mo(1)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-56°. Mo(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 MoO6 octahedra that share corners with three equivalent Mg(1)O5 trigonal bipyramids, corners with three equivalent Ti(1)O5 trigonal bipyramids, an edgeedge with one Mg(1)O5 trigonal bipyramid, and an edgeedge with one Ti(1)O5 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one Ti(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Mg(1), one Ti(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one Ti(1), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal bipyramidal geometry to one Sr(1), one Sr(2), one Mg(1), one Ti(1), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Ti(1), and one Mo(1) atom.

Sr2MgTiMoO6 crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), two equivalent O(2), and two equivalent O(6) atoms. The Sr(1)-O(1) bond length is 2.57 Å. The Sr(1)-O(3) bond length is 2.60 Å. The Sr(1)-O(4) bond length is 2.60 Å. The Sr(1)-O(5) bond length is 2.45 Å. There is one shorter (2.70 Å) and one longer (3.22 Å) Sr(1)-O(2) bond length. There is one shorter (2.61 Å) and one longer (3.03 Å) Sr(1)-O(6) bond length. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Sr(2)-O(1) bond length is 2.70 Å. The Sr(2)-O(2) bond length is 2.52 Å. The Sr(2)-O(3) bond length is 2.72 Å. The Sr(2)-O(4) bond length is 2.55 Å. The Sr(2)-O(5) bond length is 2.52 Å. The Sr(2)-O(6) bond length is 2.53 Å. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form MgO5 trigonal bipyramids that share corners with three equivalent Mo(1)O6 octahedra, an edgeedge with one Mo(1)O6 octahedra, and edges with two equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-60°. The Mg(1)-O(1) bond length is 2.17 Å. The Mg(1)-O(2) bond length is 2.00 Å. The Mg(1)-O(3) bond length is 2.14 Å. The Mg(1)-O(4) bond length is 2.05 Å. The Mg(1)-O(5) bond length is 1.97 Å. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form TiO5 trigonal bipyramids that share corners with three equivalent Mo(1)O6 octahedra, an edgeedge with one Mo(1)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-56°. The Ti(1)-O(1) bond length is 1.99 Å. The Ti(1)-O(2) bond length is 2.21 Å. The Ti(1)-O(3) bond length is 1.95 Å. The Ti(1)-O(4) bond length is 2.08 Å. The Ti(1)-O(6) bond length is 1.88 Å. Mo(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 MoO6 octahedra that share corners with three equivalent Mg(1)O5 trigonal bipyramids, corners with three equivalent Ti(1)O5 trigonal bipyramids, an edgeedge with one Mg(1)O5 trigonal bipyramid, and an edgeedge with one Ti(1)O5 trigonal bipyramid. The Mo(1)-O(1) bond length is 2.20 Å. The Mo(1)-O(2) bond length is 2.23 Å. The Mo(1)-O(3) bond length is 2.27 Å. The Mo(1)-O(4) bond length is 2.22 Å. The Mo(1)-O(5) bond length is 2.11 Å. The Mo(1)-O(6) bond length is 2.22 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one Ti(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Mg(1), one Ti(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one Ti(1), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal bipyramidal geometry to one Sr(1), one Sr(2), one Mg(1), one Ti(1), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Ti(1), and one Mo(1) atom.

[CIF] data_Sr2MgTiMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.343 _cell_length_b 6.034 _cell_length_c 5.596 _cell_angle_alpha 72.846 _cell_angle_beta 129.414 _cell_angle_gamma 128.126 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MgTiMoO6 _chemical_formula_sum 'Sr2 Mg1 Ti1 Mo1 O6' _cell_volume 148.742 _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 0.568 0.758 0.233 1.0 Sr Sr1 1 0.371 0.197 0.781 1.0 Mg Mg2 1 0.835 0.408 0.659 1.0 Ti Ti3 1 0.110 0.550 0.351 1.0 Mo Mo4 1 0.982 0.978 0.016 1.0 O O5 1 0.945 0.706 0.367 1.0 O O6 1 0.000 0.246 0.650 1.0 O O7 1 0.843 0.210 0.049 1.0 O O8 1 0.128 0.761 0.992 1.0 O O9 1 0.429 0.278 0.359 1.0 O O10 1 0.503 0.692 0.662 1.0 [/CIF]

Li3Bi(BO3)2

P2_1/c

monoclinic

Li3Bi(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(5) atom. 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(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. Bi(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), two equivalent O(2), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(1), two equivalent Li(2), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one B(1), and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one B(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one B(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one B(2), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), one B(2), and two equivalent Bi(1) atoms.

Li3Bi(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. The Li(1)-O(1) bond length is 2.16 Å. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(3) bond length is 2.32 Å. The Li(1)-O(5) bond length is 1.98 Å. The Li(1)-O(6) bond length is 2.17 Å. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. The Li(2)-O(2) bond length is 2.27 Å. The Li(2)-O(3) bond length is 2.05 Å. The Li(2)-O(4) bond length is 2.45 Å. The Li(2)-O(5) bond length is 2.54 Å. The Li(2)-O(6) bond length is 2.65 Å. There is one shorter (2.39 Å) and one longer (2.53 Å) Li(2)-O(1) bond length. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(5) atom. The Li(3)-O(3) bond length is 1.90 Å. The Li(3)-O(4) bond length is 1.93 Å. The Li(3)-O(5) bond length is 2.05 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(3) atom. The B(1)-O(1) bond length is 1.36 Å. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.41 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The B(2)-O(4) bond length is 1.39 Å. The B(2)-O(5) bond length is 1.38 Å. The B(2)-O(6) bond length is 1.41 Å. Bi(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), two equivalent O(2), and two equivalent O(6) atoms. The Bi(1)-O(1) bond length is 2.43 Å. The Bi(1)-O(3) bond length is 2.41 Å. The Bi(1)-O(4) bond length is 2.32 Å. The Bi(1)-O(5) bond length is 2.60 Å. There is one shorter (2.53 Å) and one longer (2.64 Å) Bi(1)-O(2) bond length. There is one shorter (2.34 Å) and one longer (2.49 Å) Bi(1)-O(6) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(1), two equivalent Li(2), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one B(1), and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one B(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one B(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one B(2), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), one B(2), and two equivalent Bi(1) atoms.

[CIF] data_Li3Bi(BO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.612 _cell_length_b 6.661 _cell_length_c 11.007 _cell_angle_alpha 57.948 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Bi(BO3)2 _chemical_formula_sum 'Li12 Bi4 B8 O24' _cell_volume 535.192 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.241 0.768 0.679 1.0 Li Li1 1 0.682 0.562 0.889 1.0 Li Li2 1 0.075 0.346 0.902 1.0 Li Li3 1 0.575 0.654 0.598 1.0 Li Li4 1 0.182 0.438 0.611 1.0 Li Li5 1 0.741 0.232 0.821 1.0 Li Li6 1 0.259 0.768 0.179 1.0 Li Li7 1 0.818 0.562 0.389 1.0 Li Li8 1 0.425 0.346 0.402 1.0 Li Li9 1 0.925 0.654 0.098 1.0 Li Li10 1 0.318 0.438 0.111 1.0 Li Li11 1 0.759 0.232 0.321 1.0 Bi Bi12 1 0.122 0.996 0.350 1.0 Bi Bi13 1 0.622 0.004 0.150 1.0 Bi Bi14 1 0.378 0.996 0.850 1.0 Bi Bi15 1 0.878 0.004 0.650 1.0 B B16 1 0.395 0.425 0.854 1.0 B B17 1 0.936 0.156 0.107 1.0 B B18 1 0.436 0.844 0.393 1.0 B B19 1 0.895 0.575 0.646 1.0 B B20 1 0.105 0.425 0.354 1.0 B B21 1 0.564 0.156 0.607 1.0 B B22 1 0.064 0.844 0.893 1.0 B B23 1 0.605 0.575 0.146 1.0 O O24 1 0.391 0.619 0.865 1.0 O O25 1 0.029 0.711 0.617 1.0 O O26 1 0.764 0.642 0.693 1.0 O O27 1 0.088 0.229 0.104 1.0 O O28 1 0.360 0.794 0.517 1.0 O O29 1 0.862 0.027 0.241 1.0 O O30 1 0.362 0.973 0.259 1.0 O O31 1 0.860 0.206 0.983 1.0 O O32 1 0.264 0.358 0.807 1.0 O O33 1 0.588 0.771 0.396 1.0 O O34 1 0.529 0.289 0.883 1.0 O O35 1 0.891 0.381 0.635 1.0 O O36 1 0.109 0.619 0.365 1.0 O O37 1 0.471 0.711 0.117 1.0 O O38 1 0.412 0.229 0.604 1.0 O O39 1 0.736 0.642 0.193 1.0 O O40 1 0.140 0.794 0.017 1.0 O O41 1 0.638 0.027 0.741 1.0 O O42 1 0.138 0.973 0.759 1.0 O O43 1 0.640 0.206 0.483 1.0 O O44 1 0.912 0.771 0.896 1.0 O O45 1 0.236 0.358 0.307 1.0 O O46 1 0.971 0.289 0.383 1.0 O O47 1 0.609 0.381 0.135 1.0 [/CIF]

Ca3(PtCd2)4

Fm-3m

cubic

Ca3(PtCd2)4 crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a distorted single-bond geometry to one Pt(3), four equivalent Pt(1), four equivalent Cd(1), and four equivalent Cd(2) atoms. There are three inequivalent Pt sites. In the first Pt site, Pt(1) is bonded to four equivalent Ca(1), four equivalent Cd(1), and four equivalent Cd(2) atoms to form distorted PtCa4Cd8 cuboctahedra that share corners with four equivalent Pt(1)Ca4Cd8 cuboctahedra, edges with two equivalent Pt(3)Ca6 octahedra, and faces with eight equivalent Pt(1)Ca4Cd8 cuboctahedra. In the second Pt site, Pt(2) is bonded in a body-centered cubic geometry to eight equivalent Cd(1) atoms. In the third Pt site, Pt(3) is bonded to six equivalent Ca(1) atoms to form edge-sharing PtCa6 octahedra. There are two inequivalent Cd sites. In the first Cd site, Cd(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Pt(1) atoms. In the second Cd site, Cd(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), one Pt(2), and three equivalent Pt(1) atoms.

Ca3(PtCd2)4 crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a distorted single-bond geometry to one Pt(3), four equivalent Pt(1), four equivalent Cd(1), and four equivalent Cd(2) atoms. The Ca(1)-Pt(3) bond length is 2.90 Å. All Ca(1)-Pt(1) bond lengths are 3.48 Å. All Ca(1)-Cd(1) bond lengths are 3.29 Å. All Ca(1)-Cd(2) bond lengths are 3.26 Å. There are three inequivalent Pt sites. In the first Pt site, Pt(1) is bonded to four equivalent Ca(1), four equivalent Cd(1), and four equivalent Cd(2) atoms to form distorted PtCa4Cd8 cuboctahedra that share corners with four equivalent Pt(1)Ca4Cd8 cuboctahedra, edges with two equivalent Pt(3)Ca6 octahedra, and faces with eight equivalent Pt(1)Ca4Cd8 cuboctahedra. All Pt(1)-Cd(1) bond lengths are 3.02 Å. All Pt(1)-Cd(2) bond lengths are 2.80 Å. In the second Pt site, Pt(2) is bonded in a body-centered cubic geometry to eight equivalent Cd(1) atoms. All Pt(2)-Cd(1) bond lengths are 2.85 Å. In the third Pt site, Pt(3) is bonded to six equivalent Ca(1) atoms to form edge-sharing PtCa6 octahedra. There are two inequivalent Cd sites. In the first Cd site, Cd(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Pt(1) atoms. In the second Cd site, Cd(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), one Pt(2), and three equivalent Pt(1) atoms.

[CIF] data_Ca3(Cd2Pt)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.714 _cell_length_b 9.714 _cell_length_c 9.714 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3(Cd2Pt)4 _chemical_formula_sum 'Ca6 Cd16 Pt8' _cell_volume 648.105 _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 0.789 0.789 0.211 1.0 Ca Ca1 1 0.211 0.789 0.211 1.0 Ca Ca2 1 0.789 0.211 0.211 1.0 Ca Ca3 1 0.211 0.211 0.789 1.0 Ca Ca4 1 0.789 0.211 0.789 1.0 Ca Ca5 1 0.211 0.789 0.789 1.0 Cd Cd6 1 0.620 0.620 0.141 1.0 Cd Cd7 1 0.620 0.141 0.620 1.0 Cd Cd8 1 0.141 0.620 0.620 1.0 Cd Cd9 1 0.620 0.620 0.620 1.0 Cd Cd10 1 0.380 0.380 0.859 1.0 Cd Cd11 1 0.380 0.859 0.380 1.0 Cd Cd12 1 0.859 0.380 0.380 1.0 Cd Cd13 1 0.380 0.380 0.380 1.0 Cd Cd14 1 0.835 0.835 0.494 1.0 Cd Cd15 1 0.835 0.494 0.835 1.0 Cd Cd16 1 0.494 0.835 0.835 1.0 Cd Cd17 1 0.835 0.835 0.835 1.0 Cd Cd18 1 0.165 0.165 0.506 1.0 Cd Cd19 1 0.165 0.506 0.165 1.0 Cd Cd20 1 0.506 0.165 0.165 1.0 Cd Cd21 1 0.165 0.165 0.165 1.0 Pt Pt22 1 0.000 0.000 0.500 1.0 Pt Pt23 1 0.500 0.000 0.500 1.0 Pt Pt24 1 0.000 0.500 0.500 1.0 Pt Pt25 1 0.500 0.500 0.000 1.0 Pt Pt26 1 0.000 0.500 0.000 1.0 Pt Pt27 1 0.500 0.000 0.000 1.0 Pt Pt28 1 0.500 0.500 0.500 1.0 Pt Pt29 1 0.000 0.000 0.000 1.0 [/CIF]

LiV2P5O16

Pc

monoclinic

LiV2P5O16 crystallizes in the monoclinic Pc space group. The structure consists of two 7439-93-2 atoms inside a V2P5O16 framework. In the V2P5O16 framework, there are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(16), one O(3), one O(4), and one O(8) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(10), one O(13), one O(14), one O(15), and one O(5) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(16), one O(2), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the third P site, P(3) is bonded to one O(11), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-46°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(13), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the fifth P site, P(5) is bonded to one O(15), 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 P(2)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-52°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a linear geometry to one V(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(1) and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one V(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one V(2) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(5) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one V(1) and one P(1) atom.

LiV2P5O16 crystallizes in the monoclinic Pc space group. The structure consists of two 7439-93-2 atoms inside a V2P5O16 framework. In the V2P5O16 framework, there are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(16), one O(3), one O(4), and one O(8) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The V(1)-O(11) bond length is 2.07 Å. The V(1)-O(12) bond length is 1.95 Å. The V(1)-O(16) bond length is 2.05 Å. The V(1)-O(3) bond length is 2.00 Å. The V(1)-O(4) bond length is 2.09 Å. The V(1)-O(8) bond length is 2.09 Å. In the second V site, V(2) is bonded to one O(1), one O(10), one O(13), one O(14), one O(15), and one O(5) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The V(2)-O(1) bond length is 2.13 Å. The V(2)-O(10) bond length is 1.96 Å. The V(2)-O(13) bond length is 2.03 Å. The V(2)-O(14) bond length is 2.04 Å. The V(2)-O(15) bond length is 2.07 Å. The V(2)-O(5) bond length is 1.99 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(16), one O(2), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-55°. The P(1)-O(14) bond length is 1.50 Å. The P(1)-O(16) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.58 Å. The P(1)-O(9) bond length is 1.63 Å. In the second P site, P(2) is bonded to one O(1), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 8-61°. The P(2)-O(1) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.49 Å. The P(2)-O(7) bond length is 1.62 Å. The P(2)-O(9) bond length is 1.62 Å. In the third P site, P(3) is bonded to one O(11), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-46°. The P(3)-O(11) bond length is 1.52 Å. The P(3)-O(2) bond length is 1.65 Å. The P(3)-O(3) bond length is 1.54 Å. The P(3)-O(5) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(13), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. The P(4)-O(10) bond length is 1.51 Å. The P(4)-O(12) bond length is 1.54 Å. The P(4)-O(13) bond length is 1.51 Å. The P(4)-O(6) bond length is 1.65 Å. In the fifth P site, P(5) is bonded to one O(15), 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 P(2)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-52°. The P(5)-O(15) bond length is 1.51 Å. The P(5)-O(6) bond length is 1.60 Å. The P(5)-O(7) bond length is 1.63 Å. The P(5)-O(8) bond length is 1.50 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a linear geometry to one V(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(1) and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one V(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one V(2) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(5) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one V(1) and one P(1) atom.

[CIF] data_LiV2P5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.516 _cell_length_b 7.590 _cell_length_c 10.363 _cell_angle_alpha 68.448 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV2P5O16 _chemical_formula_sum 'Li2 V4 P10 O32' _cell_volume 696.229 _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 0.802 0.999 0.752 1.0 Li Li1 1 0.198 0.999 0.252 1.0 V V2 1 0.143 0.378 0.468 1.0 V V3 1 0.370 0.927 0.863 1.0 V V4 1 0.630 0.927 0.363 1.0 V V5 1 0.857 0.378 0.968 1.0 P P6 1 0.862 0.615 0.372 1.0 P P7 1 0.293 0.572 0.129 1.0 P P8 1 0.874 0.277 0.303 1.0 P P9 1 0.418 0.124 0.525 1.0 P P10 1 0.582 0.124 0.025 1.0 P P11 1 0.138 0.615 0.872 1.0 P P12 1 0.541 0.516 0.993 1.0 P P13 1 0.707 0.572 0.629 1.0 P P14 1 0.459 0.516 0.493 1.0 P P15 1 0.126 0.277 0.803 1.0 O O16 1 0.296 0.785 0.069 1.0 O O17 1 0.820 0.492 0.283 1.0 O O18 1 0.066 0.294 0.661 1.0 O O19 1 0.229 0.477 0.268 1.0 O O20 1 0.255 0.152 0.849 1.0 O O21 1 0.496 0.332 0.458 1.0 O O22 1 0.449 0.485 0.132 1.0 O O23 1 0.694 0.518 0.025 1.0 O O24 1 0.212 0.497 0.020 1.0 O O25 1 0.534 0.017 0.935 1.0 O O26 1 0.987 0.226 0.414 1.0 O O27 1 0.259 0.153 0.505 1.0 O O28 1 0.464 0.044 0.675 1.0 O O29 1 0.934 0.294 0.161 1.0 O O30 1 0.745 0.152 0.349 1.0 O O31 1 0.466 0.017 0.435 1.0 O O32 1 0.201 0.808 0.804 1.0 O O33 1 0.741 0.153 0.005 1.0 O O34 1 0.480 0.686 0.878 1.0 O O35 1 0.536 0.044 0.175 1.0 O O36 1 0.704 0.785 0.569 1.0 O O37 1 0.981 0.615 0.895 1.0 O O38 1 0.799 0.808 0.304 1.0 O O39 1 0.180 0.492 0.783 1.0 O O40 1 0.520 0.686 0.378 1.0 O O41 1 0.771 0.477 0.768 1.0 O O42 1 0.504 0.332 0.958 1.0 O O43 1 0.019 0.615 0.395 1.0 O O44 1 0.551 0.485 0.632 1.0 O O45 1 0.306 0.518 0.525 1.0 O O46 1 0.788 0.497 0.520 1.0 O O47 1 0.013 0.226 0.914 1.0 [/CIF]

MgCo4(P2O7)4

P1

triclinic

MgCo4(P2O7)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(14), one O(17), one O(25), one O(26), one O(6), and one O(8) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(14), one O(17), one O(2), one O(25), one O(26), and one O(3) atom to form distorted CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1), one O(18), one O(24), one O(27), one O(28), and one O(4) atom to form CoO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(10), one O(13), one O(16), one O(19), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. In the fourth Co site, Co(4) is bonded to one O(11), one O(12), one O(20), one O(23), one O(5), and one O(6) atom to form CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(13), one O(14), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the second P site, P(2) is bonded to one O(15), one O(23), one O(24), and one O(25) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-60°. In the third P site, P(3) is bonded to one O(1), one O(19), one O(20), and one O(21) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-48°. In the fourth P site, P(4) is bonded to one O(18), one O(22), one O(26), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-52°. In the fifth P site, P(5) is bonded to one O(27), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-41°. In the sixth P site, P(6) is bonded to one O(11), one O(15), one O(3), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-46°. In the seventh P site, P(7) is bonded to one O(16), one O(17), one O(28), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the eighth P site, P(8) is bonded to one O(10), one O(2), one O(21), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-47°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(1) and one P(8) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(8) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(4) and one P(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Co(4), and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Co(3) and one P(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one P(5), and one P(7) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one P(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Co(3) and one P(8) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one P(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mg(1), one Co(1), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Mg(1), one Co(1), and one P(7) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Co(2) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one P(3) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one P(3) and one P(8) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Co(4) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(2) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Mg(1), one Co(1), and one P(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one Co(1), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(5) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(7) atom.

MgCo4(P2O7)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(14), one O(17), one O(25), one O(26), one O(6), and one O(8) atom. The Mg(1)-O(14) bond length is 2.03 Å. The Mg(1)-O(17) bond length is 2.35 Å. The Mg(1)-O(25) bond length is 1.98 Å. The Mg(1)-O(26) bond length is 2.70 Å. The Mg(1)-O(6) bond length is 2.08 Å. The Mg(1)-O(8) bond length is 2.22 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(14), one O(17), one O(2), one O(25), one O(26), and one O(3) atom to form distorted CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The Co(1)-O(14) bond length is 2.11 Å. The Co(1)-O(17) bond length is 1.99 Å. The Co(1)-O(2) bond length is 1.94 Å. The Co(1)-O(25) bond length is 2.31 Å. The Co(1)-O(26) bond length is 1.94 Å. The Co(1)-O(3) bond length is 1.88 Å. In the second Co site, Co(2) is bonded to one O(1), one O(18), one O(24), one O(27), one O(28), and one O(4) atom to form CoO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The Co(2)-O(1) bond length is 1.91 Å. The Co(2)-O(18) bond length is 1.91 Å. The Co(2)-O(24) bond length is 2.04 Å. The Co(2)-O(27) bond length is 2.10 Å. The Co(2)-O(28) bond length is 2.09 Å. The Co(2)-O(4) bond length is 1.99 Å. In the third Co site, Co(3) is bonded to one O(10), one O(13), one O(16), one O(19), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The Co(3)-O(10) bond length is 2.09 Å. The Co(3)-O(13) bond length is 1.95 Å. The Co(3)-O(16) bond length is 2.23 Å. The Co(3)-O(19) bond length is 1.90 Å. The Co(3)-O(7) bond length is 1.94 Å. The Co(3)-O(9) bond length is 1.99 Å. In the fourth Co site, Co(4) is bonded to one O(11), one O(12), one O(20), one O(23), one O(5), and one O(6) atom to form CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Co(4)-O(11) bond length is 1.97 Å. The Co(4)-O(12) bond length is 2.28 Å. The Co(4)-O(20) bond length is 1.99 Å. The Co(4)-O(23) bond length is 1.88 Å. The Co(4)-O(5) bond length is 1.90 Å. The Co(4)-O(6) bond length is 2.37 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(13), one O(14), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-55°. The P(1)-O(12) bond length is 1.54 Å. The P(1)-O(13) bond length is 1.51 Å. The P(1)-O(14) bond length is 1.54 Å. The P(1)-O(22) bond length is 1.63 Å. In the second P site, P(2) is bonded to one O(15), one O(23), one O(24), and one O(25) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-60°. The P(2)-O(15) bond length is 1.62 Å. The P(2)-O(23) bond length is 1.55 Å. The P(2)-O(24) bond length is 1.50 Å. The P(2)-O(25) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(1), one O(19), one O(20), and one O(21) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-48°. The P(3)-O(1) bond length is 1.53 Å. The P(3)-O(19) bond length is 1.55 Å. The P(3)-O(20) bond length is 1.52 Å. The P(3)-O(21) bond length is 1.63 Å. In the fourth P site, P(4) is bonded to one O(18), one O(22), one O(26), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-52°. The P(4)-O(18) bond length is 1.52 Å. The P(4)-O(22) bond length is 1.60 Å. The P(4)-O(26) bond length is 1.56 Å. The P(4)-O(6) bond length is 1.54 Å. In the fifth P site, P(5) is bonded to one O(27), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-41°. The P(5)-O(27) bond length is 1.51 Å. The P(5)-O(5) bond length is 1.53 Å. The P(5)-O(7) bond length is 1.53 Å. The P(5)-O(8) bond length is 1.68 Å. In the sixth P site, P(6) is bonded to one O(11), one O(15), one O(3), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-46°. The P(6)-O(11) bond length is 1.53 Å. The P(6)-O(15) bond length is 1.62 Å. The P(6)-O(3) bond length is 1.55 Å. The P(6)-O(9) bond length is 1.51 Å. In the seventh P site, P(7) is bonded to one O(16), one O(17), one O(28), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. The P(7)-O(16) bond length is 1.53 Å. The P(7)-O(17) bond length is 1.54 Å. The P(7)-O(28) bond length is 1.51 Å. The P(7)-O(8) bond length is 1.69 Å. In the eighth P site, P(8) is bonded to one O(10), one O(2), one O(21), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-47°. The P(8)-O(10) bond length is 1.52 Å. The P(8)-O(2) bond length is 1.52 Å. The P(8)-O(21) bond length is 1.62 Å. The P(8)-O(4) bond length is 1.54 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(1) and one P(8) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(8) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(4) and one P(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Co(4), and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Co(3) and one P(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one P(5), and one P(7) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one P(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Co(3) and one P(8) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one P(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mg(1), one Co(1), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Mg(1), one Co(1), and one P(7) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Co(2) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one P(3) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one P(3) and one P(8) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Co(4) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(2) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Mg(1), one Co(1), and one P(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one Co(1), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(5) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(7) atom.

[CIF] data_MgCo4(P2O7)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.038 _cell_length_b 8.221 _cell_length_c 9.568 _cell_angle_alpha 89.628 _cell_angle_beta 108.764 _cell_angle_gamma 89.799 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCo4(P2O7)4 _chemical_formula_sum 'Mg1 Co4 P8 O28' _cell_volume 524.175 _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 0.308 0.804 0.889 1.0 Co Co1 1 0.753 0.789 0.015 1.0 Co Co2 1 0.717 0.729 0.502 1.0 Co Co3 1 0.289 0.272 0.488 1.0 Co Co4 1 0.278 0.239 1.000 1.0 P P5 1 0.550 0.100 0.787 1.0 P P6 1 0.458 0.928 0.205 1.0 P P7 1 0.528 0.429 0.293 1.0 P P8 1 0.929 0.957 0.787 1.0 P P9 1 0.070 0.461 0.699 1.0 P P10 1 0.067 0.047 0.205 1.0 P P11 1 0.472 0.593 0.718 1.0 P P12 1 0.924 0.537 0.292 1.0 O O13 1 0.527 0.595 0.364 1.0 O O14 1 0.883 0.605 0.137 1.0 O O15 1 0.866 0.954 0.151 1.0 O O16 1 0.912 0.675 0.397 1.0 O O17 1 0.120 0.385 0.854 1.0 O O18 1 0.146 0.019 0.838 1.0 O O19 1 0.104 0.337 0.591 1.0 O O20 1 0.233 0.615 0.716 1.0 O O21 1 0.108 0.109 0.361 1.0 O O22 1 0.128 0.454 0.344 1.0 O O23 1 0.075 0.178 0.093 1.0 O O24 1 0.511 0.240 0.880 1.0 O O25 1 0.420 0.099 0.626 1.0 O O26 1 0.537 0.937 0.864 1.0 O O27 1 0.231 0.907 0.208 1.0 O O28 1 0.494 0.420 0.668 1.0 O O29 1 0.570 0.628 0.883 1.0 O O30 1 0.869 0.893 0.630 1.0 O O31 1 0.486 0.292 0.391 1.0 O O32 1 0.391 0.423 0.134 1.0 O O33 1 0.758 0.401 0.292 1.0 O O34 1 0.785 0.105 0.795 1.0 O O35 1 0.460 0.095 0.128 1.0 O O36 1 0.603 0.918 0.359 1.0 O O37 1 0.480 0.792 0.099 1.0 O O38 1 0.929 0.816 0.897 1.0 O O39 1 0.867 0.544 0.648 1.0 O O40 1 0.506 0.721 0.614 1.0 [/CIF]

SrMg6Sn

Amm2

orthorhombic

SrMg6Sn crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Sn(1) atoms to form SrMg10Sn2 cuboctahedra that share corners with four equivalent Mg(4)Sr2Mg10 cuboctahedra, corners with six equivalent Sr(1)Mg10Sn2 cuboctahedra, edges with two equivalent Mg(4)Sr2Mg10 cuboctahedra, faces with two equivalent Sr(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Sr2Mg10 cuboctahedra, and faces with six equivalent Mg(2)Mg10Sn2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Sr(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one Sn(1) atom. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Sn(1) atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(4)Sr2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Sr2Mg10 cuboctahedra, and faces with six equivalent Sr(1)Mg10Sn2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Sr(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Sn(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Sr(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent Sr(1)Mg10Sn2 cuboctahedra, corners with six equivalent Mg(4)Sr2Mg10 cuboctahedra, edges with two equivalent Sr(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Sr(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Sn2 cuboctahedra, and faces with two equivalent Mg(4)Sr2Mg10 cuboctahedra. Sn(1) is bonded in a 10-coordinate geometry to two equivalent Sr(1), two equivalent Mg(1), two equivalent Mg(2), and four equivalent Mg(3) atoms.

SrMg6Sn crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Sn(1) atoms to form SrMg10Sn2 cuboctahedra that share corners with four equivalent Mg(4)Sr2Mg10 cuboctahedra, corners with six equivalent Sr(1)Mg10Sn2 cuboctahedra, edges with two equivalent Mg(4)Sr2Mg10 cuboctahedra, faces with two equivalent Sr(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Sr2Mg10 cuboctahedra, and faces with six equivalent Mg(2)Mg10Sn2 cuboctahedra. Both Sr(1)-Mg(4) bond lengths are 3.44 Å. All Sr(1)-Mg(1) bond lengths are 3.38 Å. There are two shorter (3.39 Å) and two longer (3.41 Å) Sr(1)-Mg(3) bond lengths. Both Sr(1)-Sn(1) bond lengths are 3.29 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Sr(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one Sn(1) atom. There is one shorter (3.40 Å) and one longer (3.41 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.18 Å. Both Mg(1)-Mg(4) bond lengths are 3.20 Å. The Mg(1)-Sn(1) bond length is 3.18 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Sn(1) atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(4)Sr2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Sr2Mg10 cuboctahedra, and faces with six equivalent Sr(1)Mg10Sn2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.29 Å. All Mg(2)-Mg(3) bond lengths are 3.29 Å. Both Mg(2)-Sn(1) bond lengths are 3.44 Å. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Sr(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Sn(1) atoms. There is one shorter (3.41 Å) and one longer (3.48 Å) Mg(3)-Mg(3) bond length. There is one shorter (3.30 Å) and one longer (3.50 Å) Mg(3)-Mg(4) bond length. Both Mg(3)-Sn(1) bond lengths are 3.24 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Sr(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent Sr(1)Mg10Sn2 cuboctahedra, corners with six equivalent Mg(4)Sr2Mg10 cuboctahedra, edges with two equivalent Sr(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Sr(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Sn2 cuboctahedra, and faces with two equivalent Mg(4)Sr2Mg10 cuboctahedra. Sn(1) is bonded in a 10-coordinate geometry to two equivalent Sr(1), two equivalent Mg(1), two equivalent Mg(2), and four equivalent Mg(3) atoms.

[CIF] data_SrMg6Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.204 _cell_length_b 6.801 _cell_length_c 6.801 _cell_angle_alpha 119.176 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMg6Sn _chemical_formula_sum 'Sr1 Mg6 Sn1' _cell_volume 210.182 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.694 0.847 1.0 Mg Mg1 1 0.000 0.153 0.306 1.0 Mg Mg2 1 0.000 0.667 0.333 1.0 Mg Mg3 1 0.500 0.832 0.673 1.0 Mg Mg4 1 0.500 0.327 0.168 1.0 Mg Mg5 1 0.500 0.839 0.161 1.0 Sn Sn6 1 0.000 0.158 0.842 1.0 Sr Sr7 1 0.500 0.329 0.671 1.0 [/CIF]

(Mo4NH2O13)2N2

P-1

triclinic

(Mo4NH2O13)2N2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia atoms and one Mo4NH2O13 cluster. In the Mo4NH2O13 cluster, there are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(7), and one O(9) atom. In the second Mo site, Mo(2) is bonded to one O(2), one O(5), one O(7), one O(8), and two equivalent O(10) atoms to form distorted edge-sharing MoO6 octahedra. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(9) atom. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(13), one O(2), one O(5), and one O(6) atom. N(1) is bonded in a single-bond geometry to one O(6) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(12) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2), one Mo(3), and one Mo(4) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Mo(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Mo(3) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mo(2), one Mo(3), and one Mo(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mo(4) and one N(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mo(2) and one H(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), and two equivalent Mo(2) atoms. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Mo(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mo(1) and one H(1) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(4) atom.

(Mo4NH2O13)2N2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia atoms and one Mo4NH2O13 cluster. In the Mo4NH2O13 cluster, there are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(7), and one O(9) atom. The Mo(1)-O(1) bond length is 1.69 Å. The Mo(1)-O(10) bond length is 2.76 Å. The Mo(1)-O(12) bond length is 1.92 Å. The Mo(1)-O(13) bond length is 1.87 Å. The Mo(1)-O(7) bond length is 2.11 Å. The Mo(1)-O(9) bond length is 1.95 Å. In the second Mo site, Mo(2) is bonded to one O(2), one O(5), one O(7), one O(8), and two equivalent O(10) atoms to form distorted edge-sharing MoO6 octahedra. The Mo(2)-O(2) bond length is 2.00 Å. The Mo(2)-O(5) bond length is 2.14 Å. The Mo(2)-O(7) bond length is 1.81 Å. The Mo(2)-O(8) bond length is 1.93 Å. There is one shorter (2.07 Å) and one longer (2.26 Å) Mo(2)-O(10) bond length. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(9) atom. The Mo(3)-O(10) bond length is 2.38 Å. The Mo(3)-O(2) bond length is 2.52 Å. The Mo(3)-O(3) bond length is 1.72 Å. The Mo(3)-O(4) bond length is 1.72 Å. The Mo(3)-O(5) bond length is 2.08 Å. The Mo(3)-O(9) bond length is 1.97 Å. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(13), one O(2), one O(5), and one O(6) atom. The Mo(4)-O(10) bond length is 2.52 Å. The Mo(4)-O(11) bond length is 1.70 Å. The Mo(4)-O(13) bond length is 2.00 Å. The Mo(4)-O(2) bond length is 1.99 Å. The Mo(4)-O(5) bond length is 2.02 Å. The Mo(4)-O(6) bond length is 2.41 Å. N(1) is bonded in a single-bond geometry to one O(6) atom. The N(1)-O(6) bond length is 1.17 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(12) atom. The H(1)-O(12) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. The H(2)-O(8) bond length is 0.98 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2), one Mo(3), and one Mo(4) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Mo(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Mo(3) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mo(2), one Mo(3), and one Mo(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mo(4) and one N(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mo(2) and one H(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), and two equivalent Mo(2) atoms. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Mo(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mo(1) and one H(1) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(4) atom.

[CIF] data_Mo4H2N2O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.195 _cell_length_b 9.794 _cell_length_c 9.844 _cell_angle_alpha 65.564 _cell_angle_beta 71.152 _cell_angle_gamma 78.028 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo4H2N2O13 _chemical_formula_sum 'Mo8 H4 N4 O26' _cell_volume 678.227 _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 Mo Mo0 1 0.774 0.718 0.393 1.0 Mo Mo1 1 0.226 0.282 0.607 1.0 Mo Mo2 1 0.844 0.912 0.993 1.0 Mo Mo3 1 0.156 0.088 0.007 1.0 Mo Mo4 1 0.184 0.707 0.155 1.0 Mo Mo5 1 0.816 0.293 0.845 1.0 Mo Mo6 1 0.251 0.888 0.780 1.0 Mo Mo7 1 0.749 0.112 0.220 1.0 H H8 1 0.057 0.401 0.403 1.0 H H9 1 0.943 0.599 0.597 1.0 H H10 1 0.747 0.811 0.836 1.0 H H11 1 0.253 0.189 0.164 1.0 N N12 1 0.180 0.892 0.469 1.0 N N13 1 0.820 0.108 0.531 1.0 N N14 1 0.636 0.532 0.168 1.0 N N15 1 0.364 0.468 0.832 1.0 O O16 1 0.381 0.404 0.504 1.0 O O17 1 0.619 0.596 0.496 1.0 O O18 1 0.051 0.777 0.935 1.0 O O19 1 0.949 0.223 0.065 1.0 O O20 1 0.279 0.712 0.285 1.0 O O21 1 0.721 0.288 0.715 1.0 O O22 1 0.297 0.563 0.098 1.0 O O23 1 0.703 0.437 0.902 1.0 O O24 1 0.296 0.892 0.969 1.0 O O25 1 0.704 0.108 0.031 1.0 O O26 1 0.115 0.894 0.594 1.0 O O27 1 0.885 0.106 0.406 1.0 O O28 1 0.722 0.787 0.176 1.0 O O29 1 0.278 0.213 0.824 1.0 O O30 1 0.730 0.905 0.852 1.0 O O31 1 0.270 0.095 0.148 1.0 O O32 1 0.972 0.611 0.295 1.0 O O33 1 0.028 0.389 0.705 1.0 O O34 1 0.013 0.076 0.851 1.0 O O35 1 0.987 0.924 0.149 1.0 O O36 1 0.422 0.773 0.725 1.0 O O37 1 0.578 0.227 0.275 1.0 O O38 1 0.109 0.302 0.459 1.0 O O39 1 0.891 0.698 0.541 1.0 O O40 1 0.675 0.912 0.378 1.0 O O41 1 0.325 0.088 0.622 1.0 [/CIF]

ReO2Cl3CN2S

Pca2_1

orthorhombic

ReO2Cl3CN2S is Indium-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiourea molecules and four ReO2Cl3 clusters. In each ReO2Cl3 cluster, Re(1) is bonded in a distorted trigonal bipyramidal geometry to one O(1), one O(2), one Cl(1), one Cl(2), and one Cl(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Re(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Re(1) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Re(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Re(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Re(1) atom.

ReO2Cl3CN2S is Indium-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiourea molecules and four ReO2Cl3 clusters. In each ReO2Cl3 cluster, Re(1) is bonded in a distorted trigonal bipyramidal geometry to one O(1), one O(2), one Cl(1), one Cl(2), and one Cl(3) atom. The Re(1)-O(1) bond length is 1.72 Å. The Re(1)-O(2) bond length is 1.71 Å. The Re(1)-Cl(1) bond length is 2.32 Å. The Re(1)-Cl(2) bond length is 2.31 Å. The Re(1)-Cl(3) bond length is 2.31 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Re(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Re(1) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Re(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Re(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Re(1) atom.

[CIF] data_ReCSN2Cl3O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.985 _cell_length_b 11.601 _cell_length_c 13.044 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReCSN2Cl3O2 _chemical_formula_sum 'Re4 C4 S4 N8 Cl12 O8' _cell_volume 1208.268 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.823 0.666 0.259 1.0 Re Re1 1 0.177 0.334 0.759 1.0 Re Re2 1 0.823 0.834 0.759 1.0 Re Re3 1 0.177 0.166 0.259 1.0 C C4 1 0.659 0.435 0.016 1.0 C C5 1 0.341 0.565 0.516 1.0 C C6 1 0.659 0.065 0.516 1.0 C C7 1 0.341 0.935 0.016 1.0 S S8 1 0.487 0.515 0.063 1.0 S S9 1 0.513 0.485 0.563 1.0 S S10 1 0.487 0.985 0.563 1.0 S S11 1 0.513 0.015 0.063 1.0 N N12 1 0.700 0.465 0.923 1.0 N N13 1 0.300 0.535 0.423 1.0 N N14 1 0.700 0.035 0.423 1.0 N N15 1 0.300 0.965 0.923 1.0 N N16 1 0.714 0.360 0.082 1.0 N N17 1 0.286 0.640 0.582 1.0 N N18 1 0.714 0.140 0.582 1.0 N N19 1 0.286 0.860 0.082 1.0 Cl Cl20 1 0.001 0.780 0.356 1.0 Cl Cl21 1 0.999 0.220 0.856 1.0 Cl Cl22 1 0.001 0.720 0.856 1.0 Cl Cl23 1 0.999 0.280 0.356 1.0 Cl Cl24 1 0.616 0.774 0.336 1.0 Cl Cl25 1 0.384 0.226 0.836 1.0 Cl Cl26 1 0.616 0.726 0.836 1.0 Cl Cl27 1 0.384 0.274 0.336 1.0 Cl Cl28 1 0.070 0.586 0.198 1.0 Cl Cl29 1 0.930 0.414 0.698 1.0 Cl Cl30 1 0.070 0.914 0.698 1.0 Cl Cl31 1 0.930 0.086 0.198 1.0 O O32 1 0.743 0.536 0.300 1.0 O O33 1 0.257 0.464 0.800 1.0 O O34 1 0.743 0.964 0.800 1.0 O O35 1 0.257 0.036 0.300 1.0 O O36 1 0.753 0.697 0.138 1.0 O O37 1 0.247 0.303 0.638 1.0 O O38 1 0.753 0.803 0.638 1.0 O O39 1 0.247 0.197 0.138 1.0 [/CIF]

Na4FeO4

P-1

triclinic

Na4FeO4 crystallizes in the triclinic P-1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded to one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent Fe(1)O4 tetrahedra, an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Na(3)O5 trigonal bipyramids. In the fourth Na site, Na(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted FeO4 tetrahedra that share corners with three equivalent Na(3)O5 trigonal bipyramids and an edgeedge with one Na(3)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(4), and one Fe(1) atom. In the second O site, O(2) is bonded to one Na(4), two equivalent Na(1), two equivalent Na(3), and one Fe(1) atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedral tilt angles range from 19-23°. In the third O site, O(3) is bonded to one Na(1), one Na(3), one Na(4), two equivalent Na(2), and one Fe(1) atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedral tilt angles range from 19-23°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), two equivalent Na(3), and one Fe(1) atom.

Na4FeO4 crystallizes in the triclinic P-1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. The Na(1)-O(1) bond length is 2.50 Å. The Na(1)-O(3) bond length is 2.31 Å. The Na(1)-O(4) bond length is 2.41 Å. There is one shorter (2.36 Å) and one longer (2.43 Å) Na(1)-O(2) bond length. In the second Na site, Na(2) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. There is one shorter (2.28 Å) and one longer (2.33 Å) Na(2)-O(1) bond length. There is one shorter (2.31 Å) and one longer (2.35 Å) Na(2)-O(3) bond length. In the third Na site, Na(3) is bonded to one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent Fe(1)O4 tetrahedra, an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Na(3)O5 trigonal bipyramids. The Na(3)-O(3) bond length is 2.35 Å. There is one shorter (2.29 Å) and one longer (2.35 Å) Na(3)-O(2) bond length. There is one shorter (2.38 Å) and one longer (2.41 Å) Na(3)-O(4) bond length. In the fourth Na site, Na(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. The Na(4)-O(2) bond length is 2.30 Å. The Na(4)-O(3) bond length is 2.32 Å. The Na(4)-O(4) bond length is 2.31 Å. There is one shorter (2.38 Å) and one longer (2.78 Å) Na(4)-O(1) bond length. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted FeO4 tetrahedra that share corners with three equivalent Na(3)O5 trigonal bipyramids and an edgeedge with one Na(3)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 1.80 Å. The Fe(1)-O(2) bond length is 1.79 Å. The Fe(1)-O(3) bond length is 1.79 Å. The Fe(1)-O(4) bond length is 1.79 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(4), and one Fe(1) atom. In the second O site, O(2) is bonded to one Na(4), two equivalent Na(1), two equivalent Na(3), and one Fe(1) atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedral tilt angles range from 19-23°. In the third O site, O(3) is bonded to one Na(1), one Na(3), one Na(4), two equivalent Na(2), and one Fe(1) atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedral tilt angles range from 19-23°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), two equivalent Na(3), and one Fe(1) atom.

[CIF] data_Na4FeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.708 _cell_length_b 5.701 _cell_length_c 8.089 _cell_angle_alpha 88.465 _cell_angle_beta 107.388 _cell_angle_gamma 110.365 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4FeO4 _chemical_formula_sum 'Na8 Fe2 O8' _cell_volume 234.615 _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 0.406 0.210 0.368 1.0 Na Na1 1 0.594 0.790 0.632 1.0 Na Na2 1 0.796 0.740 0.017 1.0 Na Na3 1 0.204 0.260 0.983 1.0 Na Na4 1 0.954 0.723 0.432 1.0 Na Na5 1 0.046 0.277 0.568 1.0 Na Na6 1 0.754 0.231 0.166 1.0 Na Na7 1 0.246 0.769 0.834 1.0 Fe Fe8 1 0.589 0.280 0.748 1.0 Fe Fe9 1 0.411 0.720 0.252 1.0 O O10 1 0.243 0.899 0.110 1.0 O O11 1 0.757 0.101 0.890 1.0 O O12 1 0.690 0.971 0.383 1.0 O O13 1 0.310 0.029 0.617 1.0 O O14 1 0.430 0.475 0.798 1.0 O O15 1 0.570 0.525 0.202 1.0 O O16 1 0.168 0.495 0.329 1.0 O O17 1 0.832 0.505 0.671 1.0 [/CIF]

V3Sb(PO4)4

Pm

monoclinic

V3Sb(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(3)O6 pentagonal pyramids, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(4)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form distorted VO6 pentagonal pyramids that share corners with four equivalent Sb(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the third V site, V(3) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 pentagonal pyramids that share corners with four equivalent V(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-47°. Sb(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form SbO6 octahedra that share corners with four equivalent V(2)O6 pentagonal pyramids, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, a cornercorner with one V(2)O6 pentagonal pyramid, a cornercorner with one V(3)O6 pentagonal pyramid, and an edgeedge with one V(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 65°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, a cornercorner with one V(2)O6 pentagonal pyramid, a cornercorner with one V(3)O6 pentagonal pyramid, and an edgeedge with one V(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 58°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Sb(1)O6 octahedra, corners with two equivalent V(2)O6 pentagonal pyramids, and an edgeedge with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-48°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Sb(1)O6 octahedra, corners with two equivalent V(3)O6 pentagonal pyramids, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sb(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(2), one Sb(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(4) atom.

V3Sb(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(3)O6 pentagonal pyramids, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(4)O4 tetrahedra. The V(1)-O(3) bond length is 1.96 Å. The V(1)-O(7) bond length is 1.96 Å. Both V(1)-O(11) bond lengths are 2.11 Å. Both V(1)-O(5) bond lengths are 2.18 Å. In the second V site, V(2) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form distorted VO6 pentagonal pyramids that share corners with four equivalent Sb(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-56°. The V(2)-O(10) bond length is 2.00 Å. The V(2)-O(6) bond length is 2.00 Å. Both V(2)-O(2) bond lengths are 2.13 Å. Both V(2)-O(8) bond lengths are 2.10 Å. In the third V site, V(3) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 pentagonal pyramids that share corners with four equivalent V(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-47°. The V(3)-O(1) bond length is 2.03 Å. The V(3)-O(9) bond length is 1.96 Å. Both V(3)-O(11) bond lengths are 2.16 Å. Both V(3)-O(5) bond lengths are 2.12 Å. Sb(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form SbO6 octahedra that share corners with four equivalent V(2)O6 pentagonal pyramids, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one P(3)O4 tetrahedra. The Sb(1)-O(12) bond length is 2.23 Å. The Sb(1)-O(4) bond length is 2.15 Å. Both Sb(1)-O(2) bond lengths are 2.32 Å. Both Sb(1)-O(8) bond lengths are 2.36 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, a cornercorner with one V(2)O6 pentagonal pyramid, a cornercorner with one V(3)O6 pentagonal pyramid, and an edgeedge with one V(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 65°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(10) bond length is 1.53 Å. Both P(1)-O(2) bond lengths are 1.59 Å. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, a cornercorner with one V(2)O6 pentagonal pyramid, a cornercorner with one V(3)O6 pentagonal pyramid, and an edgeedge with one V(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 58°. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(9) bond length is 1.53 Å. Both P(2)-O(5) bond lengths are 1.59 Å. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Sb(1)O6 octahedra, corners with two equivalent V(2)O6 pentagonal pyramids, and an edgeedge with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-48°. The P(3)-O(4) bond length is 1.53 Å. The P(3)-O(7) bond length is 1.52 Å. Both P(3)-O(8) bond lengths are 1.58 Å. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Sb(1)O6 octahedra, corners with two equivalent V(3)O6 pentagonal pyramids, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. The P(4)-O(12) bond length is 1.51 Å. The P(4)-O(3) bond length is 1.53 Å. Both P(4)-O(11) bond lengths are 1.59 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sb(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(2), one Sb(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(4) atom.

[CIF] data_V3Sb(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.033 _cell_length_b 10.317 _cell_length_c 6.041 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 89.912 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Sb(PO4)4 _chemical_formula_sum 'V3 Sb1 P4 O16' _cell_volume 313.646 _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 0.472 0.228 0.750 1.0 V V1 1 0.533 0.779 0.250 1.0 V V2 1 0.977 0.266 0.250 1.0 Sb Sb3 1 0.026 0.723 0.750 1.0 P P4 1 0.110 0.597 0.250 1.0 P P5 1 0.415 0.100 0.250 1.0 P P6 1 0.570 0.913 0.750 1.0 P P7 1 0.905 0.387 0.750 1.0 O O8 1 0.120 0.450 0.250 1.0 O O9 1 0.276 0.662 0.054 1.0 O O10 1 0.276 0.662 0.446 1.0 O O11 1 0.205 0.367 0.750 1.0 O O12 1 0.269 0.894 0.750 1.0 O O13 1 0.267 0.172 0.052 1.0 O O14 1 0.267 0.172 0.448 1.0 O O15 1 0.360 0.954 0.250 1.0 O O16 1 0.638 0.057 0.750 1.0 O O17 1 0.706 0.842 0.548 1.0 O O18 1 0.706 0.842 0.952 1.0 O O19 1 0.713 0.126 0.250 1.0 O O20 1 0.825 0.648 0.250 1.0 O O21 1 0.766 0.314 0.550 1.0 O O22 1 0.766 0.314 0.950 1.0 O O23 1 0.830 0.529 0.750 1.0 [/CIF]

UZrS2

R-3m

trigonal

UZrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. U(1) is bonded to six equivalent S(1) atoms to form US6 octahedra that share corners with six equivalent Zr(1)S6 octahedra, edges with six equivalent U(1)S6 octahedra, and edges with six equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 4°. Zr(1) is bonded to six equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent U(1)S6 octahedra, edges with six equivalent U(1)S6 octahedra, and edges with six equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 4°. S(1) is bonded to three equivalent U(1) and three equivalent Zr(1) atoms to form a mixture of edge and corner-sharing SZr3U3 octahedra. The corner-sharing octahedra are not tilted.

UZrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. U(1) is bonded to six equivalent S(1) atoms to form US6 octahedra that share corners with six equivalent Zr(1)S6 octahedra, edges with six equivalent U(1)S6 octahedra, and edges with six equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 4°. All U(1)-S(1) bond lengths are 2.77 Å. Zr(1) is bonded to six equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent U(1)S6 octahedra, edges with six equivalent U(1)S6 octahedra, and edges with six equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr(1)-S(1) bond lengths are 2.62 Å. S(1) is bonded to three equivalent U(1) and three equivalent Zr(1) atoms to form a mixture of edge and corner-sharing SZr3U3 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_ZrUS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.723 _cell_length_b 6.723 _cell_length_c 6.723 _cell_angle_alpha 32.521 _cell_angle_beta 32.521 _cell_angle_gamma 32.521 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrUS2 _chemical_formula_sum 'Zr1 U1 S2' _cell_volume 78.109 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.500 0.500 0.500 1.0 U U1 1 0.000 0.000 0.000 1.0 S S2 1 0.244 0.244 0.244 1.0 S S3 1 0.756 0.756 0.756 1.0 [/CIF]

LiCeCPO7

P2_1

monoclinic

LiCeCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. Ce(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 CeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Ce(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Ce(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ce(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ce(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 Ce(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ce(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ce(1) and one P(1) atom.

LiCeCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. The Li(1)-O(1) bond length is 1.86 Å. The Li(1)-O(2) bond length is 2.40 Å. The Li(1)-O(3) bond length is 2.12 Å. The Li(1)-O(5) bond length is 2.40 Å. Ce(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 CeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Ce(1)-O(2) bond length is 2.29 Å. The Ce(1)-O(3) bond length is 2.30 Å. The Ce(1)-O(4) bond length is 2.22 Å. The Ce(1)-O(5) bond length is 2.32 Å. The Ce(1)-O(6) bond length is 2.32 Å. The Ce(1)-O(7) bond length is 2.27 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 1.23 Å. The C(1)-O(2) bond length is 1.33 Å. The C(1)-O(3) bond length is 1.34 Å. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Ce(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.56 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Ce(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ce(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ce(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 Ce(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ce(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ce(1) and one P(1) atom.

[CIF] data_LiCePCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.000 _cell_length_b 5.227 _cell_length_c 9.140 _cell_angle_alpha 86.562 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCePCO7 _chemical_formula_sum 'Li2 Ce2 P2 C2 O14' _cell_volume 333.810 _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 0.505 0.760 0.803 1.0 Li Li1 1 0.005 0.240 0.197 1.0 Ce Ce2 1 0.239 0.220 0.657 1.0 Ce Ce3 1 0.739 0.780 0.343 1.0 P P4 1 0.741 0.278 0.580 1.0 P P5 1 0.241 0.722 0.420 1.0 C C6 1 0.265 0.274 0.951 1.0 C C7 1 0.765 0.726 0.049 1.0 O O8 1 0.717 0.695 0.922 1.0 O O9 1 0.271 0.047 0.892 1.0 O O10 1 0.304 0.465 0.852 1.0 O O11 1 0.922 0.212 0.670 1.0 O O12 1 0.564 0.144 0.652 1.0 O O13 1 0.265 0.807 0.581 1.0 O O14 1 0.710 0.573 0.567 1.0 O O15 1 0.210 0.427 0.433 1.0 O O16 1 0.765 0.193 0.419 1.0 O O17 1 0.064 0.856 0.348 1.0 O O18 1 0.422 0.788 0.330 1.0 O O19 1 0.804 0.535 0.148 1.0 O O20 1 0.771 0.953 0.108 1.0 O O21 1 0.217 0.305 0.078 1.0 [/CIF]

SrGe7N10

Pc

monoclinic

SrGe7N10 crystallizes in the monoclinic Pc space group. Sr(1) is bonded in a 5-coordinate geometry to one N(2), one N(4), one N(7), and two equivalent N(1) atoms. There are seven inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one N(1), one N(2), one N(3), and one N(6) atom to form a mixture of corner and edge-sharing GeN4 tetrahedra. In the second Ge site, Ge(2) is bonded to one N(2), one N(3), one N(4), and one N(6) atom to form a mixture of corner and edge-sharing GeN4 tetrahedra. In the third Ge site, Ge(3) is bonded to one N(4), one N(5), one N(7), and one N(8) atom to form corner-sharing GeN4 tetrahedra. In the fourth Ge site, Ge(4) is bonded to one N(10), one N(2), one N(7), and one N(9) atom to form corner-sharing GeN4 tetrahedra. In the fifth Ge site, Ge(5) is bonded to one N(1), one N(7), one N(8), and one N(9) atom to form corner-sharing GeN4 tetrahedra. In the sixth Ge site, Ge(6) is bonded to one N(10), one N(3), one N(5), and one N(8) atom to form corner-sharing GeN4 tetrahedra. In the seventh Ge site, Ge(7) is bonded to one N(10), one N(5), one N(6), and one N(9) atom to form corner-sharing GeN4 tetrahedra. There are ten inequivalent N sites. In the first N site, N(9) is bonded in a trigonal non-coplanar geometry to one Ge(4), one Ge(5), and one Ge(7) atom. In the second N site, N(10) is bonded in a trigonal planar geometry to one Ge(4), one Ge(6), and one Ge(7) atom. In the third N site, N(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ge(1), and one Ge(5) atom. In the fourth N site, N(2) is bonded in a 4-coordinate geometry to one Sr(1), one Ge(1), one Ge(2), and one Ge(4) atom. In the fifth N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Ge(1), one Ge(2), and one Ge(6) atom. In the sixth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Sr(1), one Ge(2), and one Ge(3) atom. In the seventh N site, N(5) is bonded in a trigonal planar geometry to one Ge(3), one Ge(6), and one Ge(7) atom. In the eighth N site, N(6) is bonded in a trigonal planar geometry to one Ge(1), one Ge(2), and one Ge(7) atom. In the ninth N site, N(7) is bonded in a distorted trigonal pyramidal geometry to one Sr(1), one Ge(3), one Ge(4), and one Ge(5) atom. In the tenth N site, N(8) is bonded in a trigonal planar geometry to one Ge(3), one Ge(5), and one Ge(6) atom.

SrGe7N10 crystallizes in the monoclinic Pc space group. Sr(1) is bonded in a 5-coordinate geometry to one N(2), one N(4), one N(7), and two equivalent N(1) atoms. The Sr(1)-N(2) bond length is 2.78 Å. The Sr(1)-N(4) bond length is 2.56 Å. The Sr(1)-N(7) bond length is 2.85 Å. There is one shorter (2.85 Å) and one longer (3.01 Å) Sr(1)-N(1) bond length. There are seven inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one N(1), one N(2), one N(3), and one N(6) atom to form a mixture of corner and edge-sharing GeN4 tetrahedra. The Ge(1)-N(1) bond length is 1.80 Å. The Ge(1)-N(2) bond length is 1.89 Å. The Ge(1)-N(3) bond length is 1.91 Å. The Ge(1)-N(6) bond length is 1.86 Å. In the second Ge site, Ge(2) is bonded to one N(2), one N(3), one N(4), and one N(6) atom to form a mixture of corner and edge-sharing GeN4 tetrahedra. The Ge(2)-N(2) bond length is 1.90 Å. The Ge(2)-N(3) bond length is 1.89 Å. The Ge(2)-N(4) bond length is 1.78 Å. The Ge(2)-N(6) bond length is 1.88 Å. In the third Ge site, Ge(3) is bonded to one N(4), one N(5), one N(7), and one N(8) atom to form corner-sharing GeN4 tetrahedra. The Ge(3)-N(4) bond length is 1.81 Å. The Ge(3)-N(5) bond length is 1.87 Å. The Ge(3)-N(7) bond length is 1.89 Å. The Ge(3)-N(8) bond length is 1.89 Å. In the fourth Ge site, Ge(4) is bonded to one N(10), one N(2), one N(7), and one N(9) atom to form corner-sharing GeN4 tetrahedra. The Ge(4)-N(10) bond length is 1.83 Å. The Ge(4)-N(2) bond length is 1.83 Å. The Ge(4)-N(7) bond length is 1.85 Å. The Ge(4)-N(9) bond length is 1.86 Å. In the fifth Ge site, Ge(5) is bonded to one N(1), one N(7), one N(8), and one N(9) atom to form corner-sharing GeN4 tetrahedra. The Ge(5)-N(1) bond length is 1.81 Å. The Ge(5)-N(7) bond length is 1.92 Å. The Ge(5)-N(8) bond length is 1.86 Å. The Ge(5)-N(9) bond length is 1.87 Å. In the sixth Ge site, Ge(6) is bonded to one N(10), one N(3), one N(5), and one N(8) atom to form corner-sharing GeN4 tetrahedra. The Ge(6)-N(10) bond length is 1.85 Å. The Ge(6)-N(3) bond length is 1.84 Å. The Ge(6)-N(5) bond length is 1.83 Å. The Ge(6)-N(8) bond length is 1.85 Å. In the seventh Ge site, Ge(7) is bonded to one N(10), one N(5), one N(6), and one N(9) atom to form corner-sharing GeN4 tetrahedra. The Ge(7)-N(10) bond length is 1.84 Å. The Ge(7)-N(5) bond length is 1.85 Å. The Ge(7)-N(6) bond length is 1.83 Å. The Ge(7)-N(9) bond length is 1.85 Å. There are ten inequivalent N sites. In the first N site, N(9) is bonded in a trigonal non-coplanar geometry to one Ge(4), one Ge(5), and one Ge(7) atom. In the second N site, N(10) is bonded in a trigonal planar geometry to one Ge(4), one Ge(6), and one Ge(7) atom. In the third N site, N(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ge(1), and one Ge(5) atom. In the fourth N site, N(2) is bonded in a 4-coordinate geometry to one Sr(1), one Ge(1), one Ge(2), and one Ge(4) atom. In the fifth N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Ge(1), one Ge(2), and one Ge(6) atom. In the sixth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Sr(1), one Ge(2), and one Ge(3) atom. In the seventh N site, N(5) is bonded in a trigonal planar geometry to one Ge(3), one Ge(6), and one Ge(7) atom. In the eighth N site, N(6) is bonded in a trigonal planar geometry to one Ge(1), one Ge(2), and one Ge(7) atom. In the ninth N site, N(7) is bonded in a distorted trigonal pyramidal geometry to one Sr(1), one Ge(3), one Ge(4), and one Ge(5) atom. In the tenth N site, N(8) is bonded in a trigonal planar geometry to one Ge(3), one Ge(5), and one Ge(6) atom.

[CIF] data_SrGe7N10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.265 _cell_length_b 7.167 _cell_length_c 10.242 _cell_angle_alpha 90.000 _cell_angle_beta 105.471 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGe7N10 _chemical_formula_sum 'Sr2 Ge14 N20' _cell_volume 513.894 _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 0.915 0.024 0.635 1.0 Sr Sr1 1 0.915 0.976 0.135 1.0 Ge Ge2 1 0.545 0.971 0.827 1.0 Ge Ge3 1 0.545 0.029 0.327 1.0 Ge Ge4 1 0.349 0.028 0.018 1.0 Ge Ge5 1 0.349 0.972 0.518 1.0 Ge Ge6 1 0.112 0.393 0.075 1.0 Ge Ge7 1 0.112 0.607 0.575 1.0 Ge Ge8 1 0.666 0.365 0.993 1.0 Ge Ge9 1 0.666 0.635 0.493 1.0 Ge Ge10 1 0.851 0.627 0.813 1.0 Ge Ge11 1 0.851 0.373 0.313 1.0 Ge Ge12 1 0.297 0.622 0.884 1.0 Ge Ge13 1 0.297 0.378 0.384 1.0 Ge Ge14 1 0.486 0.370 0.689 1.0 Ge Ge15 1 0.486 0.630 0.189 1.0 N N16 1 0.773 0.860 0.842 1.0 N N17 1 0.773 0.140 0.342 1.0 N N18 1 0.573 0.127 0.980 1.0 N N19 1 0.573 0.873 0.480 1.0 N N20 1 0.318 0.875 0.862 1.0 N N21 1 0.318 0.125 0.362 1.0 N N22 1 0.142 0.154 0.027 1.0 N N23 1 0.142 0.846 0.527 1.0 N N24 1 0.284 0.498 0.725 1.0 N N25 1 0.284 0.502 0.225 1.0 N N26 1 0.459 0.116 0.672 1.0 N N27 1 0.459 0.884 0.172 1.0 N N28 1 0.887 0.372 0.134 1.0 N N29 1 0.887 0.628 0.634 1.0 N N30 1 0.080 0.584 0.944 1.0 N N31 1 0.080 0.416 0.444 1.0 N N32 1 0.708 0.415 0.825 1.0 N N33 1 0.708 0.585 0.325 1.0 N N34 1 0.498 0.539 0.024 1.0 N N35 1 0.498 0.461 0.524 1.0 [/CIF]

ZrNbV

Amm2

orthorhombic

ZrNbV is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Nb(1), four equivalent Nb(2), one V(3), two equivalent V(1), and two equivalent V(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Nb(2); three equivalent Nb(1); one V(1); two equivalent V(3); and four equivalent V(2) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Nb(2), three equivalent Nb(1), one V(1), two equivalent V(3), and four equivalent V(2) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Nb(1); four equivalent Nb(2); one V(3); two equivalent V(1); and two equivalent V(2) atoms. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Nb(2), three equivalent Nb(1), one V(1), two equivalent V(3), and four equivalent V(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three Zr(1,1); three equivalent Zr(2); two equivalent Nb(2); one V(1); one V(3); and two equivalent V(2) atoms to form NbZr6Nb2V4 cuboctahedra that share corners with two equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with two equivalent V(1)Zr6Nb6 cuboctahedra, corners with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, corners with four equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra, faces with two equivalent Nb(1)Zr6Nb2V4 cuboctahedra, faces with three equivalent V(3)Zr6Nb2V4 cuboctahedra, faces with three equivalent V(1)Zr6Nb6 cuboctahedra, faces with six equivalent Nb(2)Zr6Nb4V2 cuboctahedra, and faces with six equivalent V(2)Zr6Nb2V4 cuboctahedra. In the second Nb site, Nb(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Nb(1); two equivalent Nb(2); and two equivalent V(1) atoms to form NbZr6Nb4V2 cuboctahedra that share corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, corners with four equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with six equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with two equivalent Nb(2)Zr6Nb4V2 cuboctahedra, edges with four equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with two equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with two equivalent V(3)Zr6Nb2V4 cuboctahedra, faces with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with four equivalent V(1)Zr6Nb6 cuboctahedra, and faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to two Zr(2,2); four equivalent Zr(1); two equivalent Nb(1); and four equivalent Nb(2) atoms to form VZr6Nb6 cuboctahedra that share corners with two equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(1)Zr6Nb6 cuboctahedra, corners with eight equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with two equivalent V(1)Zr6Nb6 cuboctahedra, edges with four equivalent V(3)Zr6Nb2V4 cuboctahedra, faces with four equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra, and faces with eight equivalent Nb(2)Zr6Nb4V2 cuboctahedra. In the second V site, V(2) is bonded to two Zr(1,1); four Zr(2,2,2); two equivalent Nb(1); two equivalent V(2); and two equivalent V(3) atoms to form distorted VZr6Nb2V4 cuboctahedra that share corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(2)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(1)Zr6Nb6 cuboctahedra, corners with six equivalent Nb(2)Zr6Nb4V2 cuboctahedra, edges with two equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with two equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with two equivalent V(1)Zr6Nb6 cuboctahedra, faces with four equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with four equivalent V(3)Zr6Nb2V4 cuboctahedra, and faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra. In the third V site, V(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Nb(1); and four equivalent V(2) atoms to form VZr6Nb2V4 cuboctahedra that share corners with two equivalent V(1)Zr6Nb6 cuboctahedra, corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with eight equivalent Nb(2)Zr6Nb4V2 cuboctahedra, edges with two equivalent V(3)Zr6Nb2V4 cuboctahedra, edges with four equivalent V(1)Zr6Nb6 cuboctahedra, faces with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra, and faces with eight equivalent V(2)Zr6Nb2V4 cuboctahedra.

ZrNbV is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Nb(1), four equivalent Nb(2), one V(3), two equivalent V(1), and two equivalent V(2) atoms. The Zr(1)-Zr(1) bond length is 3.35 Å. There is one shorter (3.31 Å) and two longer (3.33 Å) Zr(1)-Zr(2) bond lengths. All Zr(1)-Nb(1) bond lengths are 3.19 Å. There are two shorter (3.17 Å) and two longer (3.19 Å) Zr(1)-Nb(2) bond lengths. The Zr(1)-V(3) bond length is 3.05 Å. Both Zr(1)-V(1) bond lengths are 3.21 Å. Both Zr(1)-V(2) bond lengths are 3.05 Å. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Nb(2); three equivalent Nb(1); one V(1); two equivalent V(3); and four equivalent V(2) atoms. The Zr(2)-Zr(2) bond length is 3.12 Å. Both Zr(2)-Zr(1) bond lengths are 3.33 Å. Both Zr(2)-Nb(2) bond lengths are 3.18 Å. There is one shorter (3.12 Å) and two longer (3.20 Å) Zr(2)-Nb(1) bond lengths. The Zr(2)-V(1) bond length is 3.18 Å. Both Zr(2)-V(3) bond lengths are 3.15 Å. There are two shorter (3.12 Å) and two longer (3.13 Å) Zr(2)-V(2) bond lengths. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Nb(2), three equivalent Nb(1), one V(1), two equivalent V(3), and four equivalent V(2) atoms. There is one shorter (3.31 Å) and two longer (3.33 Å) Zr(2)-Zr(1) bond lengths. Both Zr(2)-Nb(2) bond lengths are 3.18 Å. There is one shorter (3.12 Å) and two longer (3.20 Å) Zr(2)-Nb(1) bond lengths. The Zr(2)-V(1) bond length is 3.18 Å. Both Zr(2)-V(3) bond lengths are 3.15 Å. There are two shorter (3.12 Å) and two longer (3.13 Å) Zr(2)-V(2) bond lengths. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Nb(1); four equivalent Nb(2); one V(3); two equivalent V(1); and two equivalent V(2) atoms. Both Zr(1)-Zr(2) bond lengths are 3.33 Å. All Zr(1)-Nb(1) bond lengths are 3.19 Å. There are two shorter (3.17 Å) and two longer (3.19 Å) Zr(1)-Nb(2) bond lengths. The Zr(1)-V(3) bond length is 3.05 Å. Both Zr(1)-V(1) bond lengths are 3.21 Å. Both Zr(1)-V(2) bond lengths are 3.05 Å. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Nb(2), three equivalent Nb(1), one V(1), two equivalent V(3), and four equivalent V(2) atoms. The Zr(2)-Zr(2) bond length is 3.12 Å. Both Zr(2)-Nb(2) bond lengths are 3.18 Å. There is one shorter (3.12 Å) and two longer (3.20 Å) Zr(2)-Nb(1) bond lengths. The Zr(2)-V(1) bond length is 3.18 Å. Both Zr(2)-V(3) bond lengths are 3.15 Å. There are two shorter (3.12 Å) and two longer (3.13 Å) Zr(2)-V(2) bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three Zr(1,1); three equivalent Zr(2); two equivalent Nb(2); one V(1); one V(3); and two equivalent V(2) atoms to form NbZr6Nb2V4 cuboctahedra that share corners with two equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with two equivalent V(1)Zr6Nb6 cuboctahedra, corners with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, corners with four equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra, faces with two equivalent Nb(1)Zr6Nb2V4 cuboctahedra, faces with three equivalent V(3)Zr6Nb2V4 cuboctahedra, faces with three equivalent V(1)Zr6Nb6 cuboctahedra, faces with six equivalent Nb(2)Zr6Nb4V2 cuboctahedra, and faces with six equivalent V(2)Zr6Nb2V4 cuboctahedra. Both Nb(1)-Nb(2) bond lengths are 2.81 Å. The Nb(1)-V(1) bond length is 2.76 Å. The Nb(1)-V(3) bond length is 2.65 Å. Both Nb(1)-V(2) bond lengths are 2.65 Å. In the second Nb site, Nb(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Nb(1); two equivalent Nb(2); and two equivalent V(1) atoms to form NbZr6Nb4V2 cuboctahedra that share corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, corners with four equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with six equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with two equivalent Nb(2)Zr6Nb4V2 cuboctahedra, edges with four equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with two equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with two equivalent V(3)Zr6Nb2V4 cuboctahedra, faces with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with four equivalent V(1)Zr6Nb6 cuboctahedra, and faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra. There is one shorter (2.65 Å) and one longer (2.82 Å) Nb(2)-Nb(2) bond length. There is one shorter (2.63 Å) and one longer (2.77 Å) Nb(2)-V(1) bond length. There are three inequivalent V sites. In the first V site, V(1) is bonded to two Zr(2,2); four equivalent Zr(1); two equivalent Nb(1); and four equivalent Nb(2) atoms to form VZr6Nb6 cuboctahedra that share corners with two equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(1)Zr6Nb6 cuboctahedra, corners with eight equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with two equivalent V(1)Zr6Nb6 cuboctahedra, edges with four equivalent V(3)Zr6Nb2V4 cuboctahedra, faces with four equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra, and faces with eight equivalent Nb(2)Zr6Nb4V2 cuboctahedra. In the second V site, V(2) is bonded to two Zr(1,1); four Zr(2,2,2); two equivalent Nb(1); two equivalent V(2); and two equivalent V(3) atoms to form distorted VZr6Nb2V4 cuboctahedra that share corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(2)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(1)Zr6Nb6 cuboctahedra, corners with six equivalent Nb(2)Zr6Nb4V2 cuboctahedra, edges with two equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with two equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with two equivalent V(1)Zr6Nb6 cuboctahedra, faces with four equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with four equivalent V(3)Zr6Nb2V4 cuboctahedra, and faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra. There is one shorter (2.57 Å) and one longer (2.90 Å) V(2)-V(2) bond length. There is one shorter (2.54 Å) and one longer (2.87 Å) V(2)-V(3) bond length. In the third V site, V(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Nb(1); and four equivalent V(2) atoms to form VZr6Nb2V4 cuboctahedra that share corners with two equivalent V(1)Zr6Nb6 cuboctahedra, corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with eight equivalent Nb(2)Zr6Nb4V2 cuboctahedra, edges with two equivalent V(3)Zr6Nb2V4 cuboctahedra, edges with four equivalent V(1)Zr6Nb6 cuboctahedra, faces with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra, and faces with eight equivalent V(2)Zr6Nb2V4 cuboctahedra.

[CIF] data_ZrNbV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.409 _cell_length_b 5.408 _cell_length_c 8.696 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 60.765 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbV _chemical_formula_sum 'Zr4 Nb4 V4' _cell_volume 221.941 _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 0.333 0.557 1.0 Zr Zr1 1 0.667 0.667 0.430 1.0 Zr Zr2 1 0.667 0.667 0.070 1.0 Zr Zr3 1 0.333 0.333 0.943 1.0 Nb Nb4 1 0.998 0.998 0.487 1.0 Nb Nb5 1 0.998 0.998 0.013 1.0 Nb Nb6 1 0.829 0.344 0.750 1.0 Nb Nb7 1 0.344 0.829 0.750 1.0 V V8 1 0.831 0.831 0.750 1.0 V V9 1 0.177 0.646 0.250 1.0 V V10 1 0.646 0.177 0.250 1.0 V V11 1 0.176 0.176 0.250 1.0 [/CIF]

Ti6Pt7Ga16

Fm-3m

cubic

Ti6Pt7Ga16 crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a distorted square co-planar geometry to four equivalent Ga(2) atoms. There are two inequivalent Pt sites. In the first Pt site, Pt(2) is bonded in a 8-coordinate geometry to four equivalent Ga(1) and four equivalent Ga(2) atoms. In the second Pt site, Pt(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(2) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Pt(2) atoms. In the second Ga site, Ga(1) is bonded to one Pt(1) and three equivalent Pt(2) atoms to form a mixture of distorted corner and edge-sharing GaPt4 tetrahedra.

Ti6Pt7Ga16 crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a distorted square co-planar geometry to four equivalent Ga(2) atoms. All Ti(1)-Ga(2) bond lengths are 2.71 Å. There are two inequivalent Pt sites. In the first Pt site, Pt(2) is bonded in a 8-coordinate geometry to four equivalent Ga(1) and four equivalent Ga(2) atoms. All Pt(2)-Ga(1) bond lengths are 2.70 Å. All Pt(2)-Ga(2) bond lengths are 2.54 Å. In the second Pt site, Pt(1) is bonded in a body-centered cubic geometry to eight equivalent Ga(1) atoms. All Pt(1)-Ga(1) bond lengths are 2.60 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(2) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Pt(2) atoms. In the second Ga site, Ga(1) is bonded to one Pt(1) and three equivalent Pt(2) atoms to form a mixture of distorted corner and edge-sharing GaPt4 tetrahedra.

[CIF] data_Ti6Ga16Pt7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.733 _cell_length_b 8.733 _cell_length_c 8.733 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6Ga16Pt7 _chemical_formula_sum 'Ti6 Ga16 Pt7' _cell_volume 471.027 _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 0.679 0.679 0.321 1.0 Ti Ti1 1 0.321 0.679 0.321 1.0 Ti Ti2 1 0.679 0.321 0.321 1.0 Ti Ti3 1 0.321 0.321 0.679 1.0 Ti Ti4 1 0.679 0.321 0.679 1.0 Ti Ti5 1 0.321 0.679 0.679 1.0 Ga Ga6 1 0.879 0.879 0.364 1.0 Ga Ga7 1 0.879 0.364 0.879 1.0 Ga Ga8 1 0.364 0.879 0.879 1.0 Ga Ga9 1 0.879 0.879 0.879 1.0 Ga Ga10 1 0.121 0.121 0.636 1.0 Ga Ga11 1 0.121 0.636 0.121 1.0 Ga Ga12 1 0.636 0.121 0.121 1.0 Ga Ga13 1 0.121 0.121 0.121 1.0 Ga Ga14 1 0.654 0.654 0.037 1.0 Ga Ga15 1 0.654 0.037 0.654 1.0 Ga Ga16 1 0.037 0.654 0.654 1.0 Ga Ga17 1 0.654 0.654 0.654 1.0 Ga Ga18 1 0.346 0.346 0.963 1.0 Ga Ga19 1 0.346 0.963 0.346 1.0 Ga Ga20 1 0.963 0.346 0.346 1.0 Ga Ga21 1 0.346 0.346 0.346 1.0 Pt Pt22 1 0.000 0.000 0.000 1.0 Pt Pt23 1 0.000 0.000 0.500 1.0 Pt Pt24 1 0.500 0.000 0.500 1.0 Pt Pt25 1 0.000 0.500 0.500 1.0 Pt Pt26 1 0.500 0.500 0.000 1.0 Pt Pt27 1 0.000 0.500 0.000 1.0 Pt Pt28 1 0.500 0.000 0.000 1.0 [/CIF]

Tl9GdTe6

I4/m

tetragonal

Tl9GdTe6 crystallizes in the tetragonal I4/m space group. Gd(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form GdTe6 octahedra that share corners with six equivalent Tl(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form TlTe6 octahedra that share corners with six equivalent Gd(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to three equivalent Te(2) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 1-coordinate geometry to one Gd(1) and one Tl(1) atom. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to one Gd(1), one Tl(1), and six equivalent Tl(2) atoms.

Tl9GdTe6 crystallizes in the tetragonal I4/m space group. Gd(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form GdTe6 octahedra that share corners with six equivalent Tl(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. Both Gd(1)-Te(1) bond lengths are 3.08 Å. All Gd(1)-Te(2) bond lengths are 3.15 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form TlTe6 octahedra that share corners with six equivalent Gd(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. Both Tl(1)-Te(1) bond lengths are 3.45 Å. All Tl(1)-Te(2) bond lengths are 3.47 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to three equivalent Te(2) atoms. There are a spread of Tl(2)-Te(2) bond distances ranging from 3.16-3.50 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 1-coordinate geometry to one Gd(1) and one Tl(1) atom. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to one Gd(1), one Tl(1), and six equivalent Tl(2) atoms.

[CIF] data_Gd(Tl3Te2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.858 _cell_length_b 8.858 _cell_length_c 9.050 _cell_angle_alpha 119.301 _cell_angle_beta 119.301 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd(Tl3Te2)3 _chemical_formula_sum 'Gd1 Tl9 Te6' _cell_volume 512.606 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.000 0.000 0.000 1.0 Tl Tl1 1 0.500 0.500 0.000 1.0 Tl Tl2 1 0.800 0.313 0.319 1.0 Tl Tl3 1 0.519 0.005 0.319 1.0 Tl Tl4 1 0.005 0.800 0.319 1.0 Tl Tl5 1 0.313 0.519 0.319 1.0 Tl Tl6 1 0.200 0.687 0.681 1.0 Tl Tl7 1 0.481 0.995 0.681 1.0 Tl Tl8 1 0.995 0.200 0.681 1.0 Tl Tl9 1 0.687 0.481 0.681 1.0 Te Te10 1 0.236 0.236 0.472 1.0 Te Te11 1 0.764 0.764 0.528 1.0 Te Te12 1 0.849 0.322 0.000 1.0 Te Te13 1 0.151 0.678 0.000 1.0 Te Te14 1 0.678 0.849 0.000 1.0 Te Te15 1 0.322 0.151 0.000 1.0 [/CIF]

NaAlO2

Pna2_1

orthorhombic

NaAlO2 crystallizes in the orthorhombic Pna2_1 space group. Na(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted NaO4 tetrahedra that share corners with four equivalent Na(1)O4 tetrahedra and corners with eight equivalent Al(1)O4 tetrahedra. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with four equivalent Al(1)O4 tetrahedra and corners with eight equivalent Na(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded to two equivalent Na(1) and two equivalent Al(1) atoms to form distorted corner-sharing ONa2Al2 trigonal pyramids.

NaAlO2 crystallizes in the orthorhombic Pna2_1 space group. Na(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted NaO4 tetrahedra that share corners with four equivalent Na(1)O4 tetrahedra and corners with eight equivalent Al(1)O4 tetrahedra. There is one shorter (2.32 Å) and one longer (2.35 Å) Na(1)-O(1) bond length. Both Na(1)-O(2) bond lengths are 2.30 Å. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with four equivalent Al(1)O4 tetrahedra and corners with eight equivalent Na(1)O4 tetrahedra. Both Al(1)-O(1) bond lengths are 1.77 Å. There is one shorter (1.75 Å) and one longer (1.76 Å) Al(1)-O(2) bond length. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded to two equivalent Na(1) and two equivalent Al(1) atoms to form distorted corner-sharing ONa2Al2 trigonal pyramids.

[CIF] data_NaAlO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.198 _cell_length_b 5.390 _cell_length_c 6.975 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAlO2 _chemical_formula_sum 'Na4 Al4 O8' _cell_volume 195.434 _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 0.485 0.431 0.122 1.0 Na Na1 1 0.985 0.069 0.622 1.0 Na Na2 1 0.985 0.569 0.878 1.0 Na Na3 1 0.485 0.931 0.378 1.0 Al Al4 1 0.000 0.562 0.374 1.0 Al Al5 1 0.500 0.438 0.626 1.0 Al Al6 1 0.500 0.938 0.874 1.0 Al Al7 1 0.000 0.062 0.126 1.0 O O8 1 0.928 0.877 0.328 1.0 O O9 1 0.428 0.123 0.672 1.0 O O10 1 0.428 0.623 0.828 1.0 O O11 1 0.928 0.377 0.172 1.0 O O12 1 0.332 0.534 0.421 1.0 O O13 1 0.332 0.034 0.079 1.0 O O14 1 0.832 0.966 0.921 1.0 O O15 1 0.832 0.466 0.579 1.0 [/CIF]

CaSiO3

I4/mcm

tetragonal

CaSiO3 crystallizes in the tetragonal I4/mcm space group. Ca(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. Si(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SiO6 octahedra that share corners with six equivalent Si(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Si(1) atoms to form a mixture of distorted corner and edge-sharing OCa4Si2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Si(1) atoms.

CaSiO3 crystallizes in the tetragonal I4/mcm space group. Ca(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.54 Å. There are four shorter (2.42 Å) and four longer (2.70 Å) Ca(1)-O(2) bond lengths. Si(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SiO6 octahedra that share corners with six equivalent Si(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-13°. Both Si(1)-O(1) bond lengths are 1.82 Å. All Si(1)-O(2) bond lengths are 1.81 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Si(1) atoms to form a mixture of distorted corner and edge-sharing OCa4Si2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Si(1) atoms.

[CIF] data_CaSiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.115 _cell_length_b 5.115 _cell_length_c 5.115 _cell_angle_alpha 120.473 _cell_angle_beta 120.473 _cell_angle_gamma 89.183 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSiO3 _chemical_formula_sum 'Ca2 Si2 O6' _cell_volume 93.952 _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 0.250 0.750 0.500 1.0 Ca Ca1 1 0.750 0.250 0.500 1.0 Si Si2 1 0.000 0.000 0.000 1.0 Si Si3 1 0.500 0.500 0.000 1.0 O O4 1 0.750 0.750 0.000 1.0 O O5 1 0.778 0.278 0.056 1.0 O O6 1 0.222 0.722 0.944 1.0 O O7 1 0.722 0.778 0.500 1.0 O O8 1 0.278 0.222 0.500 1.0 O O9 1 0.250 0.250 0.000 1.0 [/CIF]

TaInSe2

P-6m2

hexagonal

TaInSe2 crystallizes in the hexagonal P-6m2 space group. Ta(1) is bonded to six equivalent Se(1) atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. In(1) is bonded in a linear geometry to two equivalent Se(1) atoms. Se(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ta(1) and one In(1) atom.

TaInSe2 crystallizes in the hexagonal P-6m2 space group. Ta(1) is bonded to six equivalent Se(1) atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta(1)-Se(1) bond lengths are 2.59 Å. In(1) is bonded in a linear geometry to two equivalent Se(1) atoms. Both In(1)-Se(1) bond lengths are 3.02 Å. Se(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ta(1) and one In(1) atom.

[CIF] data_TaInSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.441 _cell_length_b 3.441 _cell_length_c 9.348 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaInSe2 _chemical_formula_sum 'Ta1 In1 Se2' _cell_volume 95.853 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.333 0.666 0.500 1.0 In In1 1 0.000 0.001 0.000 1.0 Se Se2 1 1.000 1.000 0.677 1.0 Se Se3 1 1.000 1.000 0.323 1.0 [/CIF]

NbCr3(AgS4)2

P2/m

monoclinic

NbCr3(AgS4)2 crystallizes in the monoclinic P2/m space group. Nb(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form NbS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Ag(2)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form distorted AgS6 octahedra that share corners with four equivalent Nb(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(2)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. In the second Ag site, Ag(2) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form distorted AgS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(1)S6 octahedra, and faces with two equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(1), and one Ag(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Nb(1), one Cr(1), one Cr(2), one Ag(1), and one Ag(2) atom.

NbCr3(AgS4)2 crystallizes in the monoclinic P2/m space group. Nb(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form NbS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Ag(2)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Nb(1)-S(2) bond lengths are 2.49 Å. All Nb(1)-S(3) bond lengths are 2.50 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. Both Cr(1)-S(1) bond lengths are 2.38 Å. Both Cr(1)-S(2) bond lengths are 2.43 Å. Both Cr(1)-S(3) bond lengths are 2.42 Å. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Cr(2)-S(1) bond lengths are 2.39 Å. All Cr(2)-S(3) bond lengths are 2.43 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form distorted AgS6 octahedra that share corners with four equivalent Nb(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(2)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. Both Ag(1)-S(1) bond lengths are 2.72 Å. All Ag(1)-S(3) bond lengths are 2.75 Å. In the second Ag site, Ag(2) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form distorted AgS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(1)S6 octahedra, and faces with two equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. Both Ag(2)-S(2) bond lengths are 2.68 Å. All Ag(2)-S(3) bond lengths are 2.81 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(1), and one Ag(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Nb(1), one Cr(1), one Cr(2), one Ag(1), and one Ag(2) atom.

[CIF] data_NbCr3(AgS4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.007 _cell_length_b 5.985 _cell_length_c 6.475 _cell_angle_alpha 88.016 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr3(AgS4)2 _chemical_formula_sum 'Nb1 Cr3 Ag2 S8' _cell_volume 271.397 _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 Nb Nb0 1 0.500 0.000 0.500 1.0 Cr Cr1 1 0.249 0.500 0.500 1.0 Cr Cr2 1 0.751 0.500 0.500 1.0 Cr Cr3 1 0.000 0.000 0.500 1.0 Ag Ag4 1 0.000 0.000 0.000 1.0 Ag Ag5 1 0.500 0.000 0.000 1.0 S S6 1 0.000 0.329 0.700 1.0 S S7 1 0.500 0.337 0.715 1.0 S S8 1 0.244 0.822 0.716 1.0 S S9 1 0.756 0.822 0.716 1.0 S S10 1 0.244 0.178 0.284 1.0 S S11 1 0.756 0.178 0.284 1.0 S S12 1 0.500 0.663 0.285 1.0 S S13 1 0.000 0.671 0.300 1.0 [/CIF]

ErFe3

R-3m

trigonal

ErFe3 crystallizes in the trigonal R-3m space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3) and nine equivalent Fe(1) atoms. In the second Er site, Er(2) is bonded in a 18-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Er(2), three equivalent Er(1), one Fe(3), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeEr5Fe7 cuboctahedra that share corners with two equivalent Fe(3)Er6Fe6 cuboctahedra, corners with fifteen equivalent Fe(1)Er5Fe7 cuboctahedra, edges with eight equivalent Fe(1)Er5Fe7 cuboctahedra, faces with three equivalent Fe(3)Er6Fe6 cuboctahedra, and faces with eleven equivalent Fe(1)Er5Fe7 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Er(2) and six equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to six equivalent Er(1) and six equivalent Fe(1) atoms to form FeEr6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Er5Fe7 cuboctahedra, edges with six equivalent Fe(3)Er6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Er5Fe7 cuboctahedra.

ErFe3 crystallizes in the trigonal R-3m space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3) and nine equivalent Fe(1) atoms. All Er(1)-Fe(3) bond lengths are 3.02 Å. There are six shorter (2.97 Å) and three longer (3.05 Å) Er(1)-Fe(1) bond lengths. In the second Er site, Er(2) is bonded in a 18-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. All Er(2)-Fe(2) bond lengths are 2.97 Å. All Er(2)-Fe(1) bond lengths are 3.23 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Er(2), three equivalent Er(1), one Fe(3), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeEr5Fe7 cuboctahedra that share corners with two equivalent Fe(3)Er6Fe6 cuboctahedra, corners with fifteen equivalent Fe(1)Er5Fe7 cuboctahedra, edges with eight equivalent Fe(1)Er5Fe7 cuboctahedra, faces with three equivalent Fe(3)Er6Fe6 cuboctahedra, and faces with eleven equivalent Fe(1)Er5Fe7 cuboctahedra. The Fe(1)-Fe(3) bond length is 2.55 Å. There is one shorter (2.45 Å) and one longer (2.46 Å) Fe(1)-Fe(2) bond length. There are two shorter (2.56 Å) and two longer (2.58 Å) Fe(1)-Fe(1) bond lengths. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Er(2) and six equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to six equivalent Er(1) and six equivalent Fe(1) atoms to form FeEr6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Er5Fe7 cuboctahedra, edges with six equivalent Fe(3)Er6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Er5Fe7 cuboctahedra.

[CIF] data_ErFe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.586 _cell_length_b 8.586 _cell_length_c 8.586 _cell_angle_alpha 34.815 _cell_angle_beta 34.815 _cell_angle_gamma 34.815 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErFe3 _chemical_formula_sum 'Er3 Fe9' _cell_volume 184.145 _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 Er Er0 1 0.142 0.142 0.142 1.0 Er Er1 1 0.000 0.000 0.000 1.0 Er Er2 1 0.858 0.858 0.858 1.0 Fe Fe3 1 0.420 0.420 0.918 1.0 Fe Fe4 1 0.918 0.420 0.420 1.0 Fe Fe5 1 0.580 0.082 0.580 1.0 Fe Fe6 1 0.580 0.580 0.082 1.0 Fe Fe7 1 0.420 0.918 0.420 1.0 Fe Fe8 1 0.082 0.580 0.580 1.0 Fe Fe9 1 0.333 0.333 0.333 1.0 Fe Fe10 1 0.667 0.667 0.667 1.0 Fe Fe11 1 0.500 0.500 0.500 1.0 [/CIF]

Ni21(B3Ge)2

Fm-3m

cubic

Ni21(B3Ge)2 crystallizes in the cubic Fm-3m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded to three equivalent B(1) and one Ge(1) atom to form a mixture of distorted edge and corner-sharing NiGeB3 tetrahedra. In the third Ni site, Ni(3) is bonded in a cuboctahedral geometry to twelve equivalent Ni(1) atoms. B(1) is bonded in a 8-coordinate geometry to four equivalent Ni(1) and four equivalent Ni(2) atoms. Ge(1) is bonded in a distorted tetrahedral geometry to four equivalent Ni(2) atoms.

Ni21(B3Ge)2 crystallizes in the cubic Fm-3m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and two equivalent B(1) atoms. The Ni(1)-Ni(3) bond length is 2.47 Å. Both Ni(1)-B(1) bond lengths are 2.06 Å. In the second Ni site, Ni(2) is bonded to three equivalent B(1) and one Ge(1) atom to form a mixture of distorted edge and corner-sharing NiGeB3 tetrahedra. All Ni(2)-B(1) bond lengths are 2.07 Å. The Ni(2)-Ge(1) bond length is 2.35 Å. In the third Ni site, Ni(3) is bonded in a cuboctahedral geometry to twelve equivalent Ni(1) atoms. B(1) is bonded in a 8-coordinate geometry to four equivalent Ni(1) and four equivalent Ni(2) atoms. Ge(1) is bonded in a distorted tetrahedral geometry to four equivalent Ni(2) atoms.

[CIF] data_Ni21(GeB3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.335 _cell_length_b 7.335 _cell_length_c 7.335 _cell_angle_alpha 60.009 _cell_angle_beta 60.009 _cell_angle_gamma 60.008 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni21(GeB3)2 _chemical_formula_sum 'Ni21 Ge2 B6' _cell_volume 279.127 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.337 1.000 1.000 1.0 Ni Ni1 1 0.663 0.000 0.000 1.0 Ni Ni2 1 1.000 0.337 0.663 1.0 Ni Ni3 1 1.000 0.663 0.337 1.0 Ni Ni4 1 1.000 0.337 1.000 1.0 Ni Ni5 1 0.663 1.000 0.337 1.0 Ni Ni6 1 1.000 0.663 1.000 1.0 Ni Ni7 1 0.337 1.000 0.663 1.0 Ni Ni8 1 1.000 1.000 0.337 1.0 Ni Ni9 1 1.000 1.000 0.663 1.0 Ni Ni10 1 0.663 0.337 0.000 1.0 Ni Ni11 1 0.337 0.663 1.000 1.0 Ni Ni12 1 0.381 0.381 0.381 1.0 Ni Ni13 1 0.619 0.619 0.619 1.0 Ni Ni14 1 0.381 0.381 0.858 1.0 Ni Ni15 1 0.381 0.858 0.381 1.0 Ni Ni16 1 0.619 0.619 0.142 1.0 Ni Ni17 1 0.619 0.142 0.619 1.0 Ni Ni18 1 0.858 0.381 0.381 1.0 Ni Ni19 1 0.142 0.619 0.619 1.0 Ni Ni20 1 1.000 0.000 0.000 1.0 Ge Ge21 1 0.250 0.250 0.250 1.0 Ge Ge22 1 0.750 0.750 0.750 1.0 B B23 1 0.726 0.274 0.274 1.0 B B24 1 0.274 0.726 0.726 1.0 B B25 1 0.274 0.726 0.274 1.0 B B26 1 0.726 0.274 0.726 1.0 B B27 1 0.274 0.274 0.726 1.0 B B28 1 0.726 0.726 0.274 1.0 [/CIF]

Sr2Co2TlAlO7

P4/mmm

tetragonal

Sr2Co2TlAlO7 crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted SrO5 square pyramids that share corners with five equivalent Sr(1)O5 square pyramids, corners with four equivalent Co(1)O5 trigonal bipyramids, edges with four equivalent Tl(1)O6 octahedra, and edges with four equivalent Sr(1)O5 square pyramids. Co(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one Tl(1)O6 octahedra, corners with four equivalent Sr(1)O5 square pyramids, and corners with four equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. Tl(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, edges with four equivalent Tl(1)O6 octahedra, and edges with eight equivalent Sr(1)O5 square pyramids. The corner-sharing octahedra are not tilted. Al(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Co(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1), one Co(1), and one Tl(1) atom to form OSr4TlCo octahedra that share corners with five equivalent O(2)Sr4TlCo octahedra, edges with four equivalent O(3)Sr2Tl4 octahedra, and edges with four equivalent O(2)Sr4TlCo octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to two equivalent Sr(1) and four equivalent Tl(1) atoms to form OSr2Tl4 octahedra that share corners with four equivalent O(3)Sr2Tl4 octahedra, edges with four equivalent O(3)Sr2Tl4 octahedra, and edges with eight equivalent O(2)Sr4TlCo octahedra. The corner-sharing octahedra are not tilted.

Sr2Co2TlAlO7 crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted SrO5 square pyramids that share corners with five equivalent Sr(1)O5 square pyramids, corners with four equivalent Co(1)O5 trigonal bipyramids, edges with four equivalent Tl(1)O6 octahedra, and edges with four equivalent Sr(1)O5 square pyramids. The Sr(1)-O(3) bond length is 2.61 Å. All Sr(1)-O(2) bond lengths are 2.61 Å. Co(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one Tl(1)O6 octahedra, corners with four equivalent Sr(1)O5 square pyramids, and corners with four equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. The Co(1)-O(2) bond length is 2.01 Å. All Co(1)-O(1) bond lengths are 1.92 Å. Tl(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, edges with four equivalent Tl(1)O6 octahedra, and edges with eight equivalent Sr(1)O5 square pyramids. The corner-sharing octahedra are not tilted. Both Tl(1)-O(2) bond lengths are 2.53 Å. All Tl(1)-O(3) bond lengths are 2.61 Å. Al(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Al(1)-O(1) bond lengths are 2.21 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Co(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1), one Co(1), and one Tl(1) atom to form OSr4TlCo octahedra that share corners with five equivalent O(2)Sr4TlCo octahedra, edges with four equivalent O(3)Sr2Tl4 octahedra, and edges with four equivalent O(2)Sr4TlCo octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to two equivalent Sr(1) and four equivalent Tl(1) atoms to form OSr2Tl4 octahedra that share corners with four equivalent O(3)Sr2Tl4 octahedra, edges with four equivalent O(3)Sr2Tl4 octahedra, and edges with eight equivalent O(2)Sr4TlCo octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Sr2AlTlCo2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.690 _cell_length_b 3.690 _cell_length_c 12.546 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2AlTlCo2O7 _chemical_formula_sum 'Sr2 Al1 Tl1 Co2 O7' _cell_volume 170.783 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.500 0.500 0.792 1.0 Sr Sr1 1 0.500 0.500 0.208 1.0 Al Al2 1 0.500 0.500 0.500 1.0 Tl Tl3 1 0.000 0.000 0.000 1.0 Co Co4 1 0.000 0.000 0.638 1.0 Co Co5 1 0.000 0.000 0.362 1.0 O O6 1 0.500 0.000 0.597 1.0 O O7 1 0.000 0.500 0.597 1.0 O O8 1 0.500 0.000 0.403 1.0 O O9 1 0.000 0.500 0.403 1.0 O O10 1 0.000 0.000 0.798 1.0 O O11 1 0.000 0.000 0.202 1.0 O O12 1 0.500 0.500 0.000 1.0 [/CIF]

Li3V(BO3)2

P2_1/c

monoclinic

Li3V(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Li(2)O5 trigonal bipyramid, a cornercorner with one Li(3)O5 trigonal bipyramid, corners with three equivalent V(1)O5 trigonal bipyramids, an edgeedge with one Li(2)O5 trigonal bipyramid, and an edgeedge with one Li(3)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form LiO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(3)O5 trigonal bipyramid, and edges with two equivalent V(1)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one V(1)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, and an edgeedge with one V(1)O5 trigonal bipyramid. V(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(3)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, and edges with two equivalent Li(2)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), and one B(2) atom to form distorted OLi2VB trigonal pyramids that share corners with two equivalent O(3)Li4B trigonal bipyramids, corners with three equivalent O(6)Li2VB trigonal pyramids, and an edgeedge with one O(2)Li2VB trigonal pyramid. In the second O site, O(2) is bonded to one Li(2), one Li(3), one V(1), and one B(1) atom to form distorted OLi2VB trigonal pyramids that share corners with two equivalent O(3)Li4B trigonal bipyramids, corners with three equivalent O(6)Li2VB trigonal pyramids, an edgeedge with one O(3)Li4B trigonal bipyramid, and an edgeedge with one O(1)Li2VB trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one B(1) atom to form distorted OLi4B trigonal bipyramids that share a cornercorner with one O(6)Li2VB trigonal pyramid, corners with two equivalent O(1)Li2VB trigonal pyramids, corners with two equivalent O(2)Li2VB trigonal pyramids, an edgeedge with one O(3)Li4B trigonal bipyramid, an edgeedge with one O(2)Li2VB trigonal pyramid, and an edgeedge with one O(6)Li2VB trigonal pyramid. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one V(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one B(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one V(1), and one B(1) atom to form distorted OLi2VB trigonal pyramids that share a cornercorner with one O(3)Li4B trigonal bipyramid, corners with three equivalent O(1)Li2VB trigonal pyramids, corners with three equivalent O(2)Li2VB trigonal pyramids, and an edgeedge with one O(3)Li4B trigonal bipyramid.

Li3V(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Li(2)O5 trigonal bipyramid, a cornercorner with one Li(3)O5 trigonal bipyramid, corners with three equivalent V(1)O5 trigonal bipyramids, an edgeedge with one Li(2)O5 trigonal bipyramid, and an edgeedge with one Li(3)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.06 Å. The Li(1)-O(4) bond length is 1.89 Å. The Li(1)-O(6) bond length is 1.91 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form LiO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(3)O5 trigonal bipyramid, and edges with two equivalent V(1)O5 trigonal bipyramids. The Li(2)-O(1) bond length is 1.98 Å. The Li(2)-O(2) bond length is 2.12 Å. The Li(2)-O(3) bond length is 2.01 Å. The Li(2)-O(5) bond length is 1.99 Å. The Li(2)-O(6) bond length is 2.19 Å. In the third Li site, Li(3) is bonded to one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one V(1)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, and an edgeedge with one V(1)O5 trigonal bipyramid. The Li(3)-O(2) bond length is 1.96 Å. The Li(3)-O(4) bond length is 2.44 Å. The Li(3)-O(5) bond length is 1.91 Å. There is one shorter (1.92 Å) and one longer (2.16 Å) Li(3)-O(3) bond length. V(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(3)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, and edges with two equivalent Li(2)O5 trigonal bipyramids. The V(1)-O(1) bond length is 2.04 Å. The V(1)-O(2) bond length is 1.93 Å. The V(1)-O(4) bond length is 1.90 Å. The V(1)-O(5) bond length is 2.11 Å. The V(1)-O(6) bond length is 1.94 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. The B(1)-O(2) bond length is 1.38 Å. The B(1)-O(3) bond length is 1.36 Å. The B(1)-O(6) bond length is 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. The B(2)-O(1) bond length is 1.39 Å. The B(2)-O(4) bond length is 1.39 Å. The B(2)-O(5) bond length is 1.37 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), and one B(2) atom to form distorted OLi2VB trigonal pyramids that share corners with two equivalent O(3)Li4B trigonal bipyramids, corners with three equivalent O(6)Li2VB trigonal pyramids, and an edgeedge with one O(2)Li2VB trigonal pyramid. In the second O site, O(2) is bonded to one Li(2), one Li(3), one V(1), and one B(1) atom to form distorted OLi2VB trigonal pyramids that share corners with two equivalent O(3)Li4B trigonal bipyramids, corners with three equivalent O(6)Li2VB trigonal pyramids, an edgeedge with one O(3)Li4B trigonal bipyramid, and an edgeedge with one O(1)Li2VB trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one B(1) atom to form distorted OLi4B trigonal bipyramids that share a cornercorner with one O(6)Li2VB trigonal pyramid, corners with two equivalent O(1)Li2VB trigonal pyramids, corners with two equivalent O(2)Li2VB trigonal pyramids, an edgeedge with one O(3)Li4B trigonal bipyramid, an edgeedge with one O(2)Li2VB trigonal pyramid, and an edgeedge with one O(6)Li2VB trigonal pyramid. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one V(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one B(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one V(1), and one B(1) atom to form distorted OLi2VB trigonal pyramids that share a cornercorner with one O(3)Li4B trigonal bipyramid, corners with three equivalent O(1)Li2VB trigonal pyramids, corners with three equivalent O(2)Li2VB trigonal pyramids, and an edgeedge with one O(3)Li4B trigonal bipyramid.

[CIF] data_Li3V(BO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.788 _cell_length_b 5.135 _cell_length_c 10.868 _cell_angle_alpha 62.712 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3V(BO3)2 _chemical_formula_sum 'Li12 V4 B8 O24' _cell_volume 435.857 _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 0.978 0.516 0.329 1.0 Li Li1 1 0.661 0.452 0.378 1.0 Li Li2 1 0.986 0.926 0.896 1.0 Li Li3 1 0.161 0.548 0.122 1.0 Li Li4 1 0.486 0.074 0.604 1.0 Li Li5 1 0.478 0.484 0.171 1.0 Li Li6 1 0.522 0.516 0.829 1.0 Li Li7 1 0.514 0.926 0.396 1.0 Li Li8 1 0.839 0.452 0.878 1.0 Li Li9 1 0.014 0.074 0.104 1.0 Li Li10 1 0.339 0.548 0.622 1.0 Li Li11 1 0.022 0.484 0.671 1.0 V V12 1 0.325 0.975 0.879 1.0 V V13 1 0.825 0.025 0.621 1.0 V V14 1 0.175 0.975 0.379 1.0 V V15 1 0.675 0.025 0.121 1.0 B B16 1 0.324 0.455 0.379 1.0 B B17 1 0.662 0.967 0.868 1.0 B B18 1 0.824 0.545 0.121 1.0 B B19 1 0.162 0.033 0.632 1.0 B B20 1 0.838 0.967 0.368 1.0 B B21 1 0.176 0.455 0.879 1.0 B B22 1 0.338 0.033 0.132 1.0 B B23 1 0.676 0.545 0.621 1.0 O O24 1 0.334 0.818 0.088 1.0 O O25 1 0.667 0.306 0.594 1.0 O O26 1 0.950 0.704 0.117 1.0 O O27 1 0.022 0.143 0.646 1.0 O O28 1 0.292 0.138 0.664 1.0 O O29 1 0.683 0.621 0.154 1.0 O O30 1 0.183 0.379 0.346 1.0 O O31 1 0.792 0.862 0.836 1.0 O O32 1 0.522 0.857 0.854 1.0 O O33 1 0.450 0.296 0.383 1.0 O O34 1 0.834 0.182 0.412 1.0 O O35 1 0.167 0.694 0.906 1.0 O O36 1 0.833 0.306 0.094 1.0 O O37 1 0.166 0.818 0.588 1.0 O O38 1 0.550 0.704 0.617 1.0 O O39 1 0.478 0.143 0.146 1.0 O O40 1 0.208 0.138 0.164 1.0 O O41 1 0.817 0.621 0.654 1.0 O O42 1 0.317 0.379 0.846 1.0 O O43 1 0.708 0.862 0.336 1.0 O O44 1 0.978 0.857 0.354 1.0 O O45 1 0.050 0.296 0.883 1.0 O O46 1 0.333 0.694 0.406 1.0 O O47 1 0.666 0.182 0.912 1.0 [/CIF]

Li5Ti3Mn2(PO4)6

P1

triclinic

Li5Ti3Mn2(PO4)6 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(22), and one O(5) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(18), one O(19), and one O(22) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(17), and one O(18) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form TiO6 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, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form TiO6 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, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(2)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form distorted TiO6 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, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom to form distorted MnO6 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, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Ti(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted MnO6 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, a cornercorner with one P(6)O4 tetrahedra, a faceface with one Ti(2)O6 octahedra, and a faceface with one Ti(3)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, and a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-50°. In the second P site, P(2) 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 Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, and a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-49°. In the third P site, P(3) 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 Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, and a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-46°. In the fourth P site, P(4) 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 Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, and a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. In the fifth P site, P(5) 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 Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, and a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. In the sixth P site, P(6) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, and a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-50°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Mn(1), and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ti(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(2), one Mn(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one P(5) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Ti(2), one Mn(2), and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Mn(2), and one P(6) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Mn(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(3), one Li(5), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Mn(1), and one P(6) atom. In the fifteenth O site, O(15) is bonded to one Li(2), one Ti(3), one Mn(2), and one P(1) atom to form distorted edge-sharing OLiTiMnP trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(4), one Li(5), and one P(6) atom. In the seventeenth O site, O(17) is bonded to one Li(4), one Ti(3), one Mn(2), and one P(2) atom to form distorted edge-sharing OLiTiMnP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Mn(1), and one P(2) atom. In the nineteenth O site, O(19) is bonded to one Li(3), one Ti(3), one Mn(2), and one P(3) atom to form distorted edge-sharing OLiTiMnP trigonal pyramids. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(5) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(5), one Mn(1), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(4) atom.

Li5Ti3Mn2(PO4)6 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. The Li(1)-O(10) bond length is 2.12 Å. The Li(1)-O(14) bond length is 2.13 Å. The Li(1)-O(20) bond length is 2.21 Å. The Li(1)-O(3) bond length is 2.42 Å. The Li(1)-O(4) bond length is 2.28 Å. The Li(1)-O(8) bond length is 2.58 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(22), and one O(5) atom. The Li(2)-O(11) bond length is 2.07 Å. The Li(2)-O(15) bond length is 2.29 Å. The Li(2)-O(22) bond length is 2.27 Å. The Li(2)-O(5) bond length is 1.93 Å. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(18), one O(19), and one O(22) atom. The Li(3)-O(13) bond length is 1.93 Å. The Li(3)-O(18) bond length is 2.29 Å. The Li(3)-O(19) bond length is 2.29 Å. The Li(3)-O(22) bond length is 2.07 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(17), and one O(18) atom. The Li(4)-O(11) bond length is 2.27 Å. The Li(4)-O(16) bond length is 1.93 Å. The Li(4)-O(17) bond length is 2.34 Å. The Li(4)-O(18) bond length is 2.04 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom. The Li(5)-O(11) bond length is 2.40 Å. The Li(5)-O(13) bond length is 1.96 Å. The Li(5)-O(16) bond length is 1.96 Å. The Li(5)-O(18) bond length is 2.42 Å. The Li(5)-O(22) bond length is 2.42 Å. The Li(5)-O(5) bond length is 1.99 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form TiO6 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, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(1)O6 octahedra. The Ti(1)-O(12) bond length is 1.97 Å. The Ti(1)-O(14) bond length is 2.11 Å. The Ti(1)-O(20) bond length is 2.08 Å. The Ti(1)-O(3) bond length is 2.13 Å. The Ti(1)-O(7) bond length is 2.10 Å. The Ti(1)-O(9) bond length is 1.97 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form TiO6 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, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(2)O6 octahedra. The Ti(2)-O(1) bond length is 1.95 Å. The Ti(2)-O(10) bond length is 2.09 Å. The Ti(2)-O(2) bond length is 1.96 Å. The Ti(2)-O(4) bond length is 2.03 Å. The Ti(2)-O(6) bond length is 2.08 Å. The Ti(2)-O(8) bond length is 2.09 Å. In the third Ti site, Ti(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form distorted TiO6 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, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(2)O6 octahedra. The Ti(3)-O(15) bond length is 2.15 Å. The Ti(3)-O(17) bond length is 2.17 Å. The Ti(3)-O(19) bond length is 2.17 Å. The Ti(3)-O(21) bond length is 2.00 Å. The Ti(3)-O(23) bond length is 1.99 Å. The Ti(3)-O(24) bond length is 1.97 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom to form distorted MnO6 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, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Ti(1)O6 octahedra. The Mn(1)-O(11) bond length is 2.20 Å. The Mn(1)-O(14) bond length is 2.29 Å. The Mn(1)-O(18) bond length is 2.24 Å. The Mn(1)-O(22) bond length is 2.21 Å. The Mn(1)-O(3) bond length is 2.27 Å. The Mn(1)-O(7) bond length is 2.20 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted MnO6 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, a cornercorner with one P(6)O4 tetrahedra, a faceface with one Ti(2)O6 octahedra, and a faceface with one Ti(3)O6 octahedra. The Mn(2)-O(10) bond length is 2.26 Å. The Mn(2)-O(15) bond length is 2.28 Å. The Mn(2)-O(17) bond length is 2.30 Å. The Mn(2)-O(19) bond length is 2.34 Å. The Mn(2)-O(6) bond length is 2.18 Å. The Mn(2)-O(8) bond length is 2.24 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, and a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-50°. The P(1)-O(11) bond length is 1.56 Å. The P(1)-O(15) bond length is 1.58 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(9) bond length is 1.53 Å. In the second P site, P(2) 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 Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, and a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-49°. The P(2)-O(12) bond length is 1.54 Å. The P(2)-O(17) bond length is 1.58 Å. The P(2)-O(18) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.54 Å. In the third P site, P(3) 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 Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, and a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-46°. The P(3)-O(1) bond length is 1.53 Å. The P(3)-O(19) bond length is 1.58 Å. The P(3)-O(20) bond length is 1.55 Å. The P(3)-O(22) bond length is 1.56 Å. In the fourth P site, P(4) 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 Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, and a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. The P(4)-O(24) bond length is 1.56 Å. The P(4)-O(3) bond length is 1.58 Å. The P(4)-O(5) bond length is 1.52 Å. The P(4)-O(6) bond length is 1.56 Å. In the fifth P site, P(5) 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 Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, and a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. The P(5)-O(13) bond length is 1.52 Å. The P(5)-O(21) bond length is 1.56 Å. The P(5)-O(7) bond length is 1.56 Å. The P(5)-O(8) bond length is 1.58 Å. In the sixth P site, P(6) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, and a cornercorner with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-50°. The P(6)-O(10) bond length is 1.59 Å. The P(6)-O(14) bond length is 1.58 Å. The P(6)-O(16) bond length is 1.51 Å. The P(6)-O(23) bond length is 1.55 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Mn(1), and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ti(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(2), one Mn(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one P(5) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Ti(2), one Mn(2), and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Mn(2), and one P(6) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Mn(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(3), one Li(5), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Mn(1), and one P(6) atom. In the fifteenth O site, O(15) is bonded to one Li(2), one Ti(3), one Mn(2), and one P(1) atom to form distorted edge-sharing OLiTiMnP trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(4), one Li(5), and one P(6) atom. In the seventeenth O site, O(17) is bonded to one Li(4), one Ti(3), one Mn(2), and one P(2) atom to form distorted edge-sharing OLiTiMnP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Mn(1), and one P(2) atom. In the nineteenth O site, O(19) is bonded to one Li(3), one Ti(3), one Mn(2), and one P(3) atom to form distorted edge-sharing OLiTiMnP trigonal pyramids. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(5) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(5), one Mn(1), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(4) atom.

[CIF] data_Li5Ti3Mn2(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.530 _cell_length_b 8.611 _cell_length_c 8.608 _cell_angle_alpha 62.620 _cell_angle_beta 63.085 _cell_angle_gamma 63.043 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Ti3Mn2(PO4)6 _chemical_formula_sum 'Li5 Ti3 Mn2 P6 O24' _cell_volume 476.001 _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 0.756 0.142 0.355 1.0 Li Li1 1 0.195 0.852 0.667 1.0 Li Li2 1 0.667 0.193 0.854 1.0 Li Li3 1 0.854 0.665 0.194 1.0 Li Li4 1 0.842 0.836 0.843 1.0 Ti Ti5 1 0.148 0.148 0.143 1.0 Ti Ti6 1 0.355 0.358 0.355 1.0 Ti Ti7 1 0.648 0.649 0.653 1.0 Mn Mn8 1 0.009 0.997 0.991 1.0 Mn Mn9 1 0.486 0.506 0.500 1.0 P P10 1 0.254 0.544 0.957 1.0 P P11 1 0.551 0.958 0.255 1.0 P P12 1 0.951 0.253 0.543 1.0 P P13 1 0.051 0.754 0.451 1.0 P P14 1 0.451 0.051 0.756 1.0 P P15 1 0.755 0.450 0.053 1.0 O O16 1 0.111 0.323 0.485 1.0 O O17 1 0.334 0.495 0.107 1.0 O O18 1 0.049 0.918 0.264 1.0 O O19 1 0.522 0.107 0.326 1.0 O O20 1 0.030 0.812 0.603 1.0 O O21 1 0.240 0.599 0.419 1.0 O O22 1 0.258 0.070 0.907 1.0 O O23 1 0.438 0.237 0.590 1.0 O O24 1 0.186 0.390 0.993 1.0 O O25 1 0.602 0.418 0.249 1.0 O O26 1 0.099 0.733 0.948 1.0 O O27 1 0.386 0.004 0.196 1.0 O O28 1 0.606 0.025 0.817 1.0 O O29 1 0.904 0.253 0.075 1.0 O O30 1 0.402 0.571 0.760 1.0 O O31 1 0.816 0.601 0.029 1.0 O O32 1 0.569 0.762 0.406 1.0 O O33 1 0.739 0.943 0.098 1.0 O O34 1 0.755 0.404 0.575 1.0 O O35 1 0.968 0.192 0.391 1.0 O O36 1 0.487 0.890 0.695 1.0 O O37 1 0.949 0.097 0.731 1.0 O O38 1 0.691 0.486 0.894 1.0 O O39 1 0.888 0.690 0.492 1.0 [/CIF]

Li7Mn4O12

P1

triclinic

Li7Mn4O12 crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(4), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(2), one O(3), one O(4), and one O(9) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the fifth Li site, Li(5) is bonded to one O(10), one O(11), one O(2), one O(3), one O(4), and one O(9) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the sixth Li site, Li(6) is bonded to one O(1), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the seventh Li site, Li(7) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, 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 Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, 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 Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Li(7)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, 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 Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Li(7)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, 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 Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, 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 Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(6), one Li(7), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, a cornercorner with one O(12)Li3Mn2 square pyramid, a cornercorner with one O(5)Li3Mn2 square pyramid, a cornercorner with one O(6)Li3Mn2 square pyramid, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(9)Li4Mn2 octahedra, edges with three equivalent O(7)Li4Mn2 octahedra, edges with three equivalent O(8)Li4Mn2 octahedra, an edgeedge with one O(12)Li3Mn2 square pyramid, an edgeedge with one O(5)Li3Mn2 square pyramid, and an edgeedge with one O(6)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Li(5), one Li(7), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, a cornercorner with one O(10)Li3Mn2 square pyramid, a cornercorner with one O(11)Li3Mn2 square pyramid, a cornercorner with one O(4)Li3Mn2 square pyramid, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, edges with three equivalent O(9)Li4Mn2 octahedra, an edgeedge with one O(10)Li3Mn2 square pyramid, an edgeedge with one O(11)Li3Mn2 square pyramid, and an edgeedge with one O(4)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(1), one Li(4), one Li(5), one Li(7), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, a cornercorner with one O(10)Li3Mn2 square pyramid, a cornercorner with one O(11)Li3Mn2 square pyramid, a cornercorner with one O(4)Li3Mn2 square pyramid, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, edges with three equivalent O(2)Li4Mn2 octahedra, edges with three equivalent O(9)Li4Mn2 octahedra, an edgeedge with one O(10)Li3Mn2 square pyramid, an edgeedge with one O(11)Li3Mn2 square pyramid, and an edgeedge with one O(4)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 1-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(5), one Mn(3), and one Mn(4) atom to form OLi3Mn2 square pyramids that share a cornercorner with one O(2)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, a cornercorner with one O(10)Li3Mn2 square pyramid, a cornercorner with one O(11)Li3Mn2 square pyramid, corners with two equivalent O(12)Li3Mn2 square pyramids, corners with two equivalent O(6)Li3Mn2 square pyramids, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(9)Li4Mn2 octahedra, an edgeedge with one O(5)Li3Mn2 square pyramid, edges with two equivalent O(10)Li3Mn2 square pyramids, and edges with two equivalent O(11)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 1-12°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(6), one Mn(3), and one Mn(4) atom to form OLi3Mn2 square pyramids that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, a cornercorner with one O(12)Li3Mn2 square pyramid, a cornercorner with one O(6)Li3Mn2 square pyramid, corners with two equivalent O(10)Li3Mn2 square pyramids, corners with two equivalent O(11)Li3Mn2 square pyramids, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, an edgeedge with one O(4)Li3Mn2 square pyramid, edges with two equivalent O(12)Li3Mn2 square pyramids, and edges with two equivalent O(6)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 3-12°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(6), one Mn(3), and one Mn(4) atom to form OLi3Mn2 square pyramids that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, a cornercorner with one O(12)Li3Mn2 square pyramid, a cornercorner with one O(5)Li3Mn2 square pyramid, corners with two equivalent O(11)Li3Mn2 square pyramids, corners with two equivalent O(4)Li3Mn2 square pyramids, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, an edgeedge with one O(10)Li3Mn2 square pyramid, edges with two equivalent O(12)Li3Mn2 square pyramids, and edges with two equivalent O(5)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(6), one Li(7), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, a cornercorner with one O(12)Li3Mn2 square pyramid, a cornercorner with one O(5)Li3Mn2 square pyramid, a cornercorner with one O(6)Li3Mn2 square pyramid, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(9)Li4Mn2 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(8)Li4Mn2 octahedra, an edgeedge with one O(12)Li3Mn2 square pyramid, an edgeedge with one O(5)Li3Mn2 square pyramid, and an edgeedge with one O(6)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 1-7°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(6), one Li(7), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, a cornercorner with one O(12)Li3Mn2 square pyramid, a cornercorner with one O(5)Li3Mn2 square pyramid, a cornercorner with one O(6)Li3Mn2 square pyramid, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(9)Li4Mn2 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(7)Li4Mn2 octahedra, an edgeedge with one O(12)Li3Mn2 square pyramid, an edgeedge with one O(5)Li3Mn2 square pyramid, and an edgeedge with one O(6)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 1-7°. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Li(5), one Li(7), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, a cornercorner with one O(10)Li3Mn2 square pyramid, a cornercorner with one O(11)Li3Mn2 square pyramid, a cornercorner with one O(4)Li3Mn2 square pyramid, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, edges with three equivalent O(2)Li4Mn2 octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, an edgeedge with one O(10)Li3Mn2 square pyramid, an edgeedge with one O(11)Li3Mn2 square pyramid, and an edgeedge with one O(4)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 1-7°. In the tenth O site, O(10) is bonded to one Li(1), one Li(4), one Li(5), one Mn(3), and one Mn(4) atom to form OLi3Mn2 square pyramids that share a cornercorner with one O(2)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, a cornercorner with one O(11)Li3Mn2 square pyramid, a cornercorner with one O(4)Li3Mn2 square pyramid, corners with two equivalent O(12)Li3Mn2 square pyramids, corners with two equivalent O(5)Li3Mn2 square pyramids, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(9)Li4Mn2 octahedra, an edgeedge with one O(6)Li3Mn2 square pyramid, edges with two equivalent O(11)Li3Mn2 square pyramids, and edges with two equivalent O(4)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Li(5), one Mn(3), and one Mn(4) atom to form OLi3Mn2 square pyramids that share a cornercorner with one O(2)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, a cornercorner with one O(10)Li3Mn2 square pyramid, a cornercorner with one O(4)Li3Mn2 square pyramid, corners with two equivalent O(5)Li3Mn2 square pyramids, corners with two equivalent O(6)Li3Mn2 square pyramids, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(9)Li4Mn2 octahedra, an edgeedge with one O(12)Li3Mn2 square pyramid, edges with two equivalent O(10)Li3Mn2 square pyramids, and edges with two equivalent O(4)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 2-15°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Li(6), one Mn(3), and one Mn(4) atom to form OLi3Mn2 square pyramids that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, a cornercorner with one O(5)Li3Mn2 square pyramid, a cornercorner with one O(6)Li3Mn2 square pyramid, corners with two equivalent O(10)Li3Mn2 square pyramids, corners with two equivalent O(4)Li3Mn2 square pyramids, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, an edgeedge with one O(11)Li3Mn2 square pyramid, edges with two equivalent O(5)Li3Mn2 square pyramids, and edges with two equivalent O(6)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 1-14°.

Li7Mn4O12 crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(4), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. The Li(1)-O(10) bond length is 2.18 Å. The Li(1)-O(11) bond length is 1.99 Å. The Li(1)-O(2) bond length is 2.06 Å. The Li(1)-O(3) bond length is 2.15 Å. The Li(1)-O(4) bond length is 2.20 Å. The Li(1)-O(9) bond length is 2.17 Å. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. The Li(2)-O(1) bond length is 2.10 Å. The Li(2)-O(12) bond length is 2.12 Å. The Li(2)-O(5) bond length is 2.03 Å. The Li(2)-O(6) bond length is 2.14 Å. The Li(2)-O(7) bond length is 2.09 Å. The Li(2)-O(8) bond length is 2.35 Å. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. The Li(3)-O(1) bond length is 2.04 Å. The Li(3)-O(12) bond length is 1.99 Å. The Li(3)-O(5) bond length is 2.17 Å. The Li(3)-O(6) bond length is 2.18 Å. The Li(3)-O(7) bond length is 2.20 Å. The Li(3)-O(8) bond length is 2.15 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(2), one O(3), one O(4), and one O(9) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. The Li(4)-O(10) bond length is 2.02 Å. The Li(4)-O(11) bond length is 2.12 Å. The Li(4)-O(2) bond length is 2.09 Å. The Li(4)-O(3) bond length is 2.39 Å. The Li(4)-O(4) bond length is 2.13 Å. The Li(4)-O(9) bond length is 2.09 Å. In the fifth Li site, Li(5) is bonded to one O(10), one O(11), one O(2), one O(3), one O(4), and one O(9) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. The Li(5)-O(10) bond length is 2.13 Å. The Li(5)-O(11) bond length is 2.15 Å. The Li(5)-O(2) bond length is 2.06 Å. The Li(5)-O(3) bond length is 2.10 Å. The Li(5)-O(4) bond length is 2.02 Å. The Li(5)-O(9) bond length is 2.39 Å. In the sixth Li site, Li(6) is bonded to one O(1), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. The Li(6)-O(1) bond length is 2.06 Å. The Li(6)-O(12) bond length is 2.14 Å. The Li(6)-O(5) bond length is 2.22 Å. The Li(6)-O(6) bond length is 2.02 Å. The Li(6)-O(7) bond length is 2.26 Å. The Li(6)-O(8) bond length is 2.10 Å. In the seventh Li site, Li(7) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, 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 Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. The Li(7)-O(1) bond length is 2.13 Å. The Li(7)-O(2) bond length is 2.12 Å. The Li(7)-O(3) bond length is 2.08 Å. The Li(7)-O(7) bond length is 2.08 Å. The Li(7)-O(8) bond length is 2.09 Å. The Li(7)-O(9) bond length is 2.08 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, 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 Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Li(7)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. The Mn(1)-O(1) bond length is 1.96 Å. The Mn(1)-O(2) bond length is 1.96 Å. The Mn(1)-O(3) bond length is 1.93 Å. The Mn(1)-O(7) bond length is 1.95 Å. The Mn(1)-O(8) bond length is 1.93 Å. The Mn(1)-O(9) bond length is 1.94 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, 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 Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Li(7)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. The Mn(2)-O(1) bond length is 1.95 Å. The Mn(2)-O(2) bond length is 1.95 Å. The Mn(2)-O(3) bond length is 1.94 Å. The Mn(2)-O(7) bond length is 1.93 Å. The Mn(2)-O(8) bond length is 1.94 Å. The Mn(2)-O(9) bond length is 1.93 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, 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 Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. The Mn(3)-O(10) bond length is 1.93 Å. The Mn(3)-O(11) bond length is 1.93 Å. The Mn(3)-O(12) bond length is 1.93 Å. The Mn(3)-O(4) bond length is 1.92 Å. The Mn(3)-O(5) bond length is 1.92 Å. The Mn(3)-O(6) bond length is 1.92 Å. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, 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 Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. The Mn(4)-O(10) bond length is 1.92 Å. The Mn(4)-O(11) bond length is 1.94 Å. The Mn(4)-O(12) bond length is 1.93 Å. The Mn(4)-O(4) bond length is 1.93 Å. The Mn(4)-O(5) bond length is 1.92 Å. The Mn(4)-O(6) bond length is 1.93 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(6), one Li(7), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, a cornercorner with one O(12)Li3Mn2 square pyramid, a cornercorner with one O(5)Li3Mn2 square pyramid, a cornercorner with one O(6)Li3Mn2 square pyramid, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(9)Li4Mn2 octahedra, edges with three equivalent O(7)Li4Mn2 octahedra, edges with three equivalent O(8)Li4Mn2 octahedra, an edgeedge with one O(12)Li3Mn2 square pyramid, an edgeedge with one O(5)Li3Mn2 square pyramid, and an edgeedge with one O(6)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Li(5), one Li(7), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, a cornercorner with one O(10)Li3Mn2 square pyramid, a cornercorner with one O(11)Li3Mn2 square pyramid, a cornercorner with one O(4)Li3Mn2 square pyramid, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, edges with three equivalent O(9)Li4Mn2 octahedra, an edgeedge with one O(10)Li3Mn2 square pyramid, an edgeedge with one O(11)Li3Mn2 square pyramid, and an edgeedge with one O(4)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(1), one Li(4), one Li(5), one Li(7), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, a cornercorner with one O(10)Li3Mn2 square pyramid, a cornercorner with one O(11)Li3Mn2 square pyramid, a cornercorner with one O(4)Li3Mn2 square pyramid, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, edges with three equivalent O(2)Li4Mn2 octahedra, edges with three equivalent O(9)Li4Mn2 octahedra, an edgeedge with one O(10)Li3Mn2 square pyramid, an edgeedge with one O(11)Li3Mn2 square pyramid, and an edgeedge with one O(4)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 1-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(5), one Mn(3), and one Mn(4) atom to form OLi3Mn2 square pyramids that share a cornercorner with one O(2)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, a cornercorner with one O(10)Li3Mn2 square pyramid, a cornercorner with one O(11)Li3Mn2 square pyramid, corners with two equivalent O(12)Li3Mn2 square pyramids, corners with two equivalent O(6)Li3Mn2 square pyramids, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(9)Li4Mn2 octahedra, an edgeedge with one O(5)Li3Mn2 square pyramid, edges with two equivalent O(10)Li3Mn2 square pyramids, and edges with two equivalent O(11)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 1-12°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(6), one Mn(3), and one Mn(4) atom to form OLi3Mn2 square pyramids that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, a cornercorner with one O(12)Li3Mn2 square pyramid, a cornercorner with one O(6)Li3Mn2 square pyramid, corners with two equivalent O(10)Li3Mn2 square pyramids, corners with two equivalent O(11)Li3Mn2 square pyramids, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, an edgeedge with one O(4)Li3Mn2 square pyramid, edges with two equivalent O(12)Li3Mn2 square pyramids, and edges with two equivalent O(6)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 3-12°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(6), one Mn(3), and one Mn(4) atom to form OLi3Mn2 square pyramids that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, a cornercorner with one O(12)Li3Mn2 square pyramid, a cornercorner with one O(5)Li3Mn2 square pyramid, corners with two equivalent O(11)Li3Mn2 square pyramids, corners with two equivalent O(4)Li3Mn2 square pyramids, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, an edgeedge with one O(10)Li3Mn2 square pyramid, edges with two equivalent O(12)Li3Mn2 square pyramids, and edges with two equivalent O(5)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(6), one Li(7), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, a cornercorner with one O(12)Li3Mn2 square pyramid, a cornercorner with one O(5)Li3Mn2 square pyramid, a cornercorner with one O(6)Li3Mn2 square pyramid, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(9)Li4Mn2 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(8)Li4Mn2 octahedra, an edgeedge with one O(12)Li3Mn2 square pyramid, an edgeedge with one O(5)Li3Mn2 square pyramid, and an edgeedge with one O(6)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 1-7°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(6), one Li(7), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, a cornercorner with one O(12)Li3Mn2 square pyramid, a cornercorner with one O(5)Li3Mn2 square pyramid, a cornercorner with one O(6)Li3Mn2 square pyramid, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(9)Li4Mn2 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(7)Li4Mn2 octahedra, an edgeedge with one O(12)Li3Mn2 square pyramid, an edgeedge with one O(5)Li3Mn2 square pyramid, and an edgeedge with one O(6)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 1-7°. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Li(5), one Li(7), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, a cornercorner with one O(10)Li3Mn2 square pyramid, a cornercorner with one O(11)Li3Mn2 square pyramid, a cornercorner with one O(4)Li3Mn2 square pyramid, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, edges with three equivalent O(2)Li4Mn2 octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, an edgeedge with one O(10)Li3Mn2 square pyramid, an edgeedge with one O(11)Li3Mn2 square pyramid, and an edgeedge with one O(4)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 1-7°. In the tenth O site, O(10) is bonded to one Li(1), one Li(4), one Li(5), one Mn(3), and one Mn(4) atom to form OLi3Mn2 square pyramids that share a cornercorner with one O(2)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, a cornercorner with one O(11)Li3Mn2 square pyramid, a cornercorner with one O(4)Li3Mn2 square pyramid, corners with two equivalent O(12)Li3Mn2 square pyramids, corners with two equivalent O(5)Li3Mn2 square pyramids, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(9)Li4Mn2 octahedra, an edgeedge with one O(6)Li3Mn2 square pyramid, edges with two equivalent O(11)Li3Mn2 square pyramids, and edges with two equivalent O(4)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Li(5), one Mn(3), and one Mn(4) atom to form OLi3Mn2 square pyramids that share a cornercorner with one O(2)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(9)Li4Mn2 octahedra, a cornercorner with one O(10)Li3Mn2 square pyramid, a cornercorner with one O(4)Li3Mn2 square pyramid, corners with two equivalent O(5)Li3Mn2 square pyramids, corners with two equivalent O(6)Li3Mn2 square pyramids, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(9)Li4Mn2 octahedra, an edgeedge with one O(12)Li3Mn2 square pyramid, edges with two equivalent O(10)Li3Mn2 square pyramids, and edges with two equivalent O(4)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 2-15°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Li(6), one Mn(3), and one Mn(4) atom to form OLi3Mn2 square pyramids that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, a cornercorner with one O(5)Li3Mn2 square pyramid, a cornercorner with one O(6)Li3Mn2 square pyramid, corners with two equivalent O(10)Li3Mn2 square pyramids, corners with two equivalent O(4)Li3Mn2 square pyramids, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, an edgeedge with one O(11)Li3Mn2 square pyramid, edges with two equivalent O(5)Li3Mn2 square pyramids, and edges with two equivalent O(6)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 1-14°.

[CIF] data_Li7Mn4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.000 _cell_length_b 4.999 _cell_length_c 9.740 _cell_angle_alpha 94.379 _cell_angle_beta 94.519 _cell_angle_gamma 119.547 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn4O12 _chemical_formula_sum 'Li7 Mn4 O12' _cell_volume 209.262 _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 0.498 0.996 0.000 1.0 Li Li1 1 0.367 0.177 0.506 1.0 Li Li2 1 0.996 0.498 0.500 1.0 Li Li3 1 0.818 0.626 0.992 1.0 Li Li4 1 0.129 0.316 0.993 1.0 Li Li5 1 0.662 0.851 0.500 1.0 Li Li6 1 0.252 0.747 0.248 1.0 Mn Mn7 1 0.922 0.081 0.250 1.0 Mn Mn8 1 0.586 0.416 0.250 1.0 Mn Mn9 1 0.414 0.582 0.750 1.0 Mn Mn10 1 0.079 0.917 0.749 1.0 O O11 1 0.648 0.143 0.365 1.0 O O12 1 0.858 0.353 0.135 1.0 O O13 1 0.221 0.074 0.139 1.0 O O14 1 0.408 0.282 0.863 1.0 O O15 1 0.086 0.217 0.636 1.0 O O16 1 0.713 0.589 0.635 1.0 O O17 1 0.288 0.425 0.361 1.0 O O18 1 0.929 0.781 0.361 1.0 O O19 1 0.579 0.716 0.139 1.0 O O20 1 0.781 0.910 0.864 1.0 O O21 1 0.155 0.657 0.866 1.0 O O22 1 0.338 0.841 0.633 1.0 [/CIF]

Li6Fe9CoO20

Pm

monoclinic

Li6Fe9CoO20 crystallizes in the monoclinic Pm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Fe(4)O6 octahedra, a cornercorner with one Fe(9)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. In the second Li site, Li(2) is bonded to one O(5), one O(9), two equivalent O(6), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(5)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the third Li site, Li(3) is bonded to one O(13), one O(8), two equivalent O(10), and two equivalent O(11) atoms to form LiO6 octahedra that share a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(7)O6 octahedra, corners with four equivalent Fe(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the fourth Li site, Li(4) is bonded to one O(12), one O(16), two equivalent O(14), and two equivalent O(15) atoms to form distorted LiO6 octahedra that share a cornercorner with one Fe(5)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with four equivalent Fe(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the fifth Li site, Li(5) is bonded to one O(15), one O(19), two equivalent O(16), and two equivalent O(17) atoms to form LiO6 octahedra that share a cornercorner with one Fe(6)O6 octahedra, a cornercorner with one Fe(9)O6 octahedra, corners with four equivalent Fe(8)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-18°. In the sixth Li site, Li(6) is bonded to one O(18), one O(3), two equivalent O(1), and two equivalent O(20) atoms to form LiO6 octahedra that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(8)O6 octahedra, corners with four equivalent Fe(9)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Fe site, Fe(2) is bonded to one O(3), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the third Fe site, Fe(3) is bonded to one O(4), one O(8), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(6), two equivalent O(8), and two equivalent O(9) atoms to form FeO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(9), two equivalent O(10), and two equivalent O(11) atoms to form FeO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(15), two equivalent O(12), and two equivalent O(13) atoms to form FeO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(17), two equivalent O(14), and two equivalent O(15) atoms to form FeO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the eighth Fe site, Fe(8) is bonded to one O(14), one O(18), two equivalent O(16), and two equivalent O(17) atoms to form FeO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the ninth Fe site, Fe(9) is bonded to one O(19), one O(2), two equivalent O(1), and two equivalent O(20) atoms to form FeO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. Co(1) is bonded to one O(16), one O(20), two equivalent O(18), and two equivalent O(19) atoms to form CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(6), one Fe(1), and two equivalent Fe(9) atoms to form OLi2Fe3 square pyramids that share a cornercorner with one O(5)Li3Fe3 octahedra, corners with four equivalent O(20)Li2Fe2Co square pyramids, edges with two equivalent O(20)Li2Fe2Co square pyramids, and edges with two equivalent O(1)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Fe(9), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(6), one Fe(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(2) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-6°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share a cornercorner with one O(1)Li2Fe3 square pyramid, corners with four equivalent O(4)Li2Fe3 square pyramids, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Li(2), one Fe(4), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share a cornercorner with one O(10)Li2Fe3 square pyramid, corners with four equivalent O(7)Li2Fe3 square pyramids, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. In the seventh O site, O(7) is bonded to two equivalent Li(2), one Fe(2), and two equivalent Fe(3) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-11°. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(3), and two equivalent Fe(4) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(5), and two equivalent Fe(4) atoms. In the tenth O site, O(10) is bonded to two equivalent Li(3), one Fe(4), and two equivalent Fe(5) atoms to form OLi2Fe3 square pyramids that share a cornercorner with one O(6)Li3Fe3 octahedra, corners with four equivalent O(11)Li2Fe3 square pyramids, edges with two equivalent O(10)Li2Fe3 square pyramids, and edges with two equivalent O(11)Li2Fe3 square pyramids. The corner-sharing octahedra are not tilted. In the eleventh O site, O(11) is bonded to two equivalent Li(3), one Fe(6), and two equivalent Fe(5) atoms to form OLi2Fe3 square pyramids that share a cornercorner with one O(15)Li3Fe3 octahedra, corners with four equivalent O(10)Li2Fe3 square pyramids, edges with two equivalent O(10)Li2Fe3 square pyramids, and edges with two equivalent O(11)Li2Fe3 square pyramids. The corner-sharing octahedra are not tilted. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(5), and two equivalent Fe(6) atoms. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(7), and two equivalent Fe(6) atoms. In the fourteenth O site, O(14) is bonded to two equivalent Li(4), one Fe(8), and two equivalent Fe(7) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 5-9°. In the fifteenth O site, O(15) is bonded to one Li(5), two equivalent Li(4), one Fe(6), and two equivalent Fe(7) atoms to form OLi3Fe3 octahedra that share a cornercorner with one O(11)Li2Fe3 square pyramid, corners with four equivalent O(14)Li2Fe3 square pyramids, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. In the sixteenth O site, O(16) is bonded to one Li(4), two equivalent Li(5), two equivalent Fe(8), and one Co(1) atom to form OLi3Fe2Co octahedra that share a cornercorner with one O(20)Li2Fe2Co square pyramid, corners with four equivalent O(17)Li2Fe3 square pyramids, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. In the seventeenth O site, O(17) is bonded to two equivalent Li(5), one Fe(7), and two equivalent Fe(8) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the eighteenth O site, O(18) is bonded in a see-saw-like geometry to one Li(6), one Fe(8), and two equivalent Co(1) atoms. In the nineteenth O site, O(19) is bonded in a see-saw-like geometry to one Li(5), one Fe(9), and two equivalent Co(1) atoms. In the twentieth O site, O(20) is bonded to two equivalent Li(6), two equivalent Fe(9), and one Co(1) atom to form OLi2Fe2Co square pyramids that share a cornercorner with one O(16)Li3Fe2Co octahedra, corners with four equivalent O(1)Li2Fe3 square pyramids, edges with two equivalent O(20)Li2Fe2Co square pyramids, and edges with two equivalent O(1)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 1°.

Li6Fe9CoO20 crystallizes in the monoclinic Pm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Fe(4)O6 octahedra, a cornercorner with one Fe(9)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. The Li(1)-O(2) bond length is 2.04 Å. The Li(1)-O(6) bond length is 2.37 Å. Both Li(1)-O(4) bond lengths are 2.12 Å. Both Li(1)-O(5) bond lengths are 2.25 Å. In the second Li site, Li(2) is bonded to one O(5), one O(9), two equivalent O(6), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(5)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. The Li(2)-O(5) bond length is 2.45 Å. The Li(2)-O(9) bond length is 2.04 Å. Both Li(2)-O(6) bond lengths are 2.31 Å. Both Li(2)-O(7) bond lengths are 2.09 Å. In the third Li site, Li(3) is bonded to one O(13), one O(8), two equivalent O(10), and two equivalent O(11) atoms to form LiO6 octahedra that share a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(7)O6 octahedra, corners with four equivalent Fe(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. The Li(3)-O(13) bond length is 2.13 Å. The Li(3)-O(8) bond length is 2.15 Å. Both Li(3)-O(10) bond lengths are 2.21 Å. Both Li(3)-O(11) bond lengths are 2.20 Å. In the fourth Li site, Li(4) is bonded to one O(12), one O(16), two equivalent O(14), and two equivalent O(15) atoms to form distorted LiO6 octahedra that share a cornercorner with one Fe(5)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with four equivalent Fe(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. The Li(4)-O(12) bond length is 2.05 Å. The Li(4)-O(16) bond length is 2.46 Å. Both Li(4)-O(14) bond lengths are 2.12 Å. Both Li(4)-O(15) bond lengths are 2.26 Å. In the fifth Li site, Li(5) is bonded to one O(15), one O(19), two equivalent O(16), and two equivalent O(17) atoms to form LiO6 octahedra that share a cornercorner with one Fe(6)O6 octahedra, a cornercorner with one Fe(9)O6 octahedra, corners with four equivalent Fe(8)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-18°. The Li(5)-O(15) bond length is 2.36 Å. The Li(5)-O(19) bond length is 2.05 Å. Both Li(5)-O(16) bond lengths are 2.27 Å. Both Li(5)-O(17) bond lengths are 2.12 Å. In the sixth Li site, Li(6) is bonded to one O(18), one O(3), two equivalent O(1), and two equivalent O(20) atoms to form LiO6 octahedra that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(8)O6 octahedra, corners with four equivalent Fe(9)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. The Li(6)-O(18) bond length is 2.10 Å. The Li(6)-O(3) bond length is 2.13 Å. Both Li(6)-O(1) bond lengths are 2.21 Å. Both Li(6)-O(20) bond lengths are 2.21 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. The Fe(1)-O(1) bond length is 1.91 Å. The Fe(1)-O(5) bond length is 1.90 Å. Both Fe(1)-O(2) bond lengths are 1.95 Å. Both Fe(1)-O(3) bond lengths are 1.94 Å. In the second Fe site, Fe(2) is bonded to one O(3), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. The Fe(2)-O(3) bond length is 2.02 Å. The Fe(2)-O(7) bond length is 2.04 Å. Both Fe(2)-O(4) bond lengths are 2.03 Å. Both Fe(2)-O(5) bond lengths are 2.10 Å. In the third Fe site, Fe(3) is bonded to one O(4), one O(8), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. The Fe(3)-O(4) bond length is 2.04 Å. The Fe(3)-O(8) bond length is 2.03 Å. Both Fe(3)-O(6) bond lengths are 2.09 Å. Both Fe(3)-O(7) bond lengths are 2.03 Å. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(6), two equivalent O(8), and two equivalent O(9) atoms to form FeO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. The Fe(4)-O(10) bond length is 1.94 Å. The Fe(4)-O(6) bond length is 1.95 Å. Both Fe(4)-O(8) bond lengths are 1.98 Å. Both Fe(4)-O(9) bond lengths are 1.99 Å. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(9), two equivalent O(10), and two equivalent O(11) atoms to form FeO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. The Fe(5)-O(12) bond length is 2.04 Å. The Fe(5)-O(9) bond length is 2.04 Å. Both Fe(5)-O(10) bond lengths are 2.06 Å. Both Fe(5)-O(11) bond lengths are 2.03 Å. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(15), two equivalent O(12), and two equivalent O(13) atoms to form FeO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. The Fe(6)-O(11) bond length is 1.98 Å. The Fe(6)-O(15) bond length is 1.99 Å. Both Fe(6)-O(12) bond lengths are 1.99 Å. Both Fe(6)-O(13) bond lengths are 1.98 Å. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(17), two equivalent O(14), and two equivalent O(15) atoms to form FeO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. The Fe(7)-O(13) bond length is 2.04 Å. The Fe(7)-O(17) bond length is 2.05 Å. Both Fe(7)-O(14) bond lengths are 2.03 Å. Both Fe(7)-O(15) bond lengths are 2.09 Å. In the eighth Fe site, Fe(8) is bonded to one O(14), one O(18), two equivalent O(16), and two equivalent O(17) atoms to form FeO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. The Fe(8)-O(14) bond length is 2.04 Å. The Fe(8)-O(18) bond length is 2.03 Å. Both Fe(8)-O(16) bond lengths are 2.08 Å. Both Fe(8)-O(17) bond lengths are 2.03 Å. In the ninth Fe site, Fe(9) is bonded to one O(19), one O(2), two equivalent O(1), and two equivalent O(20) atoms to form FeO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. The Fe(9)-O(19) bond length is 2.05 Å. The Fe(9)-O(2) bond length is 2.05 Å. Both Fe(9)-O(1) bond lengths are 2.06 Å. Both Fe(9)-O(20) bond lengths are 2.04 Å. Co(1) is bonded to one O(16), one O(20), two equivalent O(18), and two equivalent O(19) atoms to form CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. The Co(1)-O(16) bond length is 1.88 Å. The Co(1)-O(20) bond length is 1.89 Å. Both Co(1)-O(18) bond lengths are 1.92 Å. Both Co(1)-O(19) bond lengths are 1.93 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(6), one Fe(1), and two equivalent Fe(9) atoms to form OLi2Fe3 square pyramids that share a cornercorner with one O(5)Li3Fe3 octahedra, corners with four equivalent O(20)Li2Fe2Co square pyramids, edges with two equivalent O(20)Li2Fe2Co square pyramids, and edges with two equivalent O(1)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Fe(9), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(6), one Fe(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(2) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-6°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share a cornercorner with one O(1)Li2Fe3 square pyramid, corners with four equivalent O(4)Li2Fe3 square pyramids, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Li(2), one Fe(4), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share a cornercorner with one O(10)Li2Fe3 square pyramid, corners with four equivalent O(7)Li2Fe3 square pyramids, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. In the seventh O site, O(7) is bonded to two equivalent Li(2), one Fe(2), and two equivalent Fe(3) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-11°. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(3), and two equivalent Fe(4) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(5), and two equivalent Fe(4) atoms. In the tenth O site, O(10) is bonded to two equivalent Li(3), one Fe(4), and two equivalent Fe(5) atoms to form OLi2Fe3 square pyramids that share a cornercorner with one O(6)Li3Fe3 octahedra, corners with four equivalent O(11)Li2Fe3 square pyramids, edges with two equivalent O(10)Li2Fe3 square pyramids, and edges with two equivalent O(11)Li2Fe3 square pyramids. The corner-sharing octahedra are not tilted. In the eleventh O site, O(11) is bonded to two equivalent Li(3), one Fe(6), and two equivalent Fe(5) atoms to form OLi2Fe3 square pyramids that share a cornercorner with one O(15)Li3Fe3 octahedra, corners with four equivalent O(10)Li2Fe3 square pyramids, edges with two equivalent O(10)Li2Fe3 square pyramids, and edges with two equivalent O(11)Li2Fe3 square pyramids. The corner-sharing octahedra are not tilted. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(5), and two equivalent Fe(6) atoms. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(7), and two equivalent Fe(6) atoms. In the fourteenth O site, O(14) is bonded to two equivalent Li(4), one Fe(8), and two equivalent Fe(7) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 5-9°. In the fifteenth O site, O(15) is bonded to one Li(5), two equivalent Li(4), one Fe(6), and two equivalent Fe(7) atoms to form OLi3Fe3 octahedra that share a cornercorner with one O(11)Li2Fe3 square pyramid, corners with four equivalent O(14)Li2Fe3 square pyramids, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. In the sixteenth O site, O(16) is bonded to one Li(4), two equivalent Li(5), two equivalent Fe(8), and one Co(1) atom to form OLi3Fe2Co octahedra that share a cornercorner with one O(20)Li2Fe2Co square pyramid, corners with four equivalent O(17)Li2Fe3 square pyramids, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. In the seventeenth O site, O(17) is bonded to two equivalent Li(5), one Fe(7), and two equivalent Fe(8) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the eighteenth O site, O(18) is bonded in a see-saw-like geometry to one Li(6), one Fe(8), and two equivalent Co(1) atoms. In the nineteenth O site, O(19) is bonded in a see-saw-like geometry to one Li(5), one Fe(9), and two equivalent Co(1) atoms. In the twentieth O site, O(20) is bonded to two equivalent Li(6), two equivalent Fe(9), and one Co(1) atom to form OLi2Fe2Co square pyramids that share a cornercorner with one O(16)Li3Fe2Co octahedra, corners with four equivalent O(1)Li2Fe3 square pyramids, edges with two equivalent O(20)Li2Fe2Co square pyramids, and edges with two equivalent O(1)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 1°.

[CIF] data_Li6Fe9CoO20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.966 _cell_length_b 6.042 _cell_length_c 21.132 _cell_angle_alpha 82.765 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6Fe9CoO20 _chemical_formula_sum 'Li6 Fe9 Co1 O20' _cell_volume 375.647 _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 0.607 0.807 1.0 Li Li1 1 0.500 0.381 0.693 1.0 Li Li2 1 0.500 0.004 0.500 1.0 Li Li3 1 0.500 0.610 0.306 1.0 Li Li4 1 0.000 0.389 0.193 1.0 Li Li5 1 0.000 1.000 0.001 1.0 Fe Fe6 1 0.500 0.301 0.900 1.0 Fe Fe7 1 0.000 0.082 0.805 1.0 Fe Fe8 1 0.500 0.914 0.698 1.0 Fe Fe9 1 0.000 0.702 0.600 1.0 Fe Fe10 1 0.500 0.499 0.500 1.0 Fe Fe11 1 0.000 0.302 0.400 1.0 Fe Fe12 1 0.500 0.085 0.302 1.0 Fe Fe13 1 0.000 0.912 0.195 1.0 Fe Fe14 1 0.000 0.503 1.000 1.0 Co Co15 1 0.500 0.700 0.099 1.0 O O16 1 0.500 0.273 0.991 1.0 O O17 1 0.000 0.509 0.903 1.0 O O18 1 0.000 0.093 0.900 1.0 O O19 1 0.500 0.860 0.795 1.0 O O20 1 0.500 0.325 0.810 1.0 O O21 1 0.000 0.673 0.694 1.0 O O22 1 0.000 0.136 0.708 1.0 O O23 1 0.500 0.920 0.601 1.0 O O24 1 0.500 0.484 0.597 1.0 O O25 1 0.000 0.731 0.508 1.0 O O26 1 0.000 0.273 0.494 1.0 O O27 1 0.500 0.519 0.403 1.0 O O28 1 0.500 0.085 0.399 1.0 O O29 1 0.000 0.862 0.293 1.0 O O30 1 0.000 0.328 0.305 1.0 O O31 1 0.500 0.676 0.189 1.0 O O32 1 0.500 0.136 0.204 1.0 O O33 1 0.000 0.902 0.100 1.0 O O34 1 0.000 0.497 0.097 1.0 O O35 1 0.500 0.727 0.009 1.0 [/CIF]

Li8CrO6

R-3

trigonal

Li8CrO6 crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with twelve equivalent Li(2)O4 tetrahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O4 tetrahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-62°. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with twelve equivalent Li(2)O4 tetrahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Li(2)O4 tetrahedra. O(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and one Cr(1) atom.

Li8CrO6 crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with twelve equivalent Li(2)O4 tetrahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(2)O4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.32 Å) Li(1)-O(1) bond lengths. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O4 tetrahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-62°. There are a spread of Li(2)-O(1) bond distances ranging from 1.90-2.07 Å. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with twelve equivalent Li(2)O4 tetrahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Li(2)O4 tetrahedra. All Cr(1)-O(1) bond lengths are 2.00 Å. O(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and one Cr(1) atom.

[CIF] data_Li8CrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.405 _cell_length_b 5.406 _cell_length_c 5.879 _cell_angle_alpha 62.639 _cell_angle_beta 62.643 _cell_angle_gamma 60.023 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li8CrO6 _chemical_formula_sum 'Li8 Cr1 O6' _cell_volume 126.114 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 1.000 0.000 1.000 1.0 Li Li1 1 0.659 0.659 0.024 1.0 Li Li2 1 0.341 0.341 0.976 1.0 Li Li3 1 0.511 0.900 0.352 1.0 Li Li4 1 0.763 0.490 0.648 1.0 Li Li5 1 0.099 0.763 0.648 1.0 Li Li6 1 0.901 0.237 0.352 1.0 Li Li7 1 0.237 0.510 0.352 1.0 Li Li8 1 0.489 0.099 0.648 1.0 O O9 1 0.373 0.770 0.768 1.0 O O10 1 0.911 0.627 0.232 1.0 O O11 1 0.230 0.911 0.232 1.0 O O12 1 0.770 0.089 0.768 1.0 O O13 1 0.089 0.373 0.768 1.0 O O14 1 0.627 0.230 0.232 1.0 [/CIF]

Fe2TiGa

Fm-3m

cubic

Fe2TiGa is Heusler structured and crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Fe(1) and six equivalent Ga(1) atoms. Fe(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(1) and four equivalent Ga(1) atoms. Ga(1) is bonded in a 14-coordinate geometry to six equivalent Ti(1) and eight equivalent Fe(1) atoms.

Fe2TiGa is Heusler structured and crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Fe(1) and six equivalent Ga(1) atoms. All Ti(1)-Fe(1) bond lengths are 2.51 Å. All Ti(1)-Ga(1) bond lengths are 2.89 Å. Fe(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(1) and four equivalent Ga(1) atoms. All Fe(1)-Ga(1) bond lengths are 2.51 Å. Ga(1) is bonded in a 14-coordinate geometry to six equivalent Ti(1) and eight equivalent Fe(1) atoms.

[CIF] data_TiGaFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.093 _cell_length_b 4.093 _cell_length_c 4.088 _cell_angle_alpha 60.052 _cell_angle_beta 60.053 _cell_angle_gamma 59.949 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGaFe2 _chemical_formula_sum 'Ti1 Ga1 Fe2' _cell_volume 48.440 _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 Ga Ga1 1 1.000 1.000 0.000 1.0 Fe Fe2 1 0.250 0.250 0.250 1.0 Fe Fe3 1 0.750 0.750 0.750 1.0 [/CIF]

MgYb2Cr2O8

P1

triclinic

MgYb2Cr2O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(7), and one O(8) atom. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the second Yb site, Yb(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(6), and one O(7) atom. In the second Cr site, Cr(2) is bonded in a tetrahedral geometry to one O(1), one O(4), one O(5), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Yb(1), one Yb(2), and one Cr(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one Yb(1), one Yb(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Yb(1), one Yb(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Yb(1), one Yb(2), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mg(1), one Yb(1), one Yb(2), and one Cr(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Mg(1), one Yb(1), one Yb(2), and one Cr(2) atom.

MgYb2Cr2O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(7), and one O(8) atom. The Mg(1)-O(1) bond length is 1.97 Å. The Mg(1)-O(2) bond length is 2.00 Å. The Mg(1)-O(3) bond length is 2.67 Å. The Mg(1)-O(7) bond length is 1.99 Å. The Mg(1)-O(8) bond length is 1.97 Å. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Yb(1)-O(1) bond length is 2.52 Å. The Yb(1)-O(2) bond length is 2.45 Å. The Yb(1)-O(3) bond length is 2.40 Å. The Yb(1)-O(4) bond length is 2.39 Å. The Yb(1)-O(5) bond length is 2.39 Å. The Yb(1)-O(6) bond length is 2.39 Å. The Yb(1)-O(7) bond length is 2.45 Å. The Yb(1)-O(8) bond length is 2.55 Å. In the second Yb site, Yb(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Yb(2)-O(1) bond length is 2.56 Å. The Yb(2)-O(2) bond length is 2.41 Å. The Yb(2)-O(3) bond length is 2.56 Å. The Yb(2)-O(4) bond length is 2.30 Å. The Yb(2)-O(5) bond length is 2.30 Å. The Yb(2)-O(6) bond length is 2.55 Å. The Yb(2)-O(7) bond length is 2.41 Å. The Yb(2)-O(8) bond length is 2.56 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(6), and one O(7) atom. The Cr(1)-O(2) bond length is 1.79 Å. The Cr(1)-O(3) bond length is 1.69 Å. The Cr(1)-O(6) bond length is 1.68 Å. The Cr(1)-O(7) bond length is 1.79 Å. In the second Cr site, Cr(2) is bonded in a tetrahedral geometry to one O(1), one O(4), one O(5), and one O(8) atom. The Cr(2)-O(1) bond length is 1.76 Å. The Cr(2)-O(4) bond length is 1.69 Å. The Cr(2)-O(5) bond length is 1.70 Å. The Cr(2)-O(8) bond length is 1.76 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Yb(1), one Yb(2), and one Cr(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one Yb(1), one Yb(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Yb(1), one Yb(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Yb(1), one Yb(2), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mg(1), one Yb(1), one Yb(2), and one Cr(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Mg(1), one Yb(1), one Yb(2), and one Cr(2) atom.

[CIF] data_Yb2MgCr2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.039 _cell_length_b 6.064 _cell_length_c 6.214 _cell_angle_alpha 105.516 _cell_angle_beta 105.237 _cell_angle_gamma 117.672 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2MgCr2O8 _chemical_formula_sum 'Yb2 Mg1 Cr2 O8' _cell_volume 173.075 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.130 0.871 0.252 1.0 Yb Yb1 1 0.847 0.153 0.750 1.0 Mg Mg2 1 0.129 0.858 0.751 1.0 Cr Cr3 1 0.398 0.603 0.750 1.0 Cr Cr4 1 0.622 0.377 0.249 1.0 O O5 1 0.804 0.735 0.450 1.0 O O6 1 0.355 0.796 0.588 1.0 O O7 1 0.749 0.792 0.918 1.0 O O8 1 0.792 0.378 0.072 1.0 O O9 1 0.623 0.210 0.429 1.0 O O10 1 0.205 0.254 0.579 1.0 O O11 1 0.205 0.644 0.915 1.0 O O12 1 0.264 0.194 0.048 1.0 [/CIF]

La3(B2N4)

Immm

orthorhombic

La3(B2N4) crystallizes in the orthorhombic Immm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to six equivalent N(1) atoms. In the second La site, La(2) is bonded in a distorted body-centered cubic geometry to eight equivalent N(1) atoms. B(1) is bonded in a bent 120 degrees geometry to two equivalent N(1) atoms. N(1) is bonded in a distorted single-bond geometry to two equivalent La(2), three equivalent La(1), and one B(1) atom.

La3(B2N4) crystallizes in the orthorhombic Immm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to six equivalent N(1) atoms. There are two shorter (2.55 Å) and four longer (2.61 Å) La(1)-N(1) bond lengths. In the second La site, La(2) is bonded in a distorted body-centered cubic geometry to eight equivalent N(1) atoms. All La(2)-N(1) bond lengths are 2.73 Å. B(1) is bonded in a bent 120 degrees geometry to two equivalent N(1) atoms. Both B(1)-N(1) bond lengths are 1.48 Å. N(1) is bonded in a distorted single-bond geometry to two equivalent La(2), three equivalent La(1), and one B(1) atom.

[CIF] data_La3(BN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.629 _cell_length_b 6.413 _cell_length_c 6.620 _cell_angle_alpha 118.971 _cell_angle_beta 105.918 _cell_angle_gamma 89.999 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3(BN2)2 _chemical_formula_sum 'La3 B2 N4' _cell_volume 128.017 _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 0.201 0.701 0.402 1.0 La La1 1 0.000 0.000 0.000 1.0 La La2 1 0.799 0.299 0.598 1.0 B B3 1 0.500 0.358 0.000 1.0 B B4 1 0.500 0.642 1.000 1.0 N N5 1 0.617 0.363 0.235 1.0 N N6 1 0.383 0.128 0.765 1.0 N N7 1 0.383 0.637 0.765 1.0 N N8 1 0.617 0.872 0.235 1.0 [/CIF]

Dy2OsZn

Fm-3m

cubic

Dy2OsZn is Heusler structured and crystallizes in the cubic Fm-3m space group. Dy(1) is bonded in a body-centered cubic geometry to four equivalent Os(1) and four equivalent Zn(1) atoms. Os(1) is bonded in a body-centered cubic geometry to eight equivalent Dy(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Dy(1) atoms.

Dy2OsZn is Heusler structured and crystallizes in the cubic Fm-3m space group. Dy(1) is bonded in a body-centered cubic geometry to four equivalent Os(1) and four equivalent Zn(1) atoms. All Dy(1)-Os(1) bond lengths are 3.01 Å. All Dy(1)-Zn(1) bond lengths are 3.01 Å. Os(1) is bonded in a body-centered cubic geometry to eight equivalent Dy(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Dy(1) atoms.

[CIF] data_Dy2ZnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.912 _cell_length_b 4.912 _cell_length_c 4.912 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2ZnOs _chemical_formula_sum 'Dy2 Zn1 Os1' _cell_volume 83.818 _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 0.750 0.750 0.750 1.0 Dy Dy1 1 0.250 0.250 0.250 1.0 Zn Zn2 1 0.000 0.000 0.000 1.0 Os Os3 1 0.500 0.500 0.500 1.0 [/CIF]

Li6MnAlO6

C2/c

monoclinic

Li6MnAlO6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-58°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-62°. In the third Li site, Li(3) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-52°. Mn(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(2)O4 tetrahedra, and edges with two equivalent Li(3)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), one Mn(1), and one Al(1) atom. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), and one Al(1) atom to form distorted edge-sharing OLi4MnAl pentagonal pyramids. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), one Mn(1), and one Al(1) atom.

Li6MnAlO6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-58°. The Li(1)-O(1) bond length is 1.93 Å. The Li(1)-O(3) bond length is 1.93 Å. There is one shorter (2.00 Å) and one longer (2.08 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-62°. The Li(2)-O(2) bond length is 1.97 Å. The Li(2)-O(3) bond length is 1.88 Å. There is one shorter (1.95 Å) and one longer (2.15 Å) Li(2)-O(1) bond length. In the third Li site, Li(3) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-52°. The Li(3)-O(1) bond length is 1.92 Å. The Li(3)-O(2) bond length is 1.93 Å. There is one shorter (1.92 Å) and one longer (1.97 Å) Li(3)-O(3) bond length. Mn(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Mn(1)-O(1) bond lengths are 2.01 Å. Both Mn(1)-O(2) bond lengths are 2.00 Å. Both Mn(1)-O(3) bond lengths are 2.34 Å. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(2)O4 tetrahedra, and edges with two equivalent Li(3)O4 tetrahedra. Both Al(1)-O(1) bond lengths are 2.11 Å. Both Al(1)-O(2) bond lengths are 1.98 Å. Both Al(1)-O(3) bond lengths are 1.88 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), one Mn(1), and one Al(1) atom. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), and one Al(1) atom to form distorted edge-sharing OLi4MnAl pentagonal pyramids. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), one Mn(1), and one Al(1) atom.

[CIF] data_Li6MnAlO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.354 _cell_length_b 5.354 _cell_length_c 9.796 _cell_angle_alpha 88.615 _cell_angle_beta 88.615 _cell_angle_gamma 116.817 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6MnAlO6 _chemical_formula_sum 'Li12 Mn2 Al2 O12' _cell_volume 250.318 _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 0.684 0.060 0.078 1.0 Li Li1 1 0.620 0.932 0.581 1.0 Li Li2 1 0.315 0.373 0.573 1.0 Li Li3 1 0.380 0.068 0.419 1.0 Li Li4 1 0.373 0.315 0.073 1.0 Li Li5 1 0.316 0.940 0.922 1.0 Li Li6 1 0.068 0.380 0.919 1.0 Li Li7 1 0.932 0.620 0.081 1.0 Li Li8 1 0.060 0.684 0.578 1.0 Li Li9 1 0.940 0.316 0.422 1.0 Li Li10 1 0.685 0.627 0.427 1.0 Li Li11 1 0.627 0.685 0.927 1.0 Mn Mn12 1 0.003 0.997 0.250 1.0 Mn Mn13 1 0.997 0.003 0.750 1.0 Al Al14 1 0.661 0.339 0.750 1.0 Al Al15 1 0.339 0.661 0.250 1.0 O O16 1 0.666 0.958 0.362 1.0 O O17 1 0.718 0.064 0.867 1.0 O O18 1 0.315 0.375 0.373 1.0 O O19 1 0.282 0.936 0.133 1.0 O O20 1 0.334 0.042 0.638 1.0 O O21 1 0.375 0.315 0.873 1.0 O O22 1 0.958 0.666 0.862 1.0 O O23 1 0.936 0.282 0.633 1.0 O O24 1 0.064 0.718 0.367 1.0 O O25 1 0.042 0.334 0.138 1.0 O O26 1 0.625 0.685 0.127 1.0 O O27 1 0.685 0.625 0.627 1.0 [/CIF]

CaW6NCl18

P6_3/m

hexagonal

CaW6NCl18 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded to six equivalent Cl(4) atoms to form CaCl6 octahedra that share corners with six equivalent W(1)NCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. W(1) is bonded to one N(1), one Cl(1), one Cl(3), one Cl(4), and two equivalent Cl(2) atoms to form distorted WNCl5 octahedra that share a cornercorner with one Ca(1)Cl6 octahedra, corners with two equivalent W(1)NCl5 octahedra, edges with two equivalent W(1)NCl5 octahedra, and a faceface with one W(1)NCl5 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. N(1) is bonded in a distorted pentagonal pyramidal geometry to six equivalent W(1) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(3) is bonded in an L-shaped geometry to two equivalent W(1) atoms. In the second Cl site, Cl(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one W(1) atom. In the third Cl site, Cl(1) is bonded in a distorted L-shaped geometry to two equivalent W(1) atoms. In the fourth Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent W(1) atoms.

CaW6NCl18 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded to six equivalent Cl(4) atoms to form CaCl6 octahedra that share corners with six equivalent W(1)NCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca(1)-Cl(4) bond lengths are 2.82 Å. W(1) is bonded to one N(1), one Cl(1), one Cl(3), one Cl(4), and two equivalent Cl(2) atoms to form distorted WNCl5 octahedra that share a cornercorner with one Ca(1)Cl6 octahedra, corners with two equivalent W(1)NCl5 octahedra, edges with two equivalent W(1)NCl5 octahedra, and a faceface with one W(1)NCl5 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. The W(1)-N(1) bond length is 2.18 Å. The W(1)-Cl(1) bond length is 2.47 Å. The W(1)-Cl(3) bond length is 2.46 Å. The W(1)-Cl(4) bond length is 2.49 Å. There is one shorter (2.40 Å) and one longer (2.41 Å) W(1)-Cl(2) bond length. N(1) is bonded in a distorted pentagonal pyramidal geometry to six equivalent W(1) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(3) is bonded in an L-shaped geometry to two equivalent W(1) atoms. In the second Cl site, Cl(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one W(1) atom. In the third Cl site, Cl(1) is bonded in a distorted L-shaped geometry to two equivalent W(1) atoms. In the fourth Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent W(1) atoms.

[CIF] data_CaW6NCl18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.085 _cell_length_b 9.085 _cell_length_c 18.193 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaW6NCl18 _chemical_formula_sum 'Ca2 W12 N2 Cl36' _cell_volume 1300.415 _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 0.000 0.000 0.000 1.0 Ca Ca1 1 0.000 0.000 0.500 1.0 W W2 1 0.816 0.299 0.835 1.0 W W3 1 0.184 0.701 0.165 1.0 W W4 1 0.483 0.184 0.835 1.0 W W5 1 0.184 0.701 0.335 1.0 W W6 1 0.517 0.816 0.165 1.0 W W7 1 0.816 0.299 0.665 1.0 W W8 1 0.701 0.517 0.835 1.0 W W9 1 0.517 0.816 0.335 1.0 W W10 1 0.299 0.483 0.165 1.0 W W11 1 0.483 0.184 0.665 1.0 W W12 1 0.299 0.483 0.335 1.0 W W13 1 0.701 0.517 0.665 1.0 N N14 1 0.667 0.333 0.750 1.0 N N15 1 0.333 0.667 0.250 1.0 Cl Cl16 1 0.531 0.584 0.750 1.0 Cl Cl17 1 0.469 0.416 0.250 1.0 Cl Cl18 1 0.053 0.469 0.750 1.0 Cl Cl19 1 0.947 0.531 0.250 1.0 Cl Cl20 1 0.416 0.947 0.750 1.0 Cl Cl21 1 0.584 0.053 0.250 1.0 Cl Cl22 1 0.624 0.107 0.927 1.0 Cl Cl23 1 0.376 0.893 0.073 1.0 Cl Cl24 1 0.483 0.376 0.927 1.0 Cl Cl25 1 0.376 0.893 0.427 1.0 Cl Cl26 1 0.517 0.624 0.073 1.0 Cl Cl27 1 0.624 0.107 0.573 1.0 Cl Cl28 1 0.893 0.517 0.927 1.0 Cl Cl29 1 0.517 0.624 0.427 1.0 Cl Cl30 1 0.107 0.483 0.073 1.0 Cl Cl31 1 0.483 0.376 0.573 1.0 Cl Cl32 1 0.107 0.483 0.427 1.0 Cl Cl33 1 0.893 0.517 0.573 1.0 Cl Cl34 1 0.798 0.081 0.750 1.0 Cl Cl35 1 0.202 0.919 0.250 1.0 Cl Cl36 1 0.283 0.202 0.750 1.0 Cl Cl37 1 0.717 0.798 0.250 1.0 Cl Cl38 1 0.919 0.717 0.750 1.0 Cl Cl39 1 0.081 0.283 0.250 1.0 Cl Cl40 1 0.746 0.776 0.902 1.0 Cl Cl41 1 0.254 0.224 0.098 1.0 Cl Cl42 1 0.030 0.254 0.902 1.0 Cl Cl43 1 0.254 0.224 0.402 1.0 Cl Cl44 1 0.970 0.746 0.098 1.0 Cl Cl45 1 0.746 0.776 0.598 1.0 Cl Cl46 1 0.224 0.970 0.902 1.0 Cl Cl47 1 0.970 0.746 0.402 1.0 Cl Cl48 1 0.776 0.030 0.098 1.0 Cl Cl49 1 0.030 0.254 0.598 1.0 Cl Cl50 1 0.776 0.030 0.402 1.0 Cl Cl51 1 0.224 0.970 0.598 1.0 [/CIF]

Rh2CdIn

Fm-3m

cubic

Rh2CdIn is Heusler structured and crystallizes in the cubic Fm-3m space group. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Cd(1) and four equivalent In(1) atoms. Cd(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. In(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms.

Rh2CdIn is Heusler structured and crystallizes in the cubic Fm-3m space group. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Cd(1) and four equivalent In(1) atoms. All Rh(1)-Cd(1) bond lengths are 2.77 Å. All Rh(1)-In(1) bond lengths are 2.77 Å. Cd(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. In(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms.

[CIF] data_CdInRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.528 _cell_length_b 4.528 _cell_length_c 4.528 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdInRh2 _chemical_formula_sum 'Cd1 In1 Rh2' _cell_volume 65.662 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.250 0.250 0.250 1.0 In In1 1 0.750 0.750 0.750 1.0 Rh Rh2 1 0.000 0.000 0.000 1.0 Rh Rh3 1 0.500 0.500 0.500 1.0 [/CIF]

Pb(NS)2

P2_1/c

monoclinic

Pb(NS)2 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Pb(NS)2 clusters. Pb(1) is bonded in a 3-coordinate geometry to one N(2) and two equivalent S(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one Pb(1) and one S(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one N(1) atom. In the second S site, S(2) is bonded in a bent 120 degrees geometry to one N(1) and one N(2) atom.

Pb(NS)2 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Pb(NS)2 clusters. Pb(1) is bonded in a 3-coordinate geometry to one N(2) and two equivalent S(1) atoms. The Pb(1)-N(2) bond length is 2.27 Å. There is one shorter (2.78 Å) and one longer (2.93 Å) Pb(1)-S(1) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. The N(1)-S(1) bond length is 1.71 Å. The N(1)-S(2) bond length is 1.59 Å. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one Pb(1) and one S(2) atom. The N(2)-S(2) bond length is 1.52 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one N(1) atom. In the second S site, S(2) is bonded in a bent 120 degrees geometry to one N(1) and one N(2) atom.

[CIF] data_Pb(SN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.320 _cell_length_b 5.480 _cell_length_c 6.420 _cell_angle_alpha 86.237 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb(SN)2 _chemical_formula_sum 'Pb4 S8 N8' _cell_volume 608.034 _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 Pb Pb0 1 0.942 0.856 0.755 1.0 Pb Pb1 1 0.442 0.644 0.245 1.0 Pb Pb2 1 0.058 0.144 0.245 1.0 Pb Pb3 1 0.558 0.356 0.755 1.0 S S4 1 0.455 0.772 0.654 1.0 S S5 1 0.955 0.728 0.346 1.0 S S6 1 0.545 0.228 0.346 1.0 S S7 1 0.045 0.272 0.654 1.0 S S8 1 0.320 0.481 0.627 1.0 S S9 1 0.820 0.019 0.373 1.0 S S10 1 0.680 0.519 0.373 1.0 S S11 1 0.180 0.981 0.627 1.0 N N12 1 0.378 0.625 0.769 1.0 N N13 1 0.878 0.875 0.231 1.0 N N14 1 0.622 0.375 0.231 1.0 N N15 1 0.122 0.125 0.769 1.0 N N16 1 0.336 0.465 0.396 1.0 N N17 1 0.836 0.035 0.604 1.0 N N18 1 0.664 0.535 0.604 1.0 N N19 1 0.164 0.965 0.396 1.0 [/CIF]

YbEuHg2

Fm-3m

cubic

YbEuHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Hg(1) atoms. Eu(1) is bonded in a body-centered cubic geometry to eight equivalent Hg(1) atoms. Hg(1) is bonded in a body-centered cubic geometry to four equivalent Yb(1) and four equivalent Eu(1) atoms.

YbEuHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Hg(1) atoms. All Yb(1)-Hg(1) bond lengths are 3.27 Å. Eu(1) is bonded in a body-centered cubic geometry to eight equivalent Hg(1) atoms. All Eu(1)-Hg(1) bond lengths are 3.27 Å. Hg(1) is bonded in a body-centered cubic geometry to four equivalent Yb(1) and four equivalent Eu(1) atoms.

[CIF] data_YbEuHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.338 _cell_length_b 5.338 _cell_length_c 5.338 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbEuHg2 _chemical_formula_sum 'Yb1 Eu1 Hg2' _cell_volume 107.546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.000 1.0 Eu Eu1 1 0.500 0.500 0.500 1.0 Hg Hg2 1 0.250 0.250 0.250 1.0 Hg Hg3 1 0.750 0.750 0.750 1.0 [/CIF]

Pt5PbSi

P4/mmm

tetragonal

Pt5PbSi crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a distorted water-like geometry to two equivalent Pt(2), two equivalent Pb(1), and two equivalent Si(1) atoms. In the second Pt site, Pt(2) is bonded to eight equivalent Pt(1) and four equivalent Pb(1) atoms to form PtPt8Pb4 cuboctahedra that share corners with four equivalent Pt(2)Pt8Pb4 cuboctahedra, faces with four equivalent Pt(2)Pt8Pb4 cuboctahedra, and faces with four equivalent Pb(1)Pt12 cuboctahedra. Pb(1) is bonded to four equivalent Pt(2) and eight equivalent Pt(1) atoms to form PbPt12 cuboctahedra that share corners with four equivalent Pb(1)Pt12 cuboctahedra, faces with four equivalent Pt(2)Pt8Pb4 cuboctahedra, and faces with four equivalent Pb(1)Pt12 cuboctahedra. Si(1) is bonded in a body-centered cubic geometry to eight equivalent Pt(1) atoms.

Pt5PbSi crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a distorted water-like geometry to two equivalent Pt(2), two equivalent Pb(1), and two equivalent Si(1) atoms. Both Pt(1)-Pt(2) bond lengths are 2.96 Å. Both Pt(1)-Pb(1) bond lengths are 2.96 Å. Both Pt(1)-Si(1) bond lengths are 2.45 Å. In the second Pt site, Pt(2) is bonded to eight equivalent Pt(1) and four equivalent Pb(1) atoms to form PtPt8Pb4 cuboctahedra that share corners with four equivalent Pt(2)Pt8Pb4 cuboctahedra, faces with four equivalent Pt(2)Pt8Pb4 cuboctahedra, and faces with four equivalent Pb(1)Pt12 cuboctahedra. All Pt(2)-Pb(1) bond lengths are 2.83 Å. Pb(1) is bonded to four equivalent Pt(2) and eight equivalent Pt(1) atoms to form PbPt12 cuboctahedra that share corners with four equivalent Pb(1)Pt12 cuboctahedra, faces with four equivalent Pt(2)Pt8Pb4 cuboctahedra, and faces with four equivalent Pb(1)Pt12 cuboctahedra. Si(1) is bonded in a body-centered cubic geometry to eight equivalent Pt(1) atoms.

[CIF] data_SiPt5Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.001 _cell_length_b 4.001 _cell_length_c 7.213 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiPt5Pb _chemical_formula_sum 'Si1 Pt5 Pb1' _cell_volume 115.467 _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 Si Si0 1 0.000 0.000 0.500 1.0 Pt Pt1 1 0.000 0.500 0.303 1.0 Pt Pt2 1 0.000 0.500 0.697 1.0 Pt Pt3 1 0.500 0.000 0.303 1.0 Pt Pt4 1 0.500 0.000 0.697 1.0 Pt Pt5 1 0.000 0.000 0.000 1.0 Pb Pb6 1 0.500 0.500 0.000 1.0 [/CIF]

Dy6Co2In

Immm

orthorhombic

Dy6Co2In crystallizes in the orthorhombic Immm space group. There are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one In(1), and one In(2) atom. In the second Dy site, Dy(2) is bonded in a 4-coordinate geometry to one Co(1), two equivalent Co(2), one In(1), and one In(2) atom. In the third Dy site, Dy(3) is bonded in a 4-coordinate geometry to one Co(2), two equivalent Co(1), and one In(1) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 8-coordinate geometry to two equivalent Dy(1), two equivalent Dy(2), and four equivalent Dy(3) atoms. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to two equivalent Dy(1), two equivalent Dy(3), four equivalent Dy(2), and one Co(2) atom. There are two inequivalent In sites. In the first In site, In(1) is bonded in a cuboctahedral geometry to four equivalent Dy(1), four equivalent Dy(2), and four equivalent Dy(3) atoms. In the second In site, In(2) is bonded in a distorted body-centered cubic geometry to four equivalent Dy(1) and four equivalent Dy(2) atoms.

Dy6Co2In crystallizes in the orthorhombic Immm space group. There are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one In(1), and one In(2) atom. The Dy(1)-Co(1) bond length is 2.65 Å. The Dy(1)-Co(2) bond length is 3.23 Å. The Dy(1)-In(1) bond length is 3.30 Å. The Dy(1)-In(2) bond length is 3.06 Å. In the second Dy site, Dy(2) is bonded in a 4-coordinate geometry to one Co(1), two equivalent Co(2), one In(1), and one In(2) atom. The Dy(2)-Co(1) bond length is 3.07 Å. Both Dy(2)-Co(2) bond lengths are 2.89 Å. The Dy(2)-In(1) bond length is 3.66 Å. The Dy(2)-In(2) bond length is 3.21 Å. In the third Dy site, Dy(3) is bonded in a 4-coordinate geometry to one Co(2), two equivalent Co(1), and one In(1) atom. The Dy(3)-Co(2) bond length is 2.74 Å. Both Dy(3)-Co(1) bond lengths are 2.90 Å. The Dy(3)-In(1) bond length is 3.38 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 8-coordinate geometry to two equivalent Dy(1), two equivalent Dy(2), and four equivalent Dy(3) atoms. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to two equivalent Dy(1), two equivalent Dy(3), four equivalent Dy(2), and one Co(2) atom. The Co(2)-Co(2) bond length is 2.21 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a cuboctahedral geometry to four equivalent Dy(1), four equivalent Dy(2), and four equivalent Dy(3) atoms. In the second In site, In(2) is bonded in a distorted body-centered cubic geometry to four equivalent Dy(1) and four equivalent Dy(2) atoms.

[CIF] data_Dy6InCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.343 _cell_length_b 8.343 _cell_length_c 8.343 _cell_angle_alpha 112.045 _cell_angle_beta 108.982 _cell_angle_gamma 107.421 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy6InCo2 _chemical_formula_sum 'Dy12 In2 Co4' _cell_volume 446.257 _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 Dy Dy0 1 0.441 0.234 0.206 1.0 Dy Dy1 1 0.559 0.766 0.794 1.0 Dy Dy2 1 0.028 0.234 0.794 1.0 Dy Dy3 1 0.972 0.766 0.206 1.0 Dy Dy4 1 0.184 0.286 0.470 1.0 Dy Dy5 1 0.816 0.714 0.530 1.0 Dy Dy6 1 0.184 0.714 0.898 1.0 Dy Dy7 1 0.816 0.286 0.102 1.0 Dy Dy8 1 0.326 0.638 0.312 1.0 Dy Dy9 1 0.674 0.362 0.688 1.0 Dy Dy10 1 0.326 0.014 0.688 1.0 Dy Dy11 1 0.674 0.986 0.312 1.0 In In12 1 0.500 0.500 0.000 1.0 In In13 1 0.000 1.000 0.000 1.0 Co Co14 1 0.340 1.000 0.340 1.0 Co Co15 1 0.660 1.000 0.660 1.0 Co Co16 1 0.112 0.612 0.500 1.0 Co Co17 1 0.888 0.388 0.500 1.0 [/CIF]

K2CuSbCl6

Fm-3m

cubic

K2CuSbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent Cl(1) atoms to form KCl12 cuboctahedra that share corners with twelve equivalent K(1)Cl12 cuboctahedra, faces with six equivalent K(1)Cl12 cuboctahedra, faces with four equivalent Cu(1)Cl6 octahedra, and faces with four equivalent Sb(1)Cl6 octahedra. Cu(1) is bonded to six equivalent Cl(1) atoms to form CuCl6 octahedra that share corners with six equivalent Sb(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to six equivalent Cl(1) atoms to form SbCl6 octahedra that share corners with six equivalent Cu(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a distorted linear geometry to four equivalent K(1), one Cu(1), and one Sb(1) atom.

K2CuSbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent Cl(1) atoms to form KCl12 cuboctahedra that share corners with twelve equivalent K(1)Cl12 cuboctahedra, faces with six equivalent K(1)Cl12 cuboctahedra, faces with four equivalent Cu(1)Cl6 octahedra, and faces with four equivalent Sb(1)Cl6 octahedra. All K(1)-Cl(1) bond lengths are 3.66 Å. Cu(1) is bonded to six equivalent Cl(1) atoms to form CuCl6 octahedra that share corners with six equivalent Sb(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Cu(1)-Cl(1) bond lengths are 2.50 Å. Sb(1) is bonded to six equivalent Cl(1) atoms to form SbCl6 octahedra that share corners with six equivalent Cu(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sb(1)-Cl(1) bond lengths are 2.67 Å. Cl(1) is bonded in a distorted linear geometry to four equivalent K(1), one Cu(1), and one Sb(1) atom.

[CIF] data_K2CuSbCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.321 _cell_length_b 7.321 _cell_length_c 7.321 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CuSbCl6 _chemical_formula_sum 'K2 Cu1 Sb1 Cl6' _cell_volume 277.454 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.750 0.750 0.750 1.0 K K1 1 0.250 0.250 0.250 1.0 Cu Cu2 1 0.500 0.500 0.500 1.0 Sb Sb3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.742 0.258 0.258 1.0 Cl Cl5 1 0.258 0.258 0.742 1.0 Cl Cl6 1 0.258 0.742 0.742 1.0 Cl Cl7 1 0.258 0.742 0.258 1.0 Cl Cl8 1 0.742 0.258 0.742 1.0 Cl Cl9 1 0.742 0.742 0.258 1.0 [/CIF]

Co3Zn2O8

P1

triclinic

Co3Zn2O8 crystallizes in the triclinic P1 space group. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(11), one O(13), one O(15), one O(4), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, a cornercorner with one Zn(4)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, an edgeedge with one Zn(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Co site, Co(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(2), and one O(3) atom to form CoO6 octahedra that share corners with two equivalent Zn(2)O6 octahedra, a cornercorner with one Zn(3)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, an edgeedge with one Zn(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(13), one O(15), one O(5), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, a cornercorner with one Zn(4)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, an edgeedge with one Zn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the fourth Co site, Co(4) is bonded to one O(12), one O(14), one O(16), one O(2), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Zn(2)O6 octahedra, a cornercorner with one Zn(3)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, an edgeedge with one Zn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the fifth Co site, Co(5) is bonded to one O(10), one O(12), one O(16), one O(3), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Zn(2)O6 octahedra, a cornercorner with one Zn(3)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, an edgeedge with one Zn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the sixth Co site, Co(6) is bonded to one O(11), one O(13), one O(4), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, a cornercorner with one Zn(4)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, an edgeedge with one Zn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(10), one O(14), one O(4), one O(5), and one O(7) atom to form ZnO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, corners with three equivalent Zn(4)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and an edgeedge with one Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Zn site, Zn(2) is bonded to one O(15), one O(2), one O(3), one O(6), one O(8), and one O(9) atom to form ZnO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, corners with three equivalent Zn(3)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, and an edgeedge with one Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the third Zn site, Zn(3) is bonded to one O(15), one O(16), one O(8), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, and corners with three equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. In the fourth Zn site, Zn(4) is bonded to one O(10), one O(13), one O(14), and one O(7) atom to form ZnO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, and corners with three equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one Zn(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2), one Co(5), and one Zn(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(1), one Co(6), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(3), one Co(6), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Co(4), one Co(5), and one Zn(2) atom. In the seventh O site, O(7) is bonded to one Co(4), one Co(5), one Zn(1), and one Zn(4) atom to form a mixture of edge and corner-sharing OZn2Co2 tetrahedra. In the eighth O site, O(8) is bonded to one Co(3), one Co(6), one Zn(2), and one Zn(3) atom to form a mixture of edge and corner-sharing OZn2Co2 tetrahedra. In the ninth O site, O(9) is bonded to one Co(1), one Co(6), one Zn(2), and one Zn(3) atom to form a mixture of distorted edge and corner-sharing OZn2Co2 tetrahedra. In the tenth O site, O(10) is bonded to one Co(2), one Co(5), one Zn(1), and one Zn(4) atom to form a mixture of distorted edge and corner-sharing OZn2Co2 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(6) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Co(2), one Co(4), and one Co(5) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Co(1), one Co(3), one Co(6), and one Zn(4) atom. In the fourteenth O site, O(14) is bonded to one Co(2), one Co(4), one Zn(1), and one Zn(4) atom to form a mixture of edge and corner-sharing OZn2Co2 tetrahedra. In the fifteenth O site, O(15) is bonded to one Co(1), one Co(3), one Zn(2), and one Zn(3) atom to form a mixture of distorted edge and corner-sharing OZn2Co2 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Co(2), one Co(4), one Co(5), and one Zn(3) atom.

Co3Zn2O8 crystallizes in the triclinic P1 space group. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(11), one O(13), one O(15), one O(4), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, a cornercorner with one Zn(4)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, an edgeedge with one Zn(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. The Co(1)-O(1) bond length is 1.79 Å. The Co(1)-O(11) bond length is 2.10 Å. The Co(1)-O(13) bond length is 2.11 Å. The Co(1)-O(15) bond length is 1.84 Å. The Co(1)-O(4) bond length is 1.90 Å. The Co(1)-O(9) bond length is 1.96 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(2), and one O(3) atom to form CoO6 octahedra that share corners with two equivalent Zn(2)O6 octahedra, a cornercorner with one Zn(3)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, an edgeedge with one Zn(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. The Co(2)-O(10) bond length is 1.94 Å. The Co(2)-O(12) bond length is 2.04 Å. The Co(2)-O(14) bond length is 1.93 Å. The Co(2)-O(16) bond length is 2.08 Å. The Co(2)-O(2) bond length is 1.84 Å. The Co(2)-O(3) bond length is 1.86 Å. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(13), one O(15), one O(5), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, a cornercorner with one Zn(4)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, an edgeedge with one Zn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. The Co(3)-O(1) bond length is 1.98 Å. The Co(3)-O(11) bond length is 1.84 Å. The Co(3)-O(13) bond length is 1.92 Å. The Co(3)-O(15) bond length is 2.14 Å. The Co(3)-O(5) bond length is 1.84 Å. The Co(3)-O(8) bond length is 1.94 Å. In the fourth Co site, Co(4) is bonded to one O(12), one O(14), one O(16), one O(2), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Zn(2)O6 octahedra, a cornercorner with one Zn(3)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, an edgeedge with one Zn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. The Co(4)-O(12) bond length is 1.89 Å. The Co(4)-O(14) bond length is 1.91 Å. The Co(4)-O(16) bond length is 1.95 Å. The Co(4)-O(2) bond length is 1.85 Å. The Co(4)-O(6) bond length is 1.85 Å. The Co(4)-O(7) bond length is 1.93 Å. In the fifth Co site, Co(5) is bonded to one O(10), one O(12), one O(16), one O(3), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Zn(2)O6 octahedra, a cornercorner with one Zn(3)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, an edgeedge with one Zn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. The Co(5)-O(10) bond length is 1.90 Å. The Co(5)-O(12) bond length is 1.89 Å. The Co(5)-O(16) bond length is 1.95 Å. The Co(5)-O(3) bond length is 1.84 Å. The Co(5)-O(6) bond length is 1.84 Å. The Co(5)-O(7) bond length is 1.94 Å. In the sixth Co site, Co(6) is bonded to one O(11), one O(13), one O(4), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, a cornercorner with one Zn(4)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, an edgeedge with one Zn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. The Co(6)-O(11) bond length is 1.88 Å. The Co(6)-O(13) bond length is 1.95 Å. The Co(6)-O(4) bond length is 1.82 Å. The Co(6)-O(5) bond length is 1.86 Å. The Co(6)-O(8) bond length is 1.93 Å. The Co(6)-O(9) bond length is 1.90 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(10), one O(14), one O(4), one O(5), and one O(7) atom to form ZnO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, corners with three equivalent Zn(4)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and an edgeedge with one Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. The Zn(1)-O(1) bond length is 2.05 Å. The Zn(1)-O(10) bond length is 2.19 Å. The Zn(1)-O(14) bond length is 2.15 Å. The Zn(1)-O(4) bond length is 2.07 Å. The Zn(1)-O(5) bond length is 2.07 Å. The Zn(1)-O(7) bond length is 2.15 Å. In the second Zn site, Zn(2) is bonded to one O(15), one O(2), one O(3), one O(6), one O(8), and one O(9) atom to form ZnO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, corners with three equivalent Zn(3)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, and an edgeedge with one Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. The Zn(2)-O(15) bond length is 2.11 Å. The Zn(2)-O(2) bond length is 2.11 Å. The Zn(2)-O(3) bond length is 2.06 Å. The Zn(2)-O(6) bond length is 2.08 Å. The Zn(2)-O(8) bond length is 2.18 Å. The Zn(2)-O(9) bond length is 2.17 Å. In the third Zn site, Zn(3) is bonded to one O(15), one O(16), one O(8), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, and corners with three equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. The Zn(3)-O(15) bond length is 1.94 Å. The Zn(3)-O(16) bond length is 1.97 Å. The Zn(3)-O(8) bond length is 1.96 Å. The Zn(3)-O(9) bond length is 1.95 Å. In the fourth Zn site, Zn(4) is bonded to one O(10), one O(13), one O(14), and one O(7) atom to form ZnO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, and corners with three equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. The Zn(4)-O(10) bond length is 1.95 Å. The Zn(4)-O(13) bond length is 1.98 Å. The Zn(4)-O(14) bond length is 1.95 Å. The Zn(4)-O(7) bond length is 1.96 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one Zn(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2), one Co(5), and one Zn(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(1), one Co(6), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(3), one Co(6), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Co(4), one Co(5), and one Zn(2) atom. In the seventh O site, O(7) is bonded to one Co(4), one Co(5), one Zn(1), and one Zn(4) atom to form a mixture of edge and corner-sharing OZn2Co2 tetrahedra. In the eighth O site, O(8) is bonded to one Co(3), one Co(6), one Zn(2), and one Zn(3) atom to form a mixture of edge and corner-sharing OZn2Co2 tetrahedra. In the ninth O site, O(9) is bonded to one Co(1), one Co(6), one Zn(2), and one Zn(3) atom to form a mixture of distorted edge and corner-sharing OZn2Co2 tetrahedra. In the tenth O site, O(10) is bonded to one Co(2), one Co(5), one Zn(1), and one Zn(4) atom to form a mixture of distorted edge and corner-sharing OZn2Co2 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(6) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Co(2), one Co(4), and one Co(5) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Co(1), one Co(3), one Co(6), and one Zn(4) atom. In the fourteenth O site, O(14) is bonded to one Co(2), one Co(4), one Zn(1), and one Zn(4) atom to form a mixture of edge and corner-sharing OZn2Co2 tetrahedra. In the fifteenth O site, O(15) is bonded to one Co(1), one Co(3), one Zn(2), and one Zn(3) atom to form a mixture of distorted edge and corner-sharing OZn2Co2 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Co(2), one Co(4), one Co(5), and one Zn(3) atom.

[CIF] data_Zn2Co3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.847 _cell_length_b 5.741 _cell_length_c 9.363 _cell_angle_alpha 90.020 _cell_angle_beta 89.334 _cell_angle_gamma 120.380 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2Co3O8 _chemical_formula_sum 'Zn4 Co6 O16' _cell_volume 271.138 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.664 0.336 0.028 1.0 Zn Zn1 1 0.334 0.667 0.530 1.0 Zn Zn2 1 0.667 0.338 0.425 1.0 Zn Zn3 1 0.326 0.661 0.922 1.0 Co Co4 1 0.669 0.836 0.244 1.0 Co Co5 1 0.838 0.162 0.745 1.0 Co Co6 1 0.158 0.322 0.241 1.0 Co Co7 1 0.837 0.673 0.744 1.0 Co Co8 1 0.330 0.164 0.745 1.0 Co Co9 1 0.163 0.833 0.245 1.0 O O10 1 0.818 0.138 0.138 1.0 O O11 1 0.690 0.844 0.646 1.0 O O12 1 0.164 0.319 0.652 1.0 O O13 1 0.849 0.680 0.152 1.0 O O14 1 0.313 0.158 0.144 1.0 O O15 1 0.156 0.845 0.645 1.0 O O16 1 0.521 0.483 0.861 1.0 O O17 1 0.039 0.514 0.362 1.0 O O18 1 0.472 0.965 0.358 1.0 O O19 1 0.514 0.036 0.857 1.0 O O20 1 0.031 0.017 0.353 1.0 O O21 1 0.013 0.990 0.855 1.0 O O22 1 0.309 0.652 0.133 1.0 O O23 1 0.958 0.483 0.859 1.0 O O24 1 0.504 0.545 0.367 1.0 O O25 1 0.660 0.341 0.634 1.0 [/CIF]

TcNO2

I4_1/amd

tetragonal

TcNO2 crystallizes in the tetragonal I4_1/amd space group. The structure consists of a TcNO2 framework. Tc(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. N(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tc(1) and one N(1) atom.

TcNO2 crystallizes in the tetragonal I4_1/amd space group. The structure consists of a TcNO2 framework. Tc(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. All Tc(1)-O(1) bond lengths are 2.02 Å. N(1) is bonded in a linear geometry to two equivalent O(1) atoms. Both N(1)-O(1) bond lengths are 1.69 Å. O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tc(1) and one N(1) atom.

[CIF] data_TcNO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.410 _cell_length_b 6.410 _cell_length_c 6.410 _cell_angle_alpha 125.894 _cell_angle_beta 125.894 _cell_angle_gamma 80.063 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcNO2 _chemical_formula_sum 'Tc4 N4 O8' _cell_volume 166.897 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 0.375 0.125 0.250 1.0 Tc Tc1 1 0.875 0.125 0.750 1.0 Tc Tc2 1 0.875 0.125 0.250 1.0 Tc Tc3 1 0.875 0.625 0.750 1.0 N N4 1 0.875 0.625 0.250 1.0 N N5 1 0.375 0.625 0.750 1.0 N N6 1 0.375 0.625 0.250 1.0 N N7 1 0.375 0.125 0.750 1.0 O O8 1 0.205 0.403 0.197 1.0 O O9 1 0.205 0.008 0.803 1.0 O O10 1 0.153 0.455 0.697 1.0 O O11 1 0.545 0.847 0.303 1.0 O O12 1 0.758 0.455 0.303 1.0 O O13 1 0.545 0.242 0.697 1.0 O O14 1 0.597 0.795 0.803 1.0 O O15 1 0.992 0.795 0.197 1.0 [/CIF]

LiNdP4O12

C2/c

monoclinic

LiNdP4O12 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) 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(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one P(2) atom. In the third O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(6) is bonded in a distorted single-bond geometry to one Li(1), one Nd(1), and one P(2) atom. In the fifth O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Nd(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Nd(1), and one P(1) atom.

LiNdP4O12 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. Both Li(1)-O(1) bond lengths are 2.00 Å. Both Li(1)-O(2) bond lengths are 2.00 Å. Both Li(1)-O(6) bond lengths are 2.57 Å. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Both Nd(1)-O(1) bond lengths are 2.47 Å. Both Nd(1)-O(2) bond lengths are 2.63 Å. Both Nd(1)-O(4) bond lengths are 2.42 Å. Both Nd(1)-O(6) bond lengths are 2.44 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing PO4 tetrahedra. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(3) bond length is 1.61 Å. The P(1)-O(5) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. The P(2)-O(3) bond length is 1.62 Å. The P(2)-O(4) bond length is 1.49 Å. The P(2)-O(5) bond length is 1.61 Å. The P(2)-O(6) bond length is 1.51 Å. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one P(2) atom. In the third O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(6) is bonded in a distorted single-bond geometry to one Li(1), one Nd(1), and one P(2) atom. In the fifth O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Nd(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Nd(1), and one P(1) atom.

[CIF] data_LiNd(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.206 _cell_length_b 9.206 _cell_length_c 10.212 _cell_angle_alpha 56.389 _cell_angle_beta 56.389 _cell_angle_gamma 45.875 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNd(PO3)4 _chemical_formula_sum 'Li2 Nd2 P8 O24' _cell_volume 496.563 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Li Li1 1 0.000 0.000 0.500 1.0 Nd Nd2 1 0.228 0.772 0.250 1.0 Nd Nd3 1 0.772 0.228 0.750 1.0 P P4 1 0.690 0.011 0.206 1.0 P P5 1 0.989 0.310 0.294 1.0 P P6 1 0.310 0.989 0.794 1.0 P P7 1 0.011 0.690 0.706 1.0 P P8 1 0.584 0.687 0.389 1.0 P P9 1 0.313 0.416 0.111 1.0 P P10 1 0.416 0.313 0.611 1.0 P P11 1 0.687 0.584 0.889 1.0 O O12 1 0.764 1.000 0.035 1.0 O O13 1 0.000 0.236 0.465 1.0 O O14 1 0.236 0.000 0.965 1.0 O O15 1 1.000 0.764 0.535 1.0 O O16 1 0.842 0.998 0.235 1.0 O O17 1 0.002 0.158 0.265 1.0 O O18 1 0.158 0.002 0.765 1.0 O O19 1 0.998 0.842 0.735 1.0 O O20 1 0.458 0.222 0.236 1.0 O O21 1 0.778 0.542 0.264 1.0 O O22 1 0.580 0.562 0.564 1.0 O O23 1 0.438 0.420 0.936 1.0 O O24 1 0.420 0.438 0.436 1.0 O O25 1 0.562 0.580 0.064 1.0 O O26 1 0.833 0.651 0.848 1.0 O O27 1 0.349 0.167 0.652 1.0 O O28 1 0.167 0.349 0.152 1.0 O O29 1 0.651 0.833 0.348 1.0 O O30 1 0.819 0.391 0.835 1.0 O O31 1 0.609 0.181 0.665 1.0 O O32 1 0.181 0.609 0.165 1.0 O O33 1 0.391 0.819 0.335 1.0 O O34 1 0.222 0.458 0.736 1.0 O O35 1 0.542 0.778 0.764 1.0 [/CIF]

RbMg6CrO8

P4/mmm

tetragonal

RbMg6CrO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. Rb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form RbO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Rb(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Rb(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Rb(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Rb(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Rb(1), one Mg(1), and four equivalent Mg(3) atoms to form ORbMg5 octahedra that share corners with six equivalent O(1)RbMg5 octahedra, edges with four equivalent O(2)Mg5Cr octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(3)Rb2Mg2Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Cr(1) atom to form OMg5Cr octahedra that share corners with six equivalent O(2)Mg5Cr octahedra, edges with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(3)Rb2Mg2Cr2 octahedra, and edges with four equivalent O(1)RbMg5 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to two equivalent Rb(1), two equivalent Mg(3), and two equivalent Cr(1) atoms to form ORb2Mg2Cr2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Rb2Mg2Cr2 octahedra, edges with four equivalent O(2)Mg5Cr octahedra, edges with four equivalent O(3)Rb2Mg2Cr2 octahedra, and edges with four equivalent O(1)RbMg5 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Rb2Mg2Cr2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)Mg5Cr octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(1)RbMg5 octahedra. The corner-sharing octahedra are not tilted.

RbMg6CrO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. Rb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form RbO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Rb(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Rb(1)-O(1) bond lengths are 2.48 Å. All Rb(1)-O(3) bond lengths are 2.25 Å. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Rb(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 1.94 Å. All Mg(1)-O(4) bond lengths are 2.25 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.27 Å. All Mg(2)-O(4) bond lengths are 2.25 Å. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Rb(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Mg(3)-O(3) bond length is 2.30 Å. The Mg(3)-O(4) bond length is 2.12 Å. Both Mg(3)-O(1) bond lengths are 2.26 Å. Both Mg(3)-O(2) bond lengths are 2.26 Å. Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Rb(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Cr(1)-O(2) bond lengths are 2.15 Å. All Cr(1)-O(3) bond lengths are 2.25 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Rb(1), one Mg(1), and four equivalent Mg(3) atoms to form ORbMg5 octahedra that share corners with six equivalent O(1)RbMg5 octahedra, edges with four equivalent O(2)Mg5Cr octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(3)Rb2Mg2Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Cr(1) atom to form OMg5Cr octahedra that share corners with six equivalent O(2)Mg5Cr octahedra, edges with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(3)Rb2Mg2Cr2 octahedra, and edges with four equivalent O(1)RbMg5 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to two equivalent Rb(1), two equivalent Mg(3), and two equivalent Cr(1) atoms to form ORb2Mg2Cr2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Rb2Mg2Cr2 octahedra, edges with four equivalent O(2)Mg5Cr octahedra, edges with four equivalent O(3)Rb2Mg2Cr2 octahedra, and edges with four equivalent O(1)RbMg5 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Rb2Mg2Cr2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)Mg5Cr octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(1)RbMg5 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_RbMg6CrO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.843 _cell_length_b 4.500 _cell_length_c 4.500 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMg6CrO8 _chemical_formula_sum 'Rb1 Mg6 Cr1 O8' _cell_volume 179.106 _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 Mg Mg1 1 0.500 0.000 0.000 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Mg Mg3 1 0.260 0.000 0.500 1.0 Mg Mg4 1 0.740 0.000 0.500 1.0 Mg Mg5 1 0.260 0.500 0.000 1.0 Mg Mg6 1 0.740 0.500 0.000 1.0 Cr Cr7 1 0.000 0.500 0.500 1.0 O O8 1 0.281 0.000 0.000 1.0 O O9 1 0.719 0.000 0.000 1.0 O O10 1 0.243 0.500 0.500 1.0 O O11 1 0.757 0.500 0.500 1.0 O O12 1 0.000 0.000 0.500 1.0 O O13 1 0.500 0.000 0.500 1.0 O O14 1 0.000 0.500 0.000 1.0 O O15 1 0.500 0.500 0.000 1.0 [/CIF]

Sr2EuBiO6

P2_1/c

monoclinic

Sr2EuBiO6 crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Eu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form EuO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Eu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Eu(1), and one Bi(1) atom to form distorted corner-sharing OSr2EuBi tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Eu(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Eu(1), and one Bi(1) atom.

Sr2EuBiO6 crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There is one shorter (2.53 Å) and one longer (2.60 Å) Sr(1)-O(1) bond length. There are a spread of Sr(1)-O(2) bond distances ranging from 2.57-3.11 Å. There are a spread of Sr(1)-O(3) bond distances ranging from 2.56-2.99 Å. Eu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form EuO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. Both Eu(1)-O(1) bond lengths are 2.33 Å. Both Eu(1)-O(2) bond lengths are 2.32 Å. Both Eu(1)-O(3) bond lengths are 2.30 Å. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Eu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. Both Bi(1)-O(1) bond lengths are 2.15 Å. Both Bi(1)-O(2) bond lengths are 2.15 Å. Both Bi(1)-O(3) bond lengths are 2.15 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Eu(1), and one Bi(1) atom to form distorted corner-sharing OSr2EuBi tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Eu(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Eu(1), and one Bi(1) atom.

[CIF] data_Sr2EuBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.973 _cell_length_b 6.165 _cell_length_c 8.555 _cell_angle_alpha 90.000 _cell_angle_beta 89.937 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2EuBiO6 _chemical_formula_sum 'Sr4 Eu2 Bi2 O12' _cell_volume 315.022 _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 Sr Sr0 1 0.014 0.450 0.253 1.0 Sr Sr1 1 0.986 0.550 0.747 1.0 Sr Sr2 1 0.486 0.950 0.247 1.0 Sr Sr3 1 0.514 0.050 0.753 1.0 Eu Eu4 1 0.000 0.000 0.500 1.0 Eu Eu5 1 0.500 0.500 0.000 1.0 Bi Bi6 1 0.000 0.000 0.000 1.0 Bi Bi7 1 0.500 0.500 0.500 1.0 O O8 1 0.899 0.044 0.239 1.0 O O9 1 0.101 0.956 0.761 1.0 O O10 1 0.601 0.544 0.261 1.0 O O11 1 0.399 0.456 0.739 1.0 O O12 1 0.193 0.716 0.058 1.0 O O13 1 0.807 0.284 0.942 1.0 O O14 1 0.307 0.216 0.442 1.0 O O15 1 0.693 0.784 0.558 1.0 O O16 1 0.290 0.194 0.048 1.0 O O17 1 0.710 0.806 0.952 1.0 O O18 1 0.210 0.694 0.452 1.0 O O19 1 0.790 0.306 0.548 1.0 [/CIF]

B13P

R3m

trigonal

B13P is T-50 Boron-derived structured and crystallizes in the trigonal R3m space group. There are five inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one B(4), one B(5), two equivalent B(2), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to one B(3), two equivalent B(1), two equivalent B(4), and one P(1) atom. In the third B site, B(3) is bonded in a 6-coordinate geometry to one B(2), one B(4), two equivalent B(1), and two equivalent B(3) atoms. In the fourth B site, B(4) is bonded in a 6-coordinate geometry to one B(1), one B(3), two equivalent B(2), and two equivalent B(4) atoms. In the fifth B site, B(5) is bonded in a tetrahedral geometry to three equivalent B(1) and one P(1) atom. P(1) is bonded in a tetrahedral geometry to one B(5) and three equivalent B(2) atoms.

B13P is T-50 Boron-derived structured and crystallizes in the trigonal R3m space group. There are five inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one B(4), one B(5), two equivalent B(2), and two equivalent B(3) atoms. The B(1)-B(4) bond length is 1.81 Å. The B(1)-B(5) bond length is 1.79 Å. Both B(1)-B(2) bond lengths are 1.78 Å. Both B(1)-B(3) bond lengths are 1.81 Å. In the second B site, B(2) is bonded in a 6-coordinate geometry to one B(3), two equivalent B(1), two equivalent B(4), and one P(1) atom. The B(2)-B(3) bond length is 1.79 Å. Both B(2)-B(4) bond lengths are 1.75 Å. The B(2)-P(1) bond length is 1.89 Å. In the third B site, B(3) is bonded in a 6-coordinate geometry to one B(2), one B(4), two equivalent B(1), and two equivalent B(3) atoms. The B(3)-B(4) bond length is 1.73 Å. Both B(3)-B(3) bond lengths are 1.85 Å. In the fourth B site, B(4) is bonded in a 6-coordinate geometry to one B(1), one B(3), two equivalent B(2), and two equivalent B(4) atoms. Both B(4)-B(4) bond lengths are 1.82 Å. In the fifth B site, B(5) is bonded in a tetrahedral geometry to three equivalent B(1) and one P(1) atom. The B(5)-P(1) bond length is 1.98 Å. P(1) is bonded in a tetrahedral geometry to one B(5) and three equivalent B(2) atoms.

[CIF] data_B13P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.185 _cell_length_b 5.185 _cell_length_c 5.185 _cell_angle_alpha 68.487 _cell_angle_beta 68.487 _cell_angle_gamma 68.487 _symmetry_Int_Tables_number 1 _chemical_formula_structural B13P _chemical_formula_sum 'B13 P1' _cell_volume 116.196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.195 0.694 0.195 1.0 B B1 1 0.195 0.195 0.694 1.0 B B2 1 0.694 0.195 0.195 1.0 B B3 1 0.814 0.290 0.814 1.0 B B4 1 0.814 0.814 0.290 1.0 B B5 1 0.290 0.814 0.814 1.0 B B6 1 0.011 0.328 0.011 1.0 B B7 1 0.011 0.011 0.328 1.0 B B8 1 0.328 0.011 0.011 1.0 B B9 1 0.989 0.677 0.989 1.0 B B10 1 0.989 0.989 0.677 1.0 B B11 1 0.677 0.989 0.989 1.0 B B12 1 0.413 0.413 0.413 1.0 P P13 1 0.581 0.581 0.581 1.0 [/CIF]

MnTa2O6

P2/c

monoclinic

MnTa2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms to form distorted TaO6 octahedra that share corners with three equivalent Ta(2)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, an edgeedge with one Ta(1)O6 octahedra, and an edgeedge with one Ta(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. In the second Ta site, Ta(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form TaO6 octahedra that share corners with two equivalent Ta(3)O6 octahedra, corners with six equivalent Ta(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the third Ta site, Ta(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with six equivalent Mn(1)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with three equivalent Ta(3)O6 octahedra, corners with five equivalent Ta(1)O6 octahedra, an edgeedge with one Ta(2)O6 octahedra, and an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ta(1) and one Mn(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ta(1), one Ta(3), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ta(3) and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Ta(3) atom.

MnTa2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms to form distorted TaO6 octahedra that share corners with three equivalent Ta(2)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, an edgeedge with one Ta(1)O6 octahedra, and an edgeedge with one Ta(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. The Ta(1)-O(1) bond length is 1.93 Å. The Ta(1)-O(3) bond length is 1.93 Å. The Ta(1)-O(5) bond length is 1.97 Å. The Ta(1)-O(6) bond length is 2.26 Å. There is one shorter (2.00 Å) and one longer (2.05 Å) Ta(1)-O(2) bond length. In the second Ta site, Ta(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form TaO6 octahedra that share corners with two equivalent Ta(3)O6 octahedra, corners with six equivalent Ta(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. Both Ta(2)-O(1) bond lengths are 2.00 Å. Both Ta(2)-O(5) bond lengths are 2.03 Å. Both Ta(2)-O(6) bond lengths are 2.01 Å. In the third Ta site, Ta(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with six equivalent Mn(1)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. Both Ta(3)-O(3) bond lengths are 2.13 Å. Both Ta(3)-O(4) bond lengths are 1.86 Å. Both Ta(3)-O(6) bond lengths are 2.11 Å. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with three equivalent Ta(3)O6 octahedra, corners with five equivalent Ta(1)O6 octahedra, an edgeedge with one Ta(2)O6 octahedra, and an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. The Mn(1)-O(1) bond length is 2.36 Å. The Mn(1)-O(2) bond length is 2.15 Å. The Mn(1)-O(3) bond length is 2.14 Å. The Mn(1)-O(5) bond length is 2.29 Å. There is one shorter (2.15 Å) and one longer (2.18 Å) Mn(1)-O(4) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ta(1) and one Mn(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ta(1), one Ta(3), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ta(3) and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Ta(3) atom.

[CIF] data_Ta2MnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.819 _cell_length_b 7.146 _cell_length_c 10.859 _cell_angle_alpha 75.623 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MnO6 _chemical_formula_sum 'Ta8 Mn4 O24' _cell_volume 437.403 _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 Ta Ta0 1 0.337 0.836 0.578 1.0 Ta Ta1 1 0.663 0.164 0.422 1.0 Ta Ta2 1 0.149 0.000 0.250 1.0 Ta Ta3 1 0.320 0.500 0.250 1.0 Ta Ta4 1 0.663 0.836 0.078 1.0 Ta Ta5 1 0.337 0.164 0.922 1.0 Ta Ta6 1 0.851 0.000 0.750 1.0 Ta Ta7 1 0.680 0.500 0.750 1.0 Mn Mn8 1 0.177 0.345 0.582 1.0 Mn Mn9 1 0.823 0.655 0.418 1.0 Mn Mn10 1 0.823 0.345 0.082 1.0 Mn Mn11 1 0.177 0.655 0.918 1.0 O O12 1 0.867 0.138 0.566 1.0 O O13 1 0.394 0.119 0.548 1.0 O O14 1 0.398 0.562 0.622 1.0 O O15 1 0.606 0.881 0.452 1.0 O O16 1 0.879 0.512 0.614 1.0 O O17 1 0.133 0.862 0.434 1.0 O O18 1 0.121 0.488 0.386 1.0 O O19 1 0.886 0.835 0.215 1.0 O O20 1 0.133 0.138 0.066 1.0 O O21 1 0.602 0.438 0.378 1.0 O O22 1 0.371 0.801 0.219 1.0 O O23 1 0.606 0.119 0.048 1.0 O O24 1 0.371 0.199 0.281 1.0 O O25 1 0.602 0.562 0.122 1.0 O O26 1 0.394 0.881 0.952 1.0 O O27 1 0.886 0.165 0.285 1.0 O O28 1 0.121 0.512 0.114 1.0 O O29 1 0.867 0.862 0.934 1.0 O O30 1 0.879 0.488 0.886 1.0 O O31 1 0.114 0.835 0.715 1.0 O O32 1 0.398 0.438 0.878 1.0 O O33 1 0.629 0.801 0.719 1.0 O O34 1 0.629 0.199 0.781 1.0 O O35 1 0.114 0.165 0.785 1.0 [/CIF]

Ca2V2O7

P-1

triclinic

Ca2V2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(3), and two equivalent O(7) atoms. In the second Ca site, Ca(2) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and two equivalent O(2) atoms to form distorted CaO7 pentagonal bipyramids that share corners with four equivalent V(2)O4 tetrahedra, corners with three equivalent V(1)O5 trigonal bipyramids, an edgeedge with one Ca(2)O7 pentagonal bipyramid, and an edgeedge with one V(1)O5 trigonal bipyramid. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one O(5), and two equivalent O(6) atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent Ca(2)O7 pentagonal bipyramids, a cornercorner with one V(2)O4 tetrahedra, an edgeedge with one Ca(2)O7 pentagonal bipyramid, and an edgeedge with one V(1)O5 trigonal bipyramid. In the second V site, V(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form VO4 tetrahedra that share corners with four equivalent Ca(2)O7 pentagonal bipyramids and a cornercorner with one V(1)O5 trigonal bipyramid. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(2) and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one V(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2) and two equivalent V(1) atoms. In the seventh O site, O(7) is bonded to one Ca(2), two equivalent Ca(1), and one V(2) atom to form distorted edge-sharing OCa3V tetrahedra.

Ca2V2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(3), and two equivalent O(7) atoms. The Ca(1)-O(1) bond length is 2.37 Å. The Ca(1)-O(4) bond length is 2.32 Å. Both Ca(1)-O(3) bond lengths are 2.38 Å. There is one shorter (2.42 Å) and one longer (2.50 Å) Ca(1)-O(7) bond length. In the second Ca site, Ca(2) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and two equivalent O(2) atoms to form distorted CaO7 pentagonal bipyramids that share corners with four equivalent V(2)O4 tetrahedra, corners with three equivalent V(1)O5 trigonal bipyramids, an edgeedge with one Ca(2)O7 pentagonal bipyramid, and an edgeedge with one V(1)O5 trigonal bipyramid. The Ca(2)-O(1) bond length is 2.43 Å. The Ca(2)-O(4) bond length is 2.32 Å. The Ca(2)-O(5) bond length is 2.51 Å. The Ca(2)-O(6) bond length is 2.35 Å. The Ca(2)-O(7) bond length is 2.39 Å. There is one shorter (2.40 Å) and one longer (2.42 Å) Ca(2)-O(2) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one O(5), and two equivalent O(6) atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent Ca(2)O7 pentagonal bipyramids, a cornercorner with one V(2)O4 tetrahedra, an edgeedge with one Ca(2)O7 pentagonal bipyramid, and an edgeedge with one V(1)O5 trigonal bipyramid. The V(1)-O(1) bond length is 1.67 Å. The V(1)-O(4) bond length is 1.69 Å. The V(1)-O(5) bond length is 2.03 Å. There is one shorter (1.86 Å) and one longer (1.87 Å) V(1)-O(6) bond length. In the second V site, V(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form VO4 tetrahedra that share corners with four equivalent Ca(2)O7 pentagonal bipyramids and a cornercorner with one V(1)O5 trigonal bipyramid. The V(2)-O(2) bond length is 1.70 Å. The V(2)-O(3) bond length is 1.71 Å. The V(2)-O(5) bond length is 1.75 Å. The V(2)-O(7) bond length is 1.74 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(2) and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one V(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2) and two equivalent V(1) atoms. In the seventh O site, O(7) is bonded to one Ca(2), two equivalent Ca(1), and one V(2) atom to form distorted edge-sharing OCa3V tetrahedra.

[CIF] data_Ca2V2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.677 _cell_length_b 6.960 _cell_length_c 7.036 _cell_angle_alpha 85.816 _cell_angle_beta 63.848 _cell_angle_gamma 82.725 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2V2O7 _chemical_formula_sum 'Ca4 V4 O14' _cell_volume 291.092 _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 0.264 0.552 0.262 1.0 Ca Ca1 1 0.736 0.448 0.738 1.0 Ca Ca2 1 0.744 0.841 0.330 1.0 Ca Ca3 1 0.256 0.159 0.670 1.0 V V4 1 0.725 0.949 0.845 1.0 V V5 1 0.275 0.051 0.155 1.0 V V6 1 0.198 0.667 0.766 1.0 V V7 1 0.802 0.333 0.234 1.0 O O8 1 0.754 0.785 0.671 1.0 O O9 1 0.246 0.215 0.329 1.0 O O10 1 0.360 0.820 0.578 1.0 O O11 1 0.640 0.180 0.422 1.0 O O12 1 0.345 0.554 0.897 1.0 O O13 1 0.655 0.446 0.103 1.0 O O14 1 0.889 0.130 0.738 1.0 O O15 1 0.111 0.870 0.262 1.0 O O16 1 0.049 0.200 0.063 1.0 O O17 1 0.951 0.800 0.937 1.0 O O18 1 0.462 0.097 0.870 1.0 O O19 1 0.136 0.494 0.639 1.0 O O20 1 0.864 0.506 0.361 1.0 O O21 1 0.538 0.903 0.130 1.0 [/CIF]

LiBa2TmCu3O7

Pm

monoclinic

LiBa2TmCu3O7 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1), two equivalent O(1), and two equivalent O(3) atoms. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Tm(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one Li(1), one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ba(1), one Tm(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Cu(2) atoms to form a mixture of corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°.

LiBa2TmCu3O7 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1), two equivalent O(1), and two equivalent O(3) atoms. Both Li(1)-Cu(1) bond lengths are 2.21 Å. Both Li(1)-O(1) bond lengths are 2.02 Å. Both Li(1)-O(3) bond lengths are 1.99 Å. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. There is one shorter (3.10 Å) and one longer (3.24 Å) Ba(1)-O(1) bond length. There is one shorter (3.03 Å) and one longer (3.16 Å) Ba(1)-O(3) bond length. There is one shorter (2.83 Å) and one longer (2.84 Å) Ba(1)-O(4) bond length. There are a spread of Ba(1)-O(2) bond distances ranging from 2.78-2.89 Å. Tm(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. Both Tm(1)-O(1) bond lengths are 2.22 Å. There are two shorter (2.25 Å) and two longer (2.58 Å) Tm(1)-O(3) bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one Li(1), one O(2), two equivalent O(1), and two equivalent O(3) atoms. The Cu(1)-O(2) bond length is 2.05 Å. There is one shorter (2.00 Å) and one longer (2.03 Å) Cu(1)-O(1) bond length. There is one shorter (2.08 Å) and one longer (2.20 Å) Cu(1)-O(3) bond length. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Cu(2)-O(2) bond lengths are 1.88 Å. Both Cu(2)-O(4) bond lengths are 2.06 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ba(1), one Tm(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Cu(2) atoms to form a mixture of corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°.

[CIF] data_Ba2LiTmCu3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.862 _cell_length_b 4.115 _cell_length_c 11.780 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 91.712 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2LiTmCu3O7 _chemical_formula_sum 'Ba2 Li1 Tm1 Cu3 O7' _cell_volume 187.117 _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 0.511 0.484 0.177 1.0 Ba Ba1 1 0.511 0.484 0.823 1.0 Li Li2 1 0.848 0.171 0.500 1.0 Tm Tm3 1 0.433 0.596 0.500 1.0 Cu Cu4 1 0.009 0.983 0.667 1.0 Cu Cu5 1 0.009 0.983 0.333 1.0 Cu Cu6 1 0.009 0.987 0.000 1.0 O O7 1 0.506 0.010 0.381 1.0 O O8 1 0.009 0.987 0.841 1.0 O O9 1 0.506 0.010 0.619 1.0 O O10 1 0.984 0.498 0.382 1.0 O O11 1 0.984 0.498 0.618 1.0 O O12 1 0.009 0.987 0.159 1.0 O O13 1 0.009 0.488 0.000 1.0 [/CIF]

Eu5Zr3S12

P-62m

hexagonal

Eu5Zr3S12 crystallizes in the hexagonal P-62m space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded to one S(3), two equivalent S(2), and four equivalent S(1) atoms to form distorted EuS7 pentagonal bipyramids that share corners with two equivalent Zr(1)S6 octahedra, corners with two equivalent Eu(1)S7 pentagonal bipyramids, edges with four equivalent Zr(1)S6 octahedra, and edges with two equivalent Eu(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the second Eu site, Eu(2) is bonded in a 9-coordinate geometry to three equivalent S(3) and six equivalent S(1) atoms. Zr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ZrS6 octahedra that share corners with two equivalent Eu(1)S7 pentagonal bipyramids, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Eu(1)S7 pentagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Eu(1), two equivalent Eu(2), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SEu4Zr trigonal bipyramids. In the second S site, S(2) is bonded in a distorted see-saw-like geometry to two equivalent Eu(1) and two equivalent Zr(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Eu(1), two equivalent Eu(2), and two equivalent Zr(1) atoms.

Eu5Zr3S12 crystallizes in the hexagonal P-62m space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded to one S(3), two equivalent S(2), and four equivalent S(1) atoms to form distorted EuS7 pentagonal bipyramids that share corners with two equivalent Zr(1)S6 octahedra, corners with two equivalent Eu(1)S7 pentagonal bipyramids, edges with four equivalent Zr(1)S6 octahedra, and edges with two equivalent Eu(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. The Eu(1)-S(3) bond length is 2.89 Å. Both Eu(1)-S(2) bond lengths are 2.94 Å. All Eu(1)-S(1) bond lengths are 2.89 Å. In the second Eu site, Eu(2) is bonded in a 9-coordinate geometry to three equivalent S(3) and six equivalent S(1) atoms. All Eu(2)-S(3) bond lengths are 3.41 Å. All Eu(2)-S(1) bond lengths are 2.98 Å. Zr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ZrS6 octahedra that share corners with two equivalent Eu(1)S7 pentagonal bipyramids, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Eu(1)S7 pentagonal bipyramids. Both Zr(1)-S(1) bond lengths are 2.55 Å. Both Zr(1)-S(2) bond lengths are 2.61 Å. Both Zr(1)-S(3) bond lengths are 2.57 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Eu(1), two equivalent Eu(2), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SEu4Zr trigonal bipyramids. In the second S site, S(2) is bonded in a distorted see-saw-like geometry to two equivalent Eu(1) and two equivalent Zr(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Eu(1), two equivalent Eu(2), and two equivalent Zr(1) atoms.

[CIF] data_Eu5(ZrS4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.732 _cell_length_b 11.732 _cell_length_c 3.916 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.012 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu5(ZrS4)3 _chemical_formula_sum 'Eu5 Zr3 S12' _cell_volume 466.781 _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 Eu Eu0 1 0.287 0.287 0.000 1.0 Eu Eu1 1 0.713 1.000 0.000 1.0 Eu Eu2 1 1.000 0.713 0.000 1.0 Eu Eu3 1 0.667 0.333 0.000 1.0 Eu Eu4 1 0.333 0.667 0.000 1.0 Zr Zr5 1 0.675 0.675 0.500 1.0 Zr Zr6 1 0.325 1.000 0.500 1.0 Zr Zr7 1 1.000 0.325 0.500 1.0 S S8 1 0.749 0.196 0.500 1.0 S S9 1 0.804 0.552 0.500 1.0 S S10 1 0.448 0.251 0.500 1.0 S S11 1 0.197 0.749 0.500 1.0 S S12 1 0.552 0.804 0.500 1.0 S S13 1 0.251 0.448 0.500 1.0 S S14 1 0.822 0.822 0.000 1.0 S S15 1 0.178 1.000 0.000 1.0 S S16 1 1.000 0.178 0.000 1.0 S S17 1 0.533 0.533 0.000 1.0 S S18 1 0.467 1.000 0.000 1.0 S S19 1 1.000 0.467 0.000 1.0 [/CIF]

MgTi

P2_1/m

monoclinic

MgTi is beta-derived structured and crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), three equivalent Mg(3), one Ti(2), one Ti(3), and three equivalent Ti(1) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with two equivalent Mg(3)Mg6Ti6 cuboctahedra, corners with two equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(3)Mg5Ti7 cuboctahedra, corners with four equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(2)Mg3Ti9 cuboctahedra, corners with four equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with three equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with four equivalent Mg(3)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(3)Mg5Ti7 cuboctahedra, edges with seven equivalent Ti(2)Mg3Ti9 cuboctahedra, a faceface with one Ti(2)Mg3Ti9 cuboctahedra, faces with three equivalent Mg(3)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(3)Mg5Ti7 cuboctahedra, faces with three equivalent Ti(1)Mg8Ti4 cuboctahedra, faces with four equivalent Mg(1)Mg7Ti5 cuboctahedra, and faces with six equivalent Mg(2)Mg7Ti5 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), three equivalent Mg(3), one Ti(2), one Ti(3), and three equivalent Ti(1) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with two equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(2)Mg3Ti9 cuboctahedra, corners with two equivalent Ti(1)Mg8Ti4 cuboctahedra, corners with four equivalent Mg(3)Mg6Ti6 cuboctahedra, corners with four equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(3)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(3)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with four equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with seven equivalent Ti(3)Mg5Ti7 cuboctahedra, a faceface with one Ti(3)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(3)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with three equivalent Ti(1)Mg8Ti4 cuboctahedra, faces with four equivalent Mg(2)Mg7Ti5 cuboctahedra, and faces with six equivalent Mg(1)Mg7Ti5 cuboctahedra. In the third Mg site, Mg(3) is bonded to three equivalent Mg(1), three equivalent Mg(2), one Ti(2), two equivalent Ti(1), and three equivalent Ti(3) atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with two equivalent Mg(3)Mg6Ti6 cuboctahedra, corners with two equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(2)Mg3Ti9 cuboctahedra, corners with four equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(3)Mg5Ti7 cuboctahedra, corners with four equivalent Ti(1)Mg8Ti4 cuboctahedra, an edgeedge with one Ti(3)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with two equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(1)Mg7Ti5 cuboctahedra, edges with six equivalent Mg(3)Mg6Ti6 cuboctahedra, faces with two equivalent Mg(3)Mg6Ti6 cuboctahedra, faces with three equivalent Mg(1)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(3)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(1)Mg8Ti4 cuboctahedra, and faces with five equivalent Ti(2)Mg3Ti9 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Mg(3), three equivalent Mg(1), three equivalent Mg(2), one Ti(3), and three equivalent Ti(2) atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with two equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(3)Mg5Ti7 cuboctahedra, corners with two equivalent Ti(1)Mg8Ti4 cuboctahedra, corners with four equivalent Mg(3)Mg6Ti6 cuboctahedra, corners with four equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(2)Mg3Ti9 cuboctahedra, an edgeedge with one Ti(2)Mg3Ti9 cuboctahedra, edges with two equivalent Mg(3)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(3)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(1)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with six equivalent Ti(1)Mg8Ti4 cuboctahedra, faces with two equivalent Ti(1)Mg8Ti4 cuboctahedra, faces with three equivalent Mg(1)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with four equivalent Mg(3)Mg6Ti6 cuboctahedra, and faces with five equivalent Ti(3)Mg5Ti7 cuboctahedra. In the second Ti site, Ti(2) is bonded to one Mg(1), one Mg(2), one Mg(3), two equivalent Ti(2), three equivalent Ti(1), and four equivalent Ti(3) atoms to form TiMg3Ti9 cuboctahedra that share corners with two equivalent Mg(3)Mg6Ti6 cuboctahedra, corners with two equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(2)Mg3Ti9 cuboctahedra, corners with four equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(3)Mg5Ti7 cuboctahedra, corners with four equivalent Ti(1)Mg8Ti4 cuboctahedra, an edgeedge with one Ti(1)Mg8Ti4 cuboctahedra, edges with two equivalent Mg(3)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with two equivalent Ti(3)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with seven equivalent Mg(1)Mg7Ti5 cuboctahedra, a faceface with one Mg(1)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(1)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with four equivalent Ti(3)Mg5Ti7 cuboctahedra, and faces with five equivalent Mg(3)Mg6Ti6 cuboctahedra. In the third Ti site, Ti(3) is bonded to one Mg(1), one Mg(2), three equivalent Mg(3), one Ti(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with two equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(3)Mg5Ti7 cuboctahedra, corners with two equivalent Ti(1)Mg8Ti4 cuboctahedra, corners with four equivalent Mg(3)Mg6Ti6 cuboctahedra, corners with four equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(2)Mg3Ti9 cuboctahedra, an edgeedge with one Mg(3)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with two equivalent Ti(3)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with four equivalent Mg(1)Mg7Ti5 cuboctahedra, edges with seven equivalent Mg(2)Mg7Ti5 cuboctahedra, a faceface with one Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(3)Mg6Ti6 cuboctahedra, faces with three equivalent Mg(1)Mg7Ti5 cuboctahedra, faces with four equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with four equivalent Ti(3)Mg5Ti7 cuboctahedra, and faces with five equivalent Ti(1)Mg8Ti4 cuboctahedra.

MgTi is beta-derived structured and crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), three equivalent Mg(3), one Ti(2), one Ti(3), and three equivalent Ti(1) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with two equivalent Mg(3)Mg6Ti6 cuboctahedra, corners with two equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(3)Mg5Ti7 cuboctahedra, corners with four equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(2)Mg3Ti9 cuboctahedra, corners with four equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with three equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with four equivalent Mg(3)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(3)Mg5Ti7 cuboctahedra, edges with seven equivalent Ti(2)Mg3Ti9 cuboctahedra, a faceface with one Ti(2)Mg3Ti9 cuboctahedra, faces with three equivalent Mg(3)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(3)Mg5Ti7 cuboctahedra, faces with three equivalent Ti(1)Mg8Ti4 cuboctahedra, faces with four equivalent Mg(1)Mg7Ti5 cuboctahedra, and faces with six equivalent Mg(2)Mg7Ti5 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.01 Å. There is one shorter (2.96 Å) and one longer (3.05 Å) Mg(1)-Mg(2) bond length. There are two shorter (2.99 Å) and one longer (3.18 Å) Mg(1)-Mg(3) bond length. The Mg(1)-Ti(2) bond length is 3.17 Å. The Mg(1)-Ti(3) bond length is 3.21 Å. There are two shorter (3.06 Å) and one longer (3.40 Å) Mg(1)-Ti(1) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), three equivalent Mg(3), one Ti(2), one Ti(3), and three equivalent Ti(1) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with two equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(2)Mg3Ti9 cuboctahedra, corners with two equivalent Ti(1)Mg8Ti4 cuboctahedra, corners with four equivalent Mg(3)Mg6Ti6 cuboctahedra, corners with four equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(3)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(3)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with four equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with seven equivalent Ti(3)Mg5Ti7 cuboctahedra, a faceface with one Ti(3)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(3)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with three equivalent Ti(1)Mg8Ti4 cuboctahedra, faces with four equivalent Mg(2)Mg7Ti5 cuboctahedra, and faces with six equivalent Mg(1)Mg7Ti5 cuboctahedra. Both Mg(2)-Mg(2) bond lengths are 2.98 Å. There are two shorter (3.02 Å) and one longer (3.17 Å) Mg(2)-Mg(3) bond length. The Mg(2)-Ti(2) bond length is 3.16 Å. The Mg(2)-Ti(3) bond length is 3.16 Å. There are two shorter (3.06 Å) and one longer (3.37 Å) Mg(2)-Ti(1) bond length. In the third Mg site, Mg(3) is bonded to three equivalent Mg(1), three equivalent Mg(2), one Ti(2), two equivalent Ti(1), and three equivalent Ti(3) atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with two equivalent Mg(3)Mg6Ti6 cuboctahedra, corners with two equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(2)Mg3Ti9 cuboctahedra, corners with four equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(3)Mg5Ti7 cuboctahedra, corners with four equivalent Ti(1)Mg8Ti4 cuboctahedra, an edgeedge with one Ti(3)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with two equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(1)Mg7Ti5 cuboctahedra, edges with six equivalent Mg(3)Mg6Ti6 cuboctahedra, faces with two equivalent Mg(3)Mg6Ti6 cuboctahedra, faces with three equivalent Mg(1)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(3)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(1)Mg8Ti4 cuboctahedra, and faces with five equivalent Ti(2)Mg3Ti9 cuboctahedra. The Mg(3)-Ti(2) bond length is 3.01 Å. There is one shorter (3.01 Å) and one longer (3.03 Å) Mg(3)-Ti(1) bond length. There are two shorter (2.99 Å) and one longer (3.02 Å) Mg(3)-Ti(3) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Mg(3), three equivalent Mg(1), three equivalent Mg(2), one Ti(3), and three equivalent Ti(2) atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with two equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(3)Mg5Ti7 cuboctahedra, corners with two equivalent Ti(1)Mg8Ti4 cuboctahedra, corners with four equivalent Mg(3)Mg6Ti6 cuboctahedra, corners with four equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(2)Mg3Ti9 cuboctahedra, an edgeedge with one Ti(2)Mg3Ti9 cuboctahedra, edges with two equivalent Mg(3)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(3)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(1)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with six equivalent Ti(1)Mg8Ti4 cuboctahedra, faces with two equivalent Ti(1)Mg8Ti4 cuboctahedra, faces with three equivalent Mg(1)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with four equivalent Mg(3)Mg6Ti6 cuboctahedra, and faces with five equivalent Ti(3)Mg5Ti7 cuboctahedra. The Ti(1)-Ti(3) bond length is 2.77 Å. There is one shorter (2.78 Å) and two longer (2.87 Å) Ti(1)-Ti(2) bond lengths. In the second Ti site, Ti(2) is bonded to one Mg(1), one Mg(2), one Mg(3), two equivalent Ti(2), three equivalent Ti(1), and four equivalent Ti(3) atoms to form TiMg3Ti9 cuboctahedra that share corners with two equivalent Mg(3)Mg6Ti6 cuboctahedra, corners with two equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(2)Mg3Ti9 cuboctahedra, corners with four equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(3)Mg5Ti7 cuboctahedra, corners with four equivalent Ti(1)Mg8Ti4 cuboctahedra, an edgeedge with one Ti(1)Mg8Ti4 cuboctahedra, edges with two equivalent Mg(3)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with two equivalent Ti(3)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with seven equivalent Mg(1)Mg7Ti5 cuboctahedra, a faceface with one Mg(1)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(1)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with four equivalent Ti(3)Mg5Ti7 cuboctahedra, and faces with five equivalent Mg(3)Mg6Ti6 cuboctahedra. Both Ti(2)-Ti(2) bond lengths are 2.89 Å. There are a spread of Ti(2)-Ti(3) bond distances ranging from 2.89-3.12 Å. In the third Ti site, Ti(3) is bonded to one Mg(1), one Mg(2), three equivalent Mg(3), one Ti(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with two equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(3)Mg5Ti7 cuboctahedra, corners with two equivalent Ti(1)Mg8Ti4 cuboctahedra, corners with four equivalent Mg(3)Mg6Ti6 cuboctahedra, corners with four equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(2)Mg3Ti9 cuboctahedra, an edgeedge with one Mg(3)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with two equivalent Ti(3)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with four equivalent Mg(1)Mg7Ti5 cuboctahedra, edges with seven equivalent Mg(2)Mg7Ti5 cuboctahedra, a faceface with one Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(3)Mg6Ti6 cuboctahedra, faces with three equivalent Mg(1)Mg7Ti5 cuboctahedra, faces with four equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with four equivalent Ti(3)Mg5Ti7 cuboctahedra, and faces with five equivalent Ti(1)Mg8Ti4 cuboctahedra. Both Ti(3)-Ti(3) bond lengths are 3.02 Å.

[CIF] data_MgTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.778 _cell_length_b 6.016 _cell_length_c 8.323 _cell_angle_alpha 79.590 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi _chemical_formula_sum 'Mg6 Ti6' _cell_volume 235.282 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.250 0.468 0.612 1.0 Mg Mg1 1 0.250 0.977 0.609 1.0 Mg Mg2 1 0.750 0.532 0.388 1.0 Mg Mg3 1 0.750 0.023 0.391 1.0 Mg Mg4 1 0.250 0.311 0.267 1.0 Mg Mg5 1 0.750 0.689 0.733 1.0 Ti Ti6 1 0.250 0.816 0.241 1.0 Ti Ti7 1 0.750 0.869 0.048 1.0 Ti Ti8 1 0.750 0.350 0.048 1.0 Ti Ti9 1 0.250 0.650 0.952 1.0 Ti Ti10 1 0.250 0.131 0.952 1.0 Ti Ti11 1 0.750 0.184 0.759 1.0 [/CIF]

Cs2NaBiCl6

Fm-3m

cubic

Cs2NaBiCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Na(1)Cl6 octahedra, and faces with four equivalent Bi(1)Cl6 octahedra. Na(1) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with six equivalent Bi(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent Cl(1) atoms to form BiCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to four equivalent Cs(1), one Na(1), and one Bi(1) atom to form a mixture of distorted face, corner, and edge-sharing ClCs4NaBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Cs2NaBiCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Na(1)Cl6 octahedra, and faces with four equivalent Bi(1)Cl6 octahedra. All Cs(1)-Cl(1) bond lengths are 3.84 Å. Na(1) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with six equivalent Bi(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Na(1)-Cl(1) bond lengths are 2.74 Å. Bi(1) is bonded to six equivalent Cl(1) atoms to form BiCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Bi(1)-Cl(1) bond lengths are 2.70 Å. Cl(1) is bonded to four equivalent Cs(1), one Na(1), and one Bi(1) atom to form a mixture of distorted face, corner, and edge-sharing ClCs4NaBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Cs2NaBiCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.689 _cell_length_b 7.689 _cell_length_c 7.689 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaBiCl6 _chemical_formula_sum 'Cs2 Na1 Bi1 Cl6' _cell_volume 321.485 _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 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Na Na2 1 0.500 0.500 0.500 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.752 0.248 0.248 1.0 Cl Cl5 1 0.248 0.248 0.752 1.0 Cl Cl6 1 0.248 0.752 0.752 1.0 Cl Cl7 1 0.248 0.752 0.248 1.0 Cl Cl8 1 0.752 0.248 0.752 1.0 Cl Cl9 1 0.752 0.752 0.248 1.0 [/CIF]

MnSiO3

P-1

triclinic

MnSiO3 crystallizes in the triclinic P-1 space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(13), one O(2), one O(4), and one O(8) atom to form distorted MnO6 octahedra that share corners with two equivalent Mn(6)O6 octahedra, a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-36°. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(3), one O(7), one O(8), and one O(9) atom. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(10), one O(13), one O(15), one O(5), and one O(8) atom. In the fourth Mn site, Mn(4) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(5), two equivalent O(14), and two equivalent O(4) atoms. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Si(5)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. In the sixth Mn site, Mn(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent Si(5)O4 tetrahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a trigonal non-coplanar geometry to one O(11), one O(7), and one O(9) atom. In the second Si site, Si(2) is bonded in a trigonal non-coplanar geometry to one O(12), one O(3), and one O(6) atom. In the third Si site, Si(3) is bonded to one O(10), one O(12), one O(13), and one O(14) atom to form SiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-64°. In the fourth Si site, Si(4) is bonded to one O(14), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. In the fifth Si site, Si(5) is bonded to one O(11), one O(15), one O(2), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, and an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(5), one Mn(6), and one Si(5) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(6), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mn(1), two equivalent Mn(4), and one Si(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Si(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Si(2) and one Si(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one Si(1) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Mn(1), one Mn(2), one Mn(3), and one Si(5) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(5), and one Si(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Mn(1), one Mn(3), one Mn(4), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(5) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mn(4), one Si(2), and one Si(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to two equivalent Mn(4), one Si(3), and one Si(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Si(5) atom.

MnSiO3 crystallizes in the triclinic P-1 space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(13), one O(2), one O(4), and one O(8) atom to form distorted MnO6 octahedra that share corners with two equivalent Mn(6)O6 octahedra, a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-36°. The Mn(1)-O(1) bond length is 2.43 Å. The Mn(1)-O(10) bond length is 2.48 Å. The Mn(1)-O(13) bond length is 2.17 Å. The Mn(1)-O(2) bond length is 2.47 Å. The Mn(1)-O(4) bond length is 2.25 Å. The Mn(1)-O(8) bond length is 2.14 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(3), one O(7), one O(8), and one O(9) atom. The Mn(2)-O(1) bond length is 1.96 Å. The Mn(2)-O(15) bond length is 2.01 Å. The Mn(2)-O(3) bond length is 2.37 Å. The Mn(2)-O(7) bond length is 1.88 Å. The Mn(2)-O(8) bond length is 2.80 Å. The Mn(2)-O(9) bond length is 2.00 Å. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(10), one O(13), one O(15), one O(5), and one O(8) atom. The Mn(3)-O(10) bond length is 2.30 Å. The Mn(3)-O(13) bond length is 2.07 Å. The Mn(3)-O(15) bond length is 2.10 Å. The Mn(3)-O(5) bond length is 2.04 Å. The Mn(3)-O(8) bond length is 2.73 Å. In the fourth Mn site, Mn(4) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(5), two equivalent O(14), and two equivalent O(4) atoms. The Mn(4)-O(10) bond length is 2.35 Å. The Mn(4)-O(12) bond length is 2.58 Å. The Mn(4)-O(5) bond length is 2.05 Å. There is one shorter (2.22 Å) and one longer (2.49 Å) Mn(4)-O(14) bond length. There is one shorter (2.24 Å) and one longer (2.50 Å) Mn(4)-O(4) bond length. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Si(5)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. Both Mn(5)-O(1) bond lengths are 1.88 Å. Both Mn(5)-O(2) bond lengths are 2.30 Å. Both Mn(5)-O(9) bond lengths are 2.16 Å. In the sixth Mn site, Mn(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent Si(5)O4 tetrahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. Both Mn(6)-O(1) bond lengths are 2.44 Å. Both Mn(6)-O(2) bond lengths are 1.97 Å. Both Mn(6)-O(3) bond lengths are 1.87 Å. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a trigonal non-coplanar geometry to one O(11), one O(7), and one O(9) atom. The Si(1)-O(11) bond length is 1.66 Å. The Si(1)-O(7) bond length is 1.60 Å. The Si(1)-O(9) bond length is 1.68 Å. In the second Si site, Si(2) is bonded in a trigonal non-coplanar geometry to one O(12), one O(3), and one O(6) atom. The Si(2)-O(12) bond length is 1.70 Å. The Si(2)-O(3) bond length is 1.62 Å. The Si(2)-O(6) bond length is 1.66 Å. In the third Si site, Si(3) is bonded to one O(10), one O(12), one O(13), and one O(14) atom to form SiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-64°. The Si(3)-O(10) bond length is 1.63 Å. The Si(3)-O(12) bond length is 1.68 Å. The Si(3)-O(13) bond length is 1.61 Å. The Si(3)-O(14) bond length is 1.70 Å. In the fourth Si site, Si(4) is bonded to one O(14), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. The Si(4)-O(14) bond length is 1.71 Å. The Si(4)-O(4) bond length is 1.65 Å. The Si(4)-O(5) bond length is 1.61 Å. The Si(4)-O(6) bond length is 1.62 Å. In the fifth Si site, Si(5) is bonded to one O(11), one O(15), one O(2), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, and an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. The Si(5)-O(11) bond length is 1.65 Å. The Si(5)-O(15) bond length is 1.65 Å. The Si(5)-O(2) bond length is 1.70 Å. The Si(5)-O(8) bond length is 1.62 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(5), one Mn(6), and one Si(5) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(6), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mn(1), two equivalent Mn(4), and one Si(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Si(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Si(2) and one Si(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one Si(1) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Mn(1), one Mn(2), one Mn(3), and one Si(5) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(5), and one Si(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Mn(1), one Mn(3), one Mn(4), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(5) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mn(4), one Si(2), and one Si(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to two equivalent Mn(4), one Si(3), and one Si(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Si(5) atom.

[CIF] data_MnSiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.190 _cell_length_b 9.094 _cell_length_c 11.602 _cell_angle_alpha 69.902 _cell_angle_beta 86.382 _cell_angle_gamma 84.188 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSiO3 _chemical_formula_sum 'Mn10 Si10 O30' _cell_volume 609.863 _cell_formula_units_Z 10 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.080 0.117 0.702 1.0 Mn Mn1 1 0.826 0.779 0.898 1.0 Mn Mn2 1 0.174 0.221 0.102 1.0 Mn Mn3 1 0.204 0.127 0.398 1.0 Mn Mn4 1 0.255 0.444 0.443 1.0 Mn Mn5 1 0.796 0.873 0.602 1.0 Mn Mn6 1 0.745 0.556 0.557 1.0 Mn Mn7 1 0.000 0.000 0.000 1.0 Mn Mn8 1 0.920 0.883 0.298 1.0 Mn Mn9 1 0.500 0.000 0.000 1.0 Si Si10 1 0.783 0.397 0.941 1.0 Si Si11 1 0.481 0.650 0.179 1.0 Si Si12 1 0.610 0.225 0.581 1.0 Si Si13 1 0.390 0.775 0.419 1.0 Si Si14 1 0.836 0.468 0.346 1.0 Si Si15 1 0.217 0.603 0.059 1.0 Si Si16 1 0.646 0.171 0.180 1.0 Si Si17 1 0.164 0.532 0.654 1.0 Si Si18 1 0.354 0.829 0.820 1.0 Si Si19 1 0.519 0.350 0.821 1.0 O O20 1 0.828 0.003 0.871 1.0 O O21 1 0.696 0.026 0.118 1.0 O O22 1 0.589 0.785 0.065 1.0 O O23 1 0.083 0.380 0.627 1.0 O O24 1 0.051 0.347 0.362 1.0 O O25 1 0.320 0.490 0.770 1.0 O O26 1 0.138 0.430 0.099 1.0 O O27 1 0.162 0.875 0.722 1.0 O O28 1 0.304 0.974 0.882 1.0 O O29 1 0.980 0.250 0.964 1.0 O O30 1 0.379 0.181 0.546 1.0 O O31 1 0.647 0.346 0.074 1.0 O O32 1 0.020 0.750 0.036 1.0 O O33 1 0.594 0.297 0.696 1.0 O O34 1 0.680 0.510 0.230 1.0 O O35 1 0.353 0.654 0.926 1.0 O O36 1 0.822 0.104 0.588 1.0 O O37 1 0.621 0.819 0.454 1.0 O O38 1 0.838 0.125 0.278 1.0 O O39 1 0.411 0.215 0.935 1.0 O O40 1 0.917 0.620 0.373 1.0 O O41 1 0.172 0.997 0.129 1.0 O O42 1 0.178 0.896 0.412 1.0 O O43 1 0.862 0.570 0.901 1.0 O O44 1 0.406 0.703 0.304 1.0 O O45 1 0.344 0.605 0.535 1.0 O O46 1 0.949 0.653 0.638 1.0 O O47 1 0.656 0.395 0.465 1.0 O O48 1 0.607 0.835 0.765 1.0 O O49 1 0.393 0.165 0.235 1.0 [/CIF]

SrZrCdH8(C2O5)4O2

C2

monoclinic

SrZrCdH8(C2O5)4O2 crystallizes in the monoclinic C2 space group. The structure consists of four water atoms inside a SrZrCdH8(C2O5)4 framework. In the SrZrCdH8(C2O5)4 framework, Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms. Zr(1) is bonded in a 8-coordinate geometry to two equivalent O(10), two equivalent O(11), two equivalent O(8), and two equivalent O(9) atoms. Cd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(8) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(9) atom. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(4) atom. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(5) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(7) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sr(1), one Cd(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Sr(1), one Cd(1), and one C(2) atom. In the third O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(3) atom. In the fourth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(4) atom. In the fifth O site, O(6) is bonded in a distorted water-like geometry to one Sr(1), one H(1), and one H(3) atom. In the sixth O site, O(7) is bonded in a distorted water-like geometry to one Sr(1), one H(2), and one H(4) atom. In the seventh O site, O(8) is bonded in a bent 120 degrees geometry to one Zr(1) and one C(1) atom. In the eighth O site, O(9) is bonded in a bent 120 degrees geometry to one Zr(1) and one C(2) atom. In the ninth O site, O(10) is bonded in a bent 120 degrees geometry to one Zr(1) and one C(3) atom. In the tenth O site, O(11) is bonded in a bent 120 degrees geometry to one Zr(1) and one C(4) atom.

SrZrCdH8(C2O5)4O2 crystallizes in the monoclinic C2 space group. The structure consists of four water atoms inside a SrZrCdH8(C2O5)4 framework. In the SrZrCdH8(C2O5)4 framework, Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms. Both Sr(1)-O(1) bond lengths are 2.67 Å. Both Sr(1)-O(2) bond lengths are 2.69 Å. Both Sr(1)-O(6) bond lengths are 2.62 Å. Both Sr(1)-O(7) bond lengths are 2.58 Å. Zr(1) is bonded in a 8-coordinate geometry to two equivalent O(10), two equivalent O(11), two equivalent O(8), and two equivalent O(9) atoms. Both Zr(1)-O(10) bond lengths are 2.26 Å. Both Zr(1)-O(11) bond lengths are 2.25 Å. Both Zr(1)-O(8) bond lengths are 2.21 Å. Both Zr(1)-O(9) bond lengths are 2.21 Å. Cd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Both Cd(1)-O(1) bond lengths are 2.53 Å. Both Cd(1)-O(2) bond lengths are 2.53 Å. Both Cd(1)-O(4) bond lengths are 2.38 Å. Both Cd(1)-O(5) bond lengths are 2.38 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(8) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(8) bond length is 1.29 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(9) atom. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(9) bond length is 1.29 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(4) atom. The C(3)-O(10) bond length is 1.27 Å. The C(3)-O(4) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(5) atom. The C(4)-O(11) bond length is 1.27 Å. The C(4)-O(5) bond length is 1.26 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. The H(1)-O(6) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. The H(2)-O(7) bond length is 0.99 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. The H(3)-O(6) bond length is 0.98 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(7) atom. The H(4)-O(7) bond length is 0.97 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sr(1), one Cd(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Sr(1), one Cd(1), and one C(2) atom. In the third O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(3) atom. In the fourth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(4) atom. In the fifth O site, O(6) is bonded in a distorted water-like geometry to one Sr(1), one H(1), and one H(3) atom. In the sixth O site, O(7) is bonded in a distorted water-like geometry to one Sr(1), one H(2), and one H(4) atom. In the seventh O site, O(8) is bonded in a bent 120 degrees geometry to one Zr(1) and one C(1) atom. In the eighth O site, O(9) is bonded in a bent 120 degrees geometry to one Zr(1) and one C(2) atom. In the ninth O site, O(10) is bonded in a bent 120 degrees geometry to one Zr(1) and one C(3) atom. In the tenth O site, O(11) is bonded in a bent 120 degrees geometry to one Zr(1) and one C(4) atom.

[CIF] data_SrZrCdH8(C4O11)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.160 _cell_length_b 9.160 _cell_length_c 9.180 _cell_angle_alpha 76.818 _cell_angle_beta 76.818 _cell_angle_gamma 122.715 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZrCdH8(C4O11)2 _chemical_formula_sum 'Sr1 Zr1 Cd1 H8 C8 O22' _cell_volume 570.015 _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 0.499 0.501 0.000 1.0 Zr Zr1 1 0.250 0.750 0.500 1.0 Cd Cd2 1 1.000 0.000 0.000 1.0 H H3 1 0.486 0.268 0.781 1.0 H H4 1 0.052 0.270 0.218 1.0 H H5 1 0.730 0.948 0.782 1.0 H H6 1 0.732 0.514 0.219 1.0 H H7 1 0.712 0.425 0.713 1.0 H H8 1 0.141 0.427 0.286 1.0 H H9 1 0.573 0.859 0.714 1.0 H H10 1 0.575 0.288 0.287 1.0 C C11 1 0.214 0.445 0.770 1.0 C C12 1 0.215 0.984 0.230 1.0 C C13 1 0.555 0.786 0.230 1.0 C C14 1 0.016 0.785 0.770 1.0 C C15 1 0.050 0.325 0.723 1.0 C C16 1 0.050 0.773 0.275 1.0 C C17 1 0.675 0.950 0.277 1.0 C C18 1 0.227 0.950 0.725 1.0 O O19 1 0.238 0.363 0.880 1.0 O O20 1 0.241 0.117 0.122 1.0 O O21 1 0.637 0.762 0.120 1.0 O O22 1 0.883 0.759 0.878 1.0 O O23 1 0.749 0.251 0.500 1.0 O O24 1 0.940 0.144 0.796 1.0 O O25 1 0.943 0.737 0.201 1.0 O O26 1 0.856 0.060 0.204 1.0 O O27 1 0.263 0.057 0.799 1.0 O O28 1 0.588 0.384 0.786 1.0 O O29 1 0.173 0.381 0.208 1.0 O O30 1 0.619 0.827 0.792 1.0 O O31 1 0.616 0.412 0.214 1.0 O O32 1 0.315 0.627 0.688 1.0 O O33 1 0.317 0.003 0.312 1.0 O O34 1 0.373 0.685 0.312 1.0 O O35 1 0.997 0.683 0.688 1.0 O O36 1 0.040 0.426 0.612 1.0 O O37 1 0.038 0.652 0.388 1.0 O O38 1 0.574 0.960 0.388 1.0 O O39 1 0.348 0.962 0.612 1.0 O O40 1 0.500 0.500 0.500 1.0 [/CIF]

MgMn3P3O13

P2_1/m

monoclinic

MgMn3P3O13 crystallizes in the monoclinic P2_1/m space group. Mg(1) is bonded in a 7-coordinate geometry to one O(9), two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form MnO5 trigonal bipyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Mn(3)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Mn(2)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(3)O6 octahedra and a cornercorner with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(3)O6 octahedra and a cornercorner with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Mn(3) and one P(2) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(3) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one Mn(2), and one P(1) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Mn(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1), one Mn(3), and one P(3) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mn(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(1), and one P(3) atom.

MgMn3P3O13 crystallizes in the monoclinic P2_1/m space group. Mg(1) is bonded in a 7-coordinate geometry to one O(9), two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms. The Mg(1)-O(9) bond length is 2.01 Å. Both Mg(1)-O(2) bond lengths are 2.73 Å. Both Mg(1)-O(4) bond lengths are 2.28 Å. Both Mg(1)-O(8) bond lengths are 2.35 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms. The Mn(1)-O(1) bond length is 2.07 Å. The Mn(1)-O(5) bond length is 1.99 Å. The Mn(1)-O(6) bond length is 1.97 Å. The Mn(1)-O(9) bond length is 2.41 Å. Both Mn(1)-O(8) bond lengths are 1.93 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form MnO5 trigonal bipyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The Mn(2)-O(1) bond length is 1.98 Å. The Mn(2)-O(3) bond length is 1.98 Å. The Mn(2)-O(7) bond length is 2.00 Å. Both Mn(2)-O(2) bond lengths are 1.92 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Mn(3)O6 octahedra. Both Mn(3)-O(10) bond lengths are 2.11 Å. Both Mn(3)-O(4) bond lengths are 2.15 Å. Both Mn(3)-O(6) bond lengths are 1.95 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Mn(2)O5 trigonal bipyramids. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.52 Å. Both P(1)-O(2) bond lengths are 1.57 Å. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(3)O6 octahedra and a cornercorner with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. The P(2)-O(10) bond length is 1.56 Å. The P(2)-O(3) bond length is 1.51 Å. Both P(2)-O(8) bond lengths are 1.56 Å. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(3)O6 octahedra and a cornercorner with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. The P(3)-O(1) bond length is 1.57 Å. The P(3)-O(9) bond length is 1.53 Å. Both P(3)-O(4) bond lengths are 1.56 Å. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Mn(3) and one P(2) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(3) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one Mn(2), and one P(1) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Mn(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1), one Mn(3), and one P(3) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mn(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(1), and one P(3) atom.

[CIF] data_MgMn3P3O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.181 _cell_length_b 7.707 _cell_length_c 10.301 _cell_angle_alpha 79.723 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn3P3O13 _chemical_formula_sum 'Mg2 Mn6 P6 O26' _cell_volume 482.823 _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 Mg Mg0 1 0.750 0.367 0.167 1.0 Mg Mg1 1 0.250 0.633 0.833 1.0 Mn Mn2 1 0.250 0.649 0.208 1.0 Mn Mn3 1 0.750 0.351 0.792 1.0 Mn Mn4 1 0.250 0.229 0.430 1.0 Mn Mn5 1 0.500 0.000 0.000 1.0 Mn Mn6 1 0.750 0.771 0.570 1.0 Mn Mn7 1 0.000 0.000 0.000 1.0 P P8 1 0.250 0.787 0.493 1.0 P P9 1 0.750 0.213 0.507 1.0 P P10 1 0.250 0.266 0.760 1.0 P P11 1 0.750 0.734 0.240 1.0 P P12 1 0.750 0.678 0.889 1.0 P P13 1 0.250 0.322 0.111 1.0 O O14 1 0.750 0.623 0.749 1.0 O O15 1 0.558 0.251 0.406 1.0 O O16 1 0.250 0.220 0.623 1.0 O O17 1 0.537 0.782 0.897 1.0 O O18 1 0.750 0.349 0.599 1.0 O O19 1 0.750 0.117 0.907 1.0 O O20 1 0.250 0.651 0.401 1.0 O O21 1 0.037 0.218 0.103 1.0 O O22 1 0.250 0.974 0.414 1.0 O O23 1 0.750 0.026 0.586 1.0 O O24 1 0.059 0.386 0.790 1.0 O O25 1 0.250 0.883 0.093 1.0 O O26 1 0.559 0.614 0.210 1.0 O O27 1 0.750 0.497 0.980 1.0 O O28 1 0.750 0.780 0.377 1.0 O O29 1 0.463 0.218 0.103 1.0 O O30 1 0.942 0.251 0.406 1.0 O O31 1 0.442 0.749 0.594 1.0 O O32 1 0.441 0.386 0.790 1.0 O O33 1 0.250 0.377 0.251 1.0 O O34 1 0.750 0.905 0.134 1.0 O O35 1 0.250 0.095 0.866 1.0 O O36 1 0.941 0.614 0.210 1.0 O O37 1 0.963 0.782 0.897 1.0 O O38 1 0.058 0.749 0.594 1.0 O O39 1 0.250 0.503 0.020 1.0 [/CIF]

NaYPO4F

C2/m

monoclinic

NaYPO4F crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms. Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), four equivalent O(3), and two equivalent F(1) atoms. P(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 4-coordinate geometry to two equivalent Na(1), one Y(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Na(1), one Y(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Y(1) and one P(1) atom. F(1) is bonded to two equivalent Na(1) and two equivalent Y(1) atoms to form edge-sharing FNa2Y2 tetrahedra.

NaYPO4F crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms. Both Na(1)-O(1) bond lengths are 2.52 Å. Both Na(1)-O(2) bond lengths are 2.64 Å. Both Na(1)-F(1) bond lengths are 2.46 Å. Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), four equivalent O(3), and two equivalent F(1) atoms. The Y(1)-O(1) bond length is 2.33 Å. The Y(1)-O(2) bond length is 2.40 Å. There are two shorter (2.31 Å) and two longer (2.47 Å) Y(1)-O(3) bond lengths. Both Y(1)-F(1) bond lengths are 2.30 Å. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.54 Å. Both P(1)-O(3) bond lengths are 1.56 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Y(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Na(1), one Y(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Y(1) and one P(1) atom. F(1) is bonded to two equivalent Na(1) and two equivalent Y(1) atoms to form edge-sharing FNa2Y2 tetrahedra.

[CIF] data_NaYPO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.716 _cell_length_b 5.716 _cell_length_c 6.546 _cell_angle_alpha 77.424 _cell_angle_beta 77.424 _cell_angle_gamma 75.638 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaYPO4F _chemical_formula_sum 'Na2 Y2 P2 O8 F2' _cell_volume 199.172 _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 0.293 0.707 0.500 1.0 Na Na1 1 0.707 0.293 0.500 1.0 Y Y2 1 0.282 0.282 0.117 1.0 Y Y3 1 0.718 0.718 0.883 1.0 P P4 1 0.154 0.154 0.723 1.0 P P5 1 0.846 0.846 0.277 1.0 O O6 1 0.017 0.017 0.272 1.0 O O7 1 0.983 0.983 0.728 1.0 O O8 1 0.257 0.257 0.492 1.0 O O9 1 0.743 0.743 0.508 1.0 O O10 1 0.020 0.371 0.845 1.0 O O11 1 0.980 0.629 0.155 1.0 O O12 1 0.629 0.980 0.155 1.0 O O13 1 0.371 0.020 0.845 1.0 F F14 1 0.482 0.482 0.810 1.0 F F15 1 0.518 0.518 0.190 1.0 [/CIF]

LaFeSi

P4/nmm

tetragonal

LaFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1) and five equivalent Si(1) atoms. Fe(1) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Si(1) atoms. Si(1) is bonded in a 8-coordinate geometry to five equivalent La(1) and four equivalent Fe(1) atoms.

LaFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1) and five equivalent Si(1) atoms. All La(1)-Fe(1) bond lengths are 3.08 Å. There are four shorter (3.12 Å) and one longer (3.82 Å) La(1)-Si(1) bond length. Fe(1) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Si(1) atoms. All Fe(1)-Si(1) bond lengths are 2.40 Å. Si(1) is bonded in a 8-coordinate geometry to five equivalent La(1) and four equivalent Fe(1) atoms.

[CIF] data_LaFeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.140 _cell_length_b 4.140 _cell_length_c 7.306 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaFeSi _chemical_formula_sum 'La2 Fe2 Si2' _cell_volume 125.252 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.250 0.250 0.688 1.0 La La1 1 0.750 0.750 0.312 1.0 Fe Fe2 1 0.750 0.250 0.000 1.0 Fe Fe3 1 0.250 0.750 0.000 1.0 Si Si4 1 0.250 0.250 0.166 1.0 Si Si5 1 0.750 0.750 0.834 1.0 [/CIF]

Mg2CdN2

P-43m

cubic

Mg2CdN2 crystallizes in the cubic P-43m space group. Mg(1) is bonded in a distorted linear geometry to one Cd(2) and one N(1) atom. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. In the second Cd site, Cd(2) is bonded in a tetrahedral geometry to four equivalent Mg(1) atoms. N(1) is bonded in a linear geometry to one Mg(1) and one Cd(1) atom.

Mg2CdN2 crystallizes in the cubic P-43m space group. Mg(1) is bonded in a distorted linear geometry to one Cd(2) and one N(1) atom. The Mg(1)-Cd(2) bond length is 2.72 Å. The Mg(1)-N(1) bond length is 1.99 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. All Cd(1)-N(1) bond lengths are 2.16 Å. In the second Cd site, Cd(2) is bonded in a tetrahedral geometry to four equivalent Mg(1) atoms. N(1) is bonded in a linear geometry to one Mg(1) and one Cd(1) atom.

[CIF] data_Mg2CdN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.928 _cell_length_b 7.928 _cell_length_c 7.928 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2CdN2 _chemical_formula_sum 'Mg4 Cd2 N4' _cell_volume 498.209 _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 0.302 0.302 0.698 1.0 Mg Mg1 1 0.302 0.698 0.302 1.0 Mg Mg2 1 0.698 0.302 0.302 1.0 Mg Mg3 1 0.698 0.698 0.698 1.0 Cd Cd4 1 0.000 0.000 0.000 1.0 Cd Cd5 1 0.500 0.500 0.500 1.0 N N6 1 0.157 0.157 0.843 1.0 N N7 1 0.157 0.843 0.157 1.0 N N8 1 0.843 0.157 0.157 1.0 N N9 1 0.843 0.843 0.843 1.0 [/CIF]

HoSb3

P6_3/mmc

hexagonal

HoSb3 crystallizes in the hexagonal P6_3/mmc space group. Ho(1) is bonded to twelve equivalent Sb(1) atoms to form a mixture of corner and face-sharing HoSb12 cuboctahedra. Sb(1) is bonded in a 4-coordinate geometry to four equivalent Ho(1) atoms.

HoSb3 crystallizes in the hexagonal P6_3/mmc space group. Ho(1) is bonded to twelve equivalent Sb(1) atoms to form a mixture of corner and face-sharing HoSb12 cuboctahedra. There are six shorter (3.27 Å) and six longer (3.44 Å) Ho(1)-Sb(1) bond lengths. Sb(1) is bonded in a 4-coordinate geometry to four equivalent Ho(1) atoms.

[CIF] data_HoSb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.544 _cell_length_b 6.544 _cell_length_c 5.870 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoSb3 _chemical_formula_sum 'Ho2 Sb6' _cell_volume 217.673 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.333 0.667 0.750 1.0 Ho Ho1 1 0.667 0.333 0.250 1.0 Sb Sb2 1 0.175 0.350 0.250 1.0 Sb Sb3 1 0.650 0.825 0.250 1.0 Sb Sb4 1 0.175 0.825 0.250 1.0 Sb Sb5 1 0.825 0.650 0.750 1.0 Sb Sb6 1 0.350 0.175 0.750 1.0 Sb Sb7 1 0.825 0.175 0.750 1.0 [/CIF]

Cr3C2

Pnma

orthorhombic

Cr3C2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to two equivalent C(1) and three equivalent C(2) atoms. In the second Cr site, Cr(2) is bonded to one C(2) and four equivalent C(1) atoms to form a mixture of distorted corner, edge, and face-sharing CrC5 trigonal bipyramids. In the third Cr site, Cr(3) is bonded to two equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner, edge, and face-sharing CrC5 square pyramids. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 8-coordinate geometry to two equivalent Cr(1), two equivalent Cr(3), and four equivalent Cr(2) atoms. In the second C site, C(2) is bonded in a 7-coordinate geometry to one Cr(2), three equivalent Cr(1), and three equivalent Cr(3) atoms.

Cr3C2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to two equivalent C(1) and three equivalent C(2) atoms. There is one shorter (2.33 Å) and one longer (2.56 Å) Cr(1)-C(1) bond length. There are two shorter (2.02 Å) and one longer (2.22 Å) Cr(1)-C(2) bond length. In the second Cr site, Cr(2) is bonded to one C(2) and four equivalent C(1) atoms to form a mixture of distorted corner, edge, and face-sharing CrC5 trigonal bipyramids. The Cr(2)-C(2) bond length is 2.05 Å. There are two shorter (1.99 Å) and two longer (2.11 Å) Cr(2)-C(1) bond lengths. In the third Cr site, Cr(3) is bonded to two equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner, edge, and face-sharing CrC5 square pyramids. Both Cr(3)-C(1) bond lengths are 2.08 Å. There are two shorter (2.01 Å) and one longer (2.04 Å) Cr(3)-C(2) bond length. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 8-coordinate geometry to two equivalent Cr(1), two equivalent Cr(3), and four equivalent Cr(2) atoms. In the second C site, C(2) is bonded in a 7-coordinate geometry to one Cr(2), three equivalent Cr(1), and three equivalent Cr(3) atoms.

[CIF] data_Cr3C2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.788 _cell_length_b 5.441 _cell_length_c 11.389 _cell_angle_alpha 89.999 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3C2 _chemical_formula_sum 'Cr12 C8' _cell_volume 172.773 _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 Cr Cr0 1 0.750 0.013 0.597 1.0 Cr Cr1 1 0.250 0.987 0.403 1.0 Cr Cr2 1 0.750 0.513 0.903 1.0 Cr Cr3 1 0.250 0.487 0.097 1.0 Cr Cr4 1 0.250 0.813 0.774 1.0 Cr Cr5 1 0.750 0.187 0.226 1.0 Cr Cr6 1 0.250 0.313 0.726 1.0 Cr Cr7 1 0.750 0.687 0.274 1.0 Cr Cr8 1 0.250 0.133 0.931 1.0 Cr Cr9 1 0.750 0.867 0.069 1.0 Cr Cr10 1 0.250 0.633 0.569 1.0 Cr Cr11 1 0.750 0.367 0.431 1.0 C C12 1 0.750 0.599 0.703 1.0 C C13 1 0.250 0.401 0.297 1.0 C C14 1 0.750 0.099 0.797 1.0 C C15 1 0.250 0.901 0.203 1.0 C C16 1 0.250 0.761 0.952 1.0 C C17 1 0.750 0.239 0.048 1.0 C C18 1 0.250 0.261 0.548 1.0 C C19 1 0.750 0.739 0.452 1.0 [/CIF]

Ba2WBiO6

Pn-3

cubic

Ba2WBiO6 crystallizes in the cubic Pn-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share faces with four equivalent W(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to twelve equivalent O(1) atoms. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. O(1) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one W(1), and one Bi(1) atom.

Ba2WBiO6 crystallizes in the cubic Pn-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share faces with four equivalent W(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.10 Å. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to twelve equivalent O(1) atoms. There are a spread of Ba(2)-O(1) bond distances ranging from 2.77-3.37 Å. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. All W(1)-O(1) bond lengths are 2.02 Å. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. All Bi(1)-O(1) bond lengths are 2.36 Å. O(1) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one W(1), and one Bi(1) atom.

[CIF] data_Ba2BiWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.672 _cell_length_b 8.672 _cell_length_c 8.672 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2BiWO6 _chemical_formula_sum 'Ba8 Bi4 W4 O24' _cell_volume 652.088 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.500 0.500 0.500 1.0 Ba Ba1 1 0.000 0.000 0.000 1.0 Ba Ba2 1 0.000 0.000 0.500 1.0 Ba Ba3 1 0.000 0.500 0.000 1.0 Ba Ba4 1 0.500 0.000 0.000 1.0 Ba Ba5 1 0.500 0.500 0.000 1.0 Ba Ba6 1 0.500 0.000 0.500 1.0 Ba Ba7 1 0.000 0.500 0.500 1.0 Bi Bi8 1 0.750 0.750 0.750 1.0 Bi Bi9 1 0.750 0.250 0.250 1.0 Bi Bi10 1 0.250 0.750 0.250 1.0 Bi Bi11 1 0.250 0.250 0.750 1.0 W W12 1 0.250 0.250 0.250 1.0 W W13 1 0.250 0.750 0.750 1.0 W W14 1 0.750 0.250 0.750 1.0 W W15 1 0.750 0.750 0.250 1.0 O O16 1 0.225 0.274 0.481 1.0 O O17 1 0.225 0.726 0.519 1.0 O O18 1 0.775 0.274 0.519 1.0 O O19 1 0.775 0.726 0.481 1.0 O O20 1 0.274 0.481 0.225 1.0 O O21 1 0.726 0.519 0.225 1.0 O O22 1 0.274 0.519 0.775 1.0 O O23 1 0.726 0.481 0.775 1.0 O O24 1 0.481 0.225 0.274 1.0 O O25 1 0.519 0.225 0.726 1.0 O O26 1 0.519 0.775 0.274 1.0 O O27 1 0.481 0.775 0.726 1.0 O O28 1 0.275 0.226 0.019 1.0 O O29 1 0.275 0.774 0.981 1.0 O O30 1 0.725 0.226 0.981 1.0 O O31 1 0.725 0.774 0.019 1.0 O O32 1 0.226 0.019 0.275 1.0 O O33 1 0.774 0.981 0.275 1.0 O O34 1 0.226 0.981 0.725 1.0 O O35 1 0.774 0.019 0.725 1.0 O O36 1 0.019 0.275 0.226 1.0 O O37 1 0.981 0.275 0.774 1.0 O O38 1 0.981 0.725 0.226 1.0 O O39 1 0.019 0.725 0.774 1.0 [/CIF]

HoOsB2

Pnma

orthorhombic

HoOsB2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. Ho(1) is bonded in a 9-coordinate geometry to one Os(1) and eight equivalent B(1) atoms. Os(1) is bonded in a 7-coordinate geometry to one Ho(1) and six equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to four equivalent Ho(1), three equivalent Os(1), and two equivalent B(1) atoms.

HoOsB2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. Ho(1) is bonded in a 9-coordinate geometry to one Os(1) and eight equivalent B(1) atoms. The Ho(1)-Os(1) bond length is 2.94 Å. There are a spread of Ho(1)-B(1) bond distances ranging from 2.59-2.91 Å. Os(1) is bonded in a 7-coordinate geometry to one Ho(1) and six equivalent B(1) atoms. There are a spread of Os(1)-B(1) bond distances ranging from 2.23-2.27 Å. B(1) is bonded in a 9-coordinate geometry to four equivalent Ho(1), three equivalent Os(1), and two equivalent B(1) atoms. There is one shorter (1.77 Å) and one longer (1.90 Å) B(1)-B(1) bond length.

[CIF] data_HoB2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.289 _cell_length_b 5.861 _cell_length_c 6.346 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoB2Os _chemical_formula_sum 'Ho4 B8 Os4' _cell_volume 196.711 _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 Ho Ho0 1 0.250 0.010 0.335 1.0 Ho Ho1 1 0.250 0.510 0.165 1.0 Ho Ho2 1 0.750 0.990 0.665 1.0 Ho Ho3 1 0.750 0.490 0.835 1.0 B B4 1 0.082 0.362 0.539 1.0 B B5 1 0.418 0.862 0.961 1.0 B B6 1 0.582 0.638 0.461 1.0 B B7 1 0.918 0.138 0.039 1.0 B B8 1 0.918 0.638 0.461 1.0 B B9 1 0.582 0.138 0.039 1.0 B B10 1 0.418 0.362 0.539 1.0 B B11 1 0.082 0.862 0.961 1.0 Os Os12 1 0.250 0.177 0.820 1.0 Os Os13 1 0.250 0.677 0.680 1.0 Os Os14 1 0.750 0.823 0.180 1.0 Os Os15 1 0.750 0.323 0.320 1.0 [/CIF]

KSnPS4

P2_1/c

monoclinic

KSnPS4 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 8-coordinate geometry to one S(2), two equivalent S(3), two equivalent S(4), and three equivalent S(1) atoms. Sn(1) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), and two equivalent S(2) atoms. P(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent K(1), one Sn(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing SK3SnP trigonal bipyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent Sn(1), and one P(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Sn(1), and one P(1) atom. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to two equivalent K(1), one Sn(1), and one P(1) atom.

KSnPS4 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 8-coordinate geometry to one S(2), two equivalent S(3), two equivalent S(4), and three equivalent S(1) atoms. The K(1)-S(2) bond length is 3.49 Å. There is one shorter (3.25 Å) and one longer (3.43 Å) K(1)-S(3) bond length. There is one shorter (3.39 Å) and one longer (3.46 Å) K(1)-S(4) bond length. There are a spread of K(1)-S(1) bond distances ranging from 3.46-3.64 Å. Sn(1) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), and two equivalent S(2) atoms. The Sn(1)-S(1) bond length is 2.74 Å. The Sn(1)-S(3) bond length is 2.87 Å. The Sn(1)-S(4) bond length is 3.06 Å. There is one shorter (2.80 Å) and one longer (3.06 Å) Sn(1)-S(2) bond length. P(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. The P(1)-S(1) bond length is 2.07 Å. The P(1)-S(2) bond length is 2.08 Å. The P(1)-S(3) bond length is 2.05 Å. The P(1)-S(4) bond length is 2.03 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent K(1), one Sn(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing SK3SnP trigonal bipyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent Sn(1), and one P(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Sn(1), and one P(1) atom. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to two equivalent K(1), one Sn(1), and one P(1) atom.

[CIF] data_KSnPS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.296 _cell_length_b 6.916 _cell_length_c 11.126 _cell_angle_alpha 53.681 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSnPS4 _chemical_formula_sum 'K4 Sn4 P4 S16' _cell_volume 762.323 _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 0.399 0.368 0.870 1.0 K K1 1 0.899 0.632 0.630 1.0 K K2 1 0.601 0.632 0.130 1.0 K K3 1 0.101 0.368 0.370 1.0 Sn Sn4 1 0.130 0.931 0.885 1.0 Sn Sn5 1 0.630 0.069 0.615 1.0 Sn Sn6 1 0.870 0.069 0.115 1.0 Sn Sn7 1 0.370 0.931 0.385 1.0 P P8 1 0.340 0.095 0.630 1.0 P P9 1 0.840 0.905 0.870 1.0 P P10 1 0.660 0.905 0.370 1.0 P P11 1 0.160 0.095 0.130 1.0 S S12 1 0.454 0.925 0.800 1.0 S S13 1 0.954 0.075 0.700 1.0 S S14 1 0.546 0.075 0.200 1.0 S S15 1 0.046 0.925 0.300 1.0 S S16 1 0.078 0.280 0.928 1.0 S S17 1 0.578 0.720 0.572 1.0 S S18 1 0.922 0.720 0.072 1.0 S S19 1 0.422 0.280 0.428 1.0 S S20 1 0.250 0.330 0.644 1.0 S S21 1 0.750 0.670 0.856 1.0 S S22 1 0.750 0.670 0.356 1.0 S S23 1 0.250 0.330 0.144 1.0 S S24 1 0.238 0.852 0.644 1.0 S S25 1 0.738 0.148 0.856 1.0 S S26 1 0.762 0.148 0.356 1.0 S S27 1 0.262 0.852 0.144 1.0 [/CIF]

MgLa2S4

Pnma

orthorhombic

MgLa2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with two equivalent La(1)S6 octahedra, corners with four equivalent La(2)S6 octahedra, an edgeedge with one La(2)S6 octahedra, and edges with two equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LaS6 octahedra that share corners with four equivalent La(2)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, edges with two equivalent La(2)S6 octahedra, and edges with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the second La site, La(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form LaS6 octahedra that share corners with four equivalent La(1)S6 octahedra, corners with four equivalent La(2)S6 octahedra, corners with four equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, and an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-58°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(1), and two equivalent La(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(2), and two equivalent La(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one La(2), and two equivalent La(1) atoms to form distorted corner-sharing SLa3Mg tetrahedra.

MgLa2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with two equivalent La(1)S6 octahedra, corners with four equivalent La(2)S6 octahedra, an edgeedge with one La(2)S6 octahedra, and edges with two equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. The Mg(1)-S(2) bond length is 2.49 Å. The Mg(1)-S(3) bond length is 2.42 Å. Both Mg(1)-S(1) bond lengths are 2.48 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LaS6 octahedra that share corners with four equivalent La(2)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, edges with two equivalent La(2)S6 octahedra, and edges with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-58°. Both La(1)-S(1) bond lengths are 2.92 Å. Both La(1)-S(2) bond lengths are 2.87 Å. Both La(1)-S(3) bond lengths are 2.87 Å. In the second La site, La(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form LaS6 octahedra that share corners with four equivalent La(1)S6 octahedra, corners with four equivalent La(2)S6 octahedra, corners with four equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, and an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-58°. The La(2)-S(2) bond length is 2.86 Å. The La(2)-S(3) bond length is 2.90 Å. There are two shorter (2.94 Å) and two longer (2.97 Å) La(2)-S(1) bond lengths. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(1), and two equivalent La(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(2), and two equivalent La(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one La(2), and two equivalent La(1) atoms to form distorted corner-sharing SLa3Mg tetrahedra.

[CIF] data_La2MgS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.671 _cell_length_b 8.403 _cell_length_c 14.292 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MgS4 _chemical_formula_sum 'La8 Mg4 S16' _cell_volume 801.115 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.500 0.000 0.000 1.0 La La1 1 0.000 0.000 0.500 1.0 La La2 1 0.000 0.500 0.500 1.0 La La3 1 0.500 0.500 0.000 1.0 La La4 1 0.998 0.750 0.229 1.0 La La5 1 0.002 0.250 0.771 1.0 La La6 1 0.498 0.250 0.271 1.0 La La7 1 0.502 0.750 0.729 1.0 Mg Mg8 1 0.924 0.250 0.093 1.0 Mg Mg9 1 0.076 0.750 0.907 1.0 Mg Mg10 1 0.424 0.750 0.407 1.0 Mg Mg11 1 0.576 0.250 0.593 1.0 S S12 1 0.752 0.021 0.166 1.0 S S13 1 0.248 0.979 0.834 1.0 S S14 1 0.252 0.979 0.334 1.0 S S15 1 0.748 0.021 0.666 1.0 S S16 1 0.748 0.479 0.666 1.0 S S17 1 0.252 0.521 0.334 1.0 S S18 1 0.248 0.521 0.834 1.0 S S19 1 0.752 0.479 0.166 1.0 S S20 1 0.240 0.750 0.064 1.0 S S21 1 0.760 0.250 0.936 1.0 S S22 1 0.740 0.250 0.436 1.0 S S23 1 0.260 0.750 0.564 1.0 S S24 1 0.286 0.250 0.093 1.0 S S25 1 0.714 0.750 0.907 1.0 S S26 1 0.786 0.750 0.407 1.0 S S27 1 0.214 0.250 0.593 1.0 [/CIF]

Dy2Ni12As7

P-6

hexagonal

Dy2Ni12As7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 18-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), six equivalent Ni(3), and six equivalent As(2) atoms. In the second Dy site, Dy(2) is bonded in a 15-coordinate geometry to three equivalent Ni(3), six equivalent Ni(1), and six equivalent As(1) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Dy(1), two equivalent Dy(2), two equivalent As(1), and two equivalent As(2) atoms. In the second Ni site, Ni(2) is bonded to one Dy(1), one As(1), one As(3), and two equivalent As(2) atoms to form distorted NiDyAs4 tetrahedra that share corners with two equivalent Ni(3)Dy3As4 tetrahedra, corners with six equivalent Ni(2)DyAs4 tetrahedra, edges with two equivalent Ni(3)Dy3As4 tetrahedra, and faces with two equivalent Ni(3)Dy3As4 tetrahedra. In the third Ni site, Ni(3) is bonded to one Dy(2), two equivalent Dy(1), two equivalent As(1), and two equivalent As(2) atoms to form distorted NiDy3As4 tetrahedra that share corners with two equivalent Ni(2)DyAs4 tetrahedra, corners with six equivalent Ni(3)Dy3As4 tetrahedra, edges with two equivalent Ni(3)Dy3As4 tetrahedra, edges with two equivalent Ni(2)DyAs4 tetrahedra, faces with two equivalent Ni(3)Dy3As4 tetrahedra, and faces with two equivalent Ni(2)DyAs4 tetrahedra. In the fourth Ni site, Ni(4) is bonded in a 5-coordinate geometry to one As(2), two equivalent As(1), and two equivalent As(3) atoms. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to two equivalent Dy(2), one Ni(2), two equivalent Ni(1), two equivalent Ni(3), and two equivalent Ni(4) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to two equivalent Dy(1), one Ni(4), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. In the third As site, As(3) is bonded in a 9-coordinate geometry to three equivalent Ni(2) and six equivalent Ni(4) atoms.

Dy2Ni12As7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 18-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), six equivalent Ni(3), and six equivalent As(2) atoms. All Dy(1)-Ni(1) bond lengths are 3.27 Å. All Dy(1)-Ni(2) bond lengths are 3.14 Å. All Dy(1)-Ni(3) bond lengths are 3.14 Å. All Dy(1)-As(2) bond lengths are 2.98 Å. In the second Dy site, Dy(2) is bonded in a 15-coordinate geometry to three equivalent Ni(3), six equivalent Ni(1), and six equivalent As(1) atoms. All Dy(2)-Ni(3) bond lengths are 3.22 Å. All Dy(2)-Ni(1) bond lengths are 3.07 Å. All Dy(2)-As(1) bond lengths are 2.97 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Dy(1), two equivalent Dy(2), two equivalent As(1), and two equivalent As(2) atoms. There is one shorter (2.33 Å) and one longer (2.34 Å) Ni(1)-As(1) bond length. Both Ni(1)-As(2) bond lengths are 2.41 Å. In the second Ni site, Ni(2) is bonded to one Dy(1), one As(1), one As(3), and two equivalent As(2) atoms to form distorted NiDyAs4 tetrahedra that share corners with two equivalent Ni(3)Dy3As4 tetrahedra, corners with six equivalent Ni(2)DyAs4 tetrahedra, edges with two equivalent Ni(3)Dy3As4 tetrahedra, and faces with two equivalent Ni(3)Dy3As4 tetrahedra. The Ni(2)-As(1) bond length is 2.33 Å. The Ni(2)-As(3) bond length is 2.27 Å. Both Ni(2)-As(2) bond lengths are 2.39 Å. In the third Ni site, Ni(3) is bonded to one Dy(2), two equivalent Dy(1), two equivalent As(1), and two equivalent As(2) atoms to form distorted NiDy3As4 tetrahedra that share corners with two equivalent Ni(2)DyAs4 tetrahedra, corners with six equivalent Ni(3)Dy3As4 tetrahedra, edges with two equivalent Ni(3)Dy3As4 tetrahedra, edges with two equivalent Ni(2)DyAs4 tetrahedra, faces with two equivalent Ni(3)Dy3As4 tetrahedra, and faces with two equivalent Ni(2)DyAs4 tetrahedra. Both Ni(3)-As(1) bond lengths are 2.39 Å. There is one shorter (2.36 Å) and one longer (2.43 Å) Ni(3)-As(2) bond length. In the fourth Ni site, Ni(4) is bonded in a 5-coordinate geometry to one As(2), two equivalent As(1), and two equivalent As(3) atoms. The Ni(4)-As(2) bond length is 2.42 Å. Both Ni(4)-As(1) bond lengths are 2.63 Å. Both Ni(4)-As(3) bond lengths are 2.57 Å. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to two equivalent Dy(2), one Ni(2), two equivalent Ni(1), two equivalent Ni(3), and two equivalent Ni(4) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to two equivalent Dy(1), one Ni(4), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. In the third As site, As(3) is bonded in a 9-coordinate geometry to three equivalent Ni(2) and six equivalent Ni(4) atoms.

[CIF] data_Dy2Ni12As7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.362 _cell_length_b 9.362 _cell_length_c 3.832 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Ni12As7 _chemical_formula_sum 'Dy2 Ni12 As7' _cell_volume 290.855 _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 0.667 0.333 0.000 1.0 Dy Dy1 1 0.333 0.667 0.500 1.0 Ni Ni2 1 0.057 0.619 0.000 1.0 Ni Ni3 1 0.562 0.943 0.000 1.0 Ni Ni4 1 0.381 0.438 0.000 1.0 Ni Ni5 1 0.279 0.127 0.000 1.0 Ni Ni6 1 0.848 0.721 0.000 1.0 Ni Ni7 1 0.873 0.152 0.000 1.0 Ni Ni8 1 0.426 0.047 0.500 1.0 Ni Ni9 1 0.622 0.574 0.500 1.0 Ni Ni10 1 0.953 0.378 0.500 1.0 Ni Ni11 1 0.095 0.884 0.500 1.0 Ni Ni12 1 0.789 0.905 0.500 1.0 Ni Ni13 1 0.116 0.211 0.500 1.0 As As14 1 0.287 0.883 0.000 1.0 As As15 1 0.595 0.713 0.000 1.0 As As16 1 0.117 0.405 0.000 1.0 As As17 1 0.407 0.296 0.500 1.0 As As18 1 0.890 0.593 0.500 1.0 As As19 1 0.704 0.110 0.500 1.0 As As20 1 0.000 0.000 0.000 1.0 [/CIF]

Na3Pd

Fm-3m

cubic

Na3Pd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Na(2) and four equivalent Pd(1) atoms to form a mixture of distorted face, corner, and edge-sharing NaNa4Pd4 tetrahedra. In the second Na site, Na(2) is bonded in a 14-coordinate geometry to eight equivalent Na(1) and six equivalent Pd(1) atoms. Pd(1) is bonded in a distorted body-centered cubic geometry to six equivalent Na(2) and eight equivalent Na(1) atoms.

Na3Pd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Na(2) and four equivalent Pd(1) atoms to form a mixture of distorted face, corner, and edge-sharing NaNa4Pd4 tetrahedra. All Na(1)-Na(2) bond lengths are 3.10 Å. All Na(1)-Pd(1) bond lengths are 3.10 Å. In the second Na site, Na(2) is bonded in a 14-coordinate geometry to eight equivalent Na(1) and six equivalent Pd(1) atoms. All Na(2)-Pd(1) bond lengths are 3.58 Å. Pd(1) is bonded in a distorted body-centered cubic geometry to six equivalent Na(2) and eight equivalent Na(1) atoms.

[CIF] data_Na3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.056 _cell_length_b 5.056 _cell_length_c 5.056 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Pd _chemical_formula_sum 'Na3 Pd1' _cell_volume 91.400 _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 0.000 0.000 0.000 1.0 Na Na1 1 0.500 0.500 0.500 1.0 Na Na2 1 0.250 0.250 0.250 1.0 Pd Pd3 1 0.750 0.750 0.750 1.0 [/CIF]

K4Sn(SO)4

P-1

triclinic

K4Sn(SO)4 crystallizes in the triclinic P-1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded to one S(3), two equivalent S(2), two equivalent S(4), and one O(4) atom to form distorted KS5O octahedra that share a cornercorner with one K(4)S3O5 hexagonal bipyramid, corners with three equivalent Sn(1)S4 tetrahedra, corners with three equivalent K(2)S3O2 trigonal bipyramids, edges with two equivalent K(1)S5O octahedra, an edgeedge with one Sn(1)S4 tetrahedra, edges with two equivalent K(2)S3O2 trigonal bipyramids, and a faceface with one K(4)S3O5 hexagonal bipyramid. In the second K site, K(2) is bonded to one S(4), two equivalent S(2), one O(2), and one O(4) atom to form distorted KS3O2 trigonal bipyramids that share a cornercorner with one K(4)S3O5 hexagonal bipyramid, corners with three equivalent K(1)S5O octahedra, corners with three equivalent Sn(1)S4 tetrahedra, an edgeedge with one K(4)S3O5 hexagonal bipyramid, edges with two equivalent K(1)S5O octahedra, and an edgeedge with one K(2)S3O2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-89°. In the third K site, K(3) is bonded in a 6-coordinate geometry to one S(2), one S(4), one O(1), one O(4), and two equivalent O(3) atoms. In the fourth K site, K(4) is bonded to one S(1), one S(3), one S(4), one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted KS3O5 hexagonal bipyramids that share a cornercorner with one K(1)S5O octahedra, a cornercorner with one O(3)K3S tetrahedra, corners with three equivalent Sn(1)S4 tetrahedra, a cornercorner with one K(2)S3O2 trigonal bipyramid, an edgeedge with one K(4)S3O5 hexagonal bipyramid, an edgeedge with one K(2)S3O2 trigonal bipyramid, and a faceface with one K(1)S5O octahedra. The corner-sharing octahedral tilt angles are 5°. Sn(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form SnS4 tetrahedra that share corners with three equivalent K(4)S3O5 hexagonal bipyramids, corners with three equivalent K(1)S5O octahedra, a cornercorner with one O(3)K3S tetrahedra, corners with three equivalent K(2)S3O2 trigonal bipyramids, and an edgeedge with one K(1)S5O octahedra. The corner-sharing octahedral tilt angles range from 7-87°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one K(4), one Sn(1), and one O(3) atom. In the second S site, S(2) is bonded to one K(3), two equivalent K(1), two equivalent K(2), and one Sn(1) atom to form distorted SK5Sn octahedra that share corners with two equivalent S(4)K5Sn octahedra, corners with two equivalent O(3)K3S tetrahedra, edges with two equivalent S(2)K5Sn octahedra, and edges with three equivalent S(4)K5Sn octahedra. The corner-sharing octahedral tilt angles range from 13-30°. In the third S site, S(3) is bonded in a distorted single-bond geometry to one K(1), one K(4), one Sn(1), and one O(4) atom. In the fourth S site, S(4) is bonded to one K(2), one K(3), one K(4), two equivalent K(1), and one Sn(1) atom to form SK5Sn octahedra that share corners with two equivalent S(2)K5Sn octahedra, corners with three equivalent O(3)K3S tetrahedra, an edgeedge with one S(4)K5Sn octahedra, and edges with three equivalent S(2)K5Sn octahedra. The corner-sharing octahedral tilt angles range from 13-30°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one K(3), two equivalent K(4), and one O(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(2), one K(4), and one O(1) atom. In the third O site, O(3) is bonded to one K(4), two equivalent K(3), and one S(1) atom to form distorted OK3S tetrahedra that share a cornercorner with one K(4)S3O5 hexagonal bipyramid, corners with two equivalent S(2)K5Sn octahedra, corners with three equivalent S(4)K5Sn octahedra, a cornercorner with one Sn(1)S4 tetrahedra, and an edgeedge with one O(3)K3S tetrahedra. The corner-sharing octahedral tilt angles range from 1-92°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one K(4), and one S(3) atom.

K4Sn(SO)4 crystallizes in the triclinic P-1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded to one S(3), two equivalent S(2), two equivalent S(4), and one O(4) atom to form distorted KS5O octahedra that share a cornercorner with one K(4)S3O5 hexagonal bipyramid, corners with three equivalent Sn(1)S4 tetrahedra, corners with three equivalent K(2)S3O2 trigonal bipyramids, edges with two equivalent K(1)S5O octahedra, an edgeedge with one Sn(1)S4 tetrahedra, edges with two equivalent K(2)S3O2 trigonal bipyramids, and a faceface with one K(4)S3O5 hexagonal bipyramid. The K(1)-S(3) bond length is 3.18 Å. There is one shorter (3.19 Å) and one longer (3.27 Å) K(1)-S(2) bond length. There is one shorter (3.28 Å) and one longer (3.34 Å) K(1)-S(4) bond length. The K(1)-O(4) bond length is 2.79 Å. In the second K site, K(2) is bonded to one S(4), two equivalent S(2), one O(2), and one O(4) atom to form distorted KS3O2 trigonal bipyramids that share a cornercorner with one K(4)S3O5 hexagonal bipyramid, corners with three equivalent K(1)S5O octahedra, corners with three equivalent Sn(1)S4 tetrahedra, an edgeedge with one K(4)S3O5 hexagonal bipyramid, edges with two equivalent K(1)S5O octahedra, and an edgeedge with one K(2)S3O2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-89°. The K(2)-S(4) bond length is 3.08 Å. There is one shorter (3.13 Å) and one longer (3.33 Å) K(2)-S(2) bond length. The K(2)-O(2) bond length is 3.06 Å. The K(2)-O(4) bond length is 2.70 Å. In the third K site, K(3) is bonded in a 6-coordinate geometry to one S(2), one S(4), one O(1), one O(4), and two equivalent O(3) atoms. The K(3)-S(2) bond length is 3.43 Å. The K(3)-S(4) bond length is 3.27 Å. The K(3)-O(1) bond length is 2.97 Å. The K(3)-O(4) bond length is 3.21 Å. There is one shorter (2.70 Å) and one longer (2.73 Å) K(3)-O(3) bond length. In the fourth K site, K(4) is bonded to one S(1), one S(3), one S(4), one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted KS3O5 hexagonal bipyramids that share a cornercorner with one K(1)S5O octahedra, a cornercorner with one O(3)K3S tetrahedra, corners with three equivalent Sn(1)S4 tetrahedra, a cornercorner with one K(2)S3O2 trigonal bipyramid, an edgeedge with one K(4)S3O5 hexagonal bipyramid, an edgeedge with one K(2)S3O2 trigonal bipyramid, and a faceface with one K(1)S5O octahedra. The corner-sharing octahedral tilt angles are 5°. The K(4)-S(1) bond length is 3.35 Å. The K(4)-S(3) bond length is 3.17 Å. The K(4)-S(4) bond length is 3.39 Å. The K(4)-O(2) bond length is 3.20 Å. The K(4)-O(3) bond length is 2.76 Å. The K(4)-O(4) bond length is 2.92 Å. There is one shorter (2.95 Å) and one longer (3.09 Å) K(4)-O(1) bond length. Sn(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form SnS4 tetrahedra that share corners with three equivalent K(4)S3O5 hexagonal bipyramids, corners with three equivalent K(1)S5O octahedra, a cornercorner with one O(3)K3S tetrahedra, corners with three equivalent K(2)S3O2 trigonal bipyramids, and an edgeedge with one K(1)S5O octahedra. The corner-sharing octahedral tilt angles range from 7-87°. The Sn(1)-S(1) bond length is 2.52 Å. The Sn(1)-S(2) bond length is 2.40 Å. The Sn(1)-S(3) bond length is 2.52 Å. The Sn(1)-S(4) bond length is 2.38 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one K(4), one Sn(1), and one O(3) atom. The S(1)-O(3) bond length is 1.58 Å. In the second S site, S(2) is bonded to one K(3), two equivalent K(1), two equivalent K(2), and one Sn(1) atom to form distorted SK5Sn octahedra that share corners with two equivalent S(4)K5Sn octahedra, corners with two equivalent O(3)K3S tetrahedra, edges with two equivalent S(2)K5Sn octahedra, and edges with three equivalent S(4)K5Sn octahedra. The corner-sharing octahedral tilt angles range from 13-30°. In the third S site, S(3) is bonded in a distorted single-bond geometry to one K(1), one K(4), one Sn(1), and one O(4) atom. The S(3)-O(4) bond length is 1.63 Å. In the fourth S site, S(4) is bonded to one K(2), one K(3), one K(4), two equivalent K(1), and one Sn(1) atom to form SK5Sn octahedra that share corners with two equivalent S(2)K5Sn octahedra, corners with three equivalent O(3)K3S tetrahedra, an edgeedge with one S(4)K5Sn octahedra, and edges with three equivalent S(2)K5Sn octahedra. The corner-sharing octahedral tilt angles range from 13-30°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one K(3), two equivalent K(4), and one O(2) atom. The O(1)-O(2) bond length is 1.29 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(2), one K(4), and one O(1) atom. In the third O site, O(3) is bonded to one K(4), two equivalent K(3), and one S(1) atom to form distorted OK3S tetrahedra that share a cornercorner with one K(4)S3O5 hexagonal bipyramid, corners with two equivalent S(2)K5Sn octahedra, corners with three equivalent S(4)K5Sn octahedra, a cornercorner with one Sn(1)S4 tetrahedra, and an edgeedge with one O(3)K3S tetrahedra. The corner-sharing octahedral tilt angles range from 1-92°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one K(4), and one S(3) atom.

[CIF] data_K4Sn(SO)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.773 _cell_length_b 8.046 _cell_length_c 11.872 _cell_angle_alpha 93.639 _cell_angle_beta 91.003 _cell_angle_gamma 110.566 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Sn(SO)4 _chemical_formula_sum 'K8 Sn2 S8 O8' _cell_volume 693.197 _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 K K0 1 0.203 0.835 0.472 1.0 K K1 1 0.797 0.165 0.528 1.0 K K2 1 0.597 0.619 0.350 1.0 K K3 1 0.403 0.381 0.650 1.0 K K4 1 0.422 0.995 0.833 1.0 K K5 1 0.578 0.005 0.167 1.0 K K6 1 0.044 0.721 0.105 1.0 K K7 1 0.956 0.279 0.895 1.0 Sn Sn8 1 0.813 0.786 0.717 1.0 Sn Sn9 1 0.187 0.214 0.283 1.0 S S10 1 0.745 0.790 0.924 1.0 S S11 1 0.255 0.210 0.076 1.0 S S12 1 0.550 0.785 0.607 1.0 S S13 1 0.450 0.215 0.393 1.0 S S14 1 0.887 0.505 0.701 1.0 S S15 1 0.113 0.495 0.299 1.0 S S16 1 0.080 0.037 0.688 1.0 S S17 1 0.920 0.963 0.312 1.0 O O18 1 0.271 0.643 0.928 1.0 O O19 1 0.729 0.357 0.072 1.0 O O20 1 0.634 0.444 0.120 1.0 O O21 1 0.366 0.556 0.880 1.0 O O22 1 0.298 0.036 0.043 1.0 O O23 1 0.702 0.964 0.957 1.0 O O24 1 0.290 0.670 0.278 1.0 O O25 1 0.710 0.330 0.722 1.0 [/CIF]

Gd2IrNi

Fm-3m

cubic

Gd2IrNi is Heusler structured and crystallizes in the cubic Fm-3m space group. Gd(1) is bonded in a body-centered cubic geometry to four equivalent Ir(1) and four equivalent Ni(1) atoms. Ir(1) is bonded in a body-centered cubic geometry to eight equivalent Gd(1) atoms. Ni(1) is bonded in a body-centered cubic geometry to eight equivalent Gd(1) atoms.

Gd2IrNi is Heusler structured and crystallizes in the cubic Fm-3m space group. Gd(1) is bonded in a body-centered cubic geometry to four equivalent Ir(1) and four equivalent Ni(1) atoms. All Gd(1)-Ir(1) bond lengths are 2.97 Å. All Gd(1)-Ni(1) bond lengths are 2.97 Å. Ir(1) is bonded in a body-centered cubic geometry to eight equivalent Gd(1) atoms. Ni(1) is bonded in a body-centered cubic geometry to eight equivalent Gd(1) atoms.

[CIF] data_Gd2NiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.842 _cell_length_b 4.842 _cell_length_c 4.842 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2NiIr _chemical_formula_sum 'Gd2 Ni1 Ir1' _cell_volume 80.285 _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 Gd Gd0 1 0.250 0.250 0.250 1.0 Gd Gd1 1 0.750 0.750 0.750 1.0 Ni Ni2 1 0.000 0.000 0.000 1.0 Ir Ir3 1 0.500 0.500 0.500 1.0 [/CIF]

BaHgSnS4

Ama2

orthorhombic

BaHgSnS4 crystallizes in the orthorhombic Ama2 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. Hg(1) is bonded in a rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. Sn(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1), one Hg(1), and one Sn(1) atom. In the second S site, S(2) is bonded to two equivalent Ba(1), one Hg(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing SBa2SnHg tetrahedra. In the third S site, S(3) is bonded to two equivalent Ba(1), one Hg(1), and one Sn(1) atom to form a mixture of edge and corner-sharing SBa2SnHg trigonal pyramids.

BaHgSnS4 crystallizes in the orthorhombic Ama2 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. Both Ba(1)-S(2) bond lengths are 3.29 Å. Both Ba(1)-S(3) bond lengths are 3.29 Å. There are two shorter (3.35 Å) and two longer (3.39 Å) Ba(1)-S(1) bond lengths. Hg(1) is bonded in a rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. The Hg(1)-S(2) bond length is 2.81 Å. The Hg(1)-S(3) bond length is 2.47 Å. Both Hg(1)-S(1) bond lengths are 2.65 Å. Sn(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. The Sn(1)-S(2) bond length is 2.38 Å. The Sn(1)-S(3) bond length is 2.46 Å. Both Sn(1)-S(1) bond lengths are 2.44 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1), one Hg(1), and one Sn(1) atom. In the second S site, S(2) is bonded to two equivalent Ba(1), one Hg(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing SBa2SnHg tetrahedra. In the third S site, S(3) is bonded to two equivalent Ba(1), one Hg(1), and one Sn(1) atom to form a mixture of edge and corner-sharing SBa2SnHg trigonal pyramids.

[CIF] data_BaSnHgS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.470 _cell_length_b 6.470 _cell_length_c 11.091 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 117.188 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSnHgS4 _chemical_formula_sum 'Ba2 Sn2 Hg2 S8' _cell_volume 412.908 _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 0.950 0.950 0.500 1.0 Ba Ba1 1 0.950 0.950 0.000 1.0 Sn Sn2 1 0.252 0.675 0.750 1.0 Sn Sn3 1 0.675 0.252 0.250 1.0 Hg Hg4 1 0.673 0.330 0.750 1.0 Hg Hg5 1 0.330 0.673 0.250 1.0 S S6 1 1.000 0.469 0.582 1.0 S S7 1 0.469 1.000 0.418 1.0 S S8 1 0.649 0.753 0.750 1.0 S S9 1 0.753 0.649 0.250 1.0 S S10 1 1.000 0.469 0.918 1.0 S S11 1 0.469 1.000 0.082 1.0 S S12 1 0.254 0.057 0.750 1.0 S S13 1 0.057 0.254 0.250 1.0 [/CIF]

Pr7Ni5In6Ge3

P-6

hexagonal

Pr7Ni5In6Ge3 crystallizes in the hexagonal P-6 space group. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to six equivalent Ni(3) and six equivalent Ge(1) atoms to form face-sharing PrNi6Ge6 cuboctahedra. In the second Pr site, Pr(2) is bonded in a 11-coordinate geometry to one Ni(1), two equivalent Ni(3), two equivalent In(2), four equivalent In(1), and two equivalent Ge(1) atoms. In the third Pr site, Pr(3) is bonded in a 11-coordinate geometry to one Ni(2), two equivalent Ni(3), two equivalent In(1), four equivalent In(2), and two equivalent Ge(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Pr(2) and six equivalent In(1) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Pr(3) and six equivalent In(2) atoms. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Pr(3), one In(1), and two equivalent Ge(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 9-coordinate geometry to two equivalent Pr(3), four equivalent Pr(2), one Ni(3), and two equivalent Ni(1) atoms. In the second In site, In(2) is bonded in a 11-coordinate geometry to two equivalent Pr(2), four equivalent Pr(3), two equivalent Ni(2), two equivalent In(2), and one Ge(1) atom. Ge(1) is bonded in a 9-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Pr(3), two equivalent Ni(3), and one In(2) atom.

Pr7Ni5In6Ge3 crystallizes in the hexagonal P-6 space group. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to six equivalent Ni(3) and six equivalent Ge(1) atoms to form face-sharing PrNi6Ge6 cuboctahedra. All Pr(1)-Ni(3) bond lengths are 3.26 Å. All Pr(1)-Ge(1) bond lengths are 3.15 Å. In the second Pr site, Pr(2) is bonded in a 11-coordinate geometry to one Ni(1), two equivalent Ni(3), two equivalent In(2), four equivalent In(1), and two equivalent Ge(1) atoms. The Pr(2)-Ni(1) bond length is 3.11 Å. Both Pr(2)-Ni(3) bond lengths are 2.99 Å. Both Pr(2)-In(2) bond lengths are 3.43 Å. There are two shorter (3.37 Å) and two longer (3.48 Å) Pr(2)-In(1) bond lengths. Both Pr(2)-Ge(1) bond lengths are 3.12 Å. In the third Pr site, Pr(3) is bonded in a 11-coordinate geometry to one Ni(2), two equivalent Ni(3), two equivalent In(1), four equivalent In(2), and two equivalent Ge(1) atoms. The Pr(3)-Ni(2) bond length is 3.14 Å. Both Pr(3)-Ni(3) bond lengths are 3.05 Å. Both Pr(3)-In(1) bond lengths are 3.35 Å. There are two shorter (3.40 Å) and two longer (3.49 Å) Pr(3)-In(2) bond lengths. Both Pr(3)-Ge(1) bond lengths are 3.10 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Pr(2) and six equivalent In(1) atoms. All Ni(1)-In(1) bond lengths are 2.79 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Pr(3) and six equivalent In(2) atoms. All Ni(2)-In(2) bond lengths are 2.78 Å. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Pr(3), one In(1), and two equivalent Ge(1) atoms. The Ni(3)-In(1) bond length is 2.72 Å. Both Ni(3)-Ge(1) bond lengths are 2.42 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 9-coordinate geometry to two equivalent Pr(3), four equivalent Pr(2), one Ni(3), and two equivalent Ni(1) atoms. In the second In site, In(2) is bonded in a 11-coordinate geometry to two equivalent Pr(2), four equivalent Pr(3), two equivalent Ni(2), two equivalent In(2), and one Ge(1) atom. Both In(2)-In(2) bond lengths are 3.17 Å. The In(2)-Ge(1) bond length is 2.94 Å. Ge(1) is bonded in a 9-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Pr(3), two equivalent Ni(3), and one In(2) atom.

[CIF] data_Pr7In6Ni5Ge3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.469 _cell_length_b 11.469 _cell_length_c 4.198 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr7In6Ni5Ge3 _chemical_formula_sum 'Pr7 In6 Ni5 Ge3' _cell_volume 478.209 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.333 0.667 0.000 1.0 Pr Pr1 1 0.712 0.750 0.000 1.0 Pr Pr2 1 0.038 0.288 0.000 1.0 Pr Pr3 1 0.250 0.962 0.000 1.0 Pr Pr4 1 0.954 0.591 0.000 1.0 Pr Pr5 1 0.637 0.046 0.000 1.0 Pr Pr6 1 0.409 0.363 0.000 1.0 In In7 1 0.847 0.015 0.500 1.0 In In8 1 0.167 0.153 0.500 1.0 In In9 1 0.985 0.833 0.500 1.0 In In10 1 0.814 0.311 0.500 1.0 In In11 1 0.497 0.186 0.500 1.0 In In12 1 0.689 0.503 0.500 1.0 Ni Ni13 1 0.000 0.000 0.000 1.0 Ni Ni14 1 0.667 0.333 0.000 1.0 Ni Ni15 1 0.170 0.750 0.500 1.0 Ni Ni16 1 0.580 0.830 0.500 1.0 Ni Ni17 1 0.250 0.420 0.500 1.0 Ge Ge18 1 0.487 0.588 0.500 1.0 Ge Ge19 1 0.101 0.513 0.500 1.0 Ge Ge20 1 0.412 0.899 0.500 1.0 [/CIF]

CrZn2N2

C2/m

monoclinic

CrZn2N2 crystallizes in the monoclinic C2/m space group. Cr(1) is bonded in a distorted T-shaped geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one N(2) and two equivalent N(1) atoms. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Cr(1), two equivalent Zn(1), and two equivalent Zn(2) atoms to form distorted NZn4Cr square pyramids that share corners with two equivalent N(1)Zn4Cr square pyramids, corners with four equivalent N(2)Zn3Cr2 trigonal bipyramids, an edgeedge with one N(1)Zn4Cr square pyramid, and edges with two equivalent N(2)Zn3Cr2 trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Cr(1), one Zn(1), and two equivalent Zn(2) atoms to form distorted NZn3Cr2 trigonal bipyramids that share corners with four equivalent N(1)Zn4Cr square pyramids, corners with two equivalent N(2)Zn3Cr2 trigonal bipyramids, edges with two equivalent N(1)Zn4Cr square pyramids, and an edgeedge with one N(2)Zn3Cr2 trigonal bipyramid.

CrZn2N2 crystallizes in the monoclinic C2/m space group. Cr(1) is bonded in a distorted T-shaped geometry to one N(1) and two equivalent N(2) atoms. The Cr(1)-N(1) bond length is 1.74 Å. There is one shorter (1.82 Å) and one longer (1.87 Å) Cr(1)-N(2) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one N(2) and two equivalent N(1) atoms. The Zn(1)-N(2) bond length is 2.00 Å. Both Zn(1)-N(1) bond lengths are 2.34 Å. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There is one shorter (2.11 Å) and one longer (2.17 Å) Zn(2)-N(1) bond length. Both Zn(2)-N(2) bond lengths are 2.44 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Cr(1), two equivalent Zn(1), and two equivalent Zn(2) atoms to form distorted NZn4Cr square pyramids that share corners with two equivalent N(1)Zn4Cr square pyramids, corners with four equivalent N(2)Zn3Cr2 trigonal bipyramids, an edgeedge with one N(1)Zn4Cr square pyramid, and edges with two equivalent N(2)Zn3Cr2 trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Cr(1), one Zn(1), and two equivalent Zn(2) atoms to form distorted NZn3Cr2 trigonal bipyramids that share corners with four equivalent N(1)Zn4Cr square pyramids, corners with two equivalent N(2)Zn3Cr2 trigonal bipyramids, edges with two equivalent N(1)Zn4Cr square pyramids, and an edgeedge with one N(2)Zn3Cr2 trigonal bipyramid.

[CIF] data_Zn2CrN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.543 _cell_length_b 5.543 _cell_length_c 6.185 _cell_angle_alpha 61.503 _cell_angle_beta 61.503 _cell_angle_gamma 48.912 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2CrN2 _chemical_formula_sum 'Zn4 Cr2 N4' _cell_volume 121.963 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.707 0.707 0.751 1.0 Zn Zn1 1 0.293 0.293 0.249 1.0 Zn Zn2 1 0.060 0.060 0.190 1.0 Zn Zn3 1 0.940 0.940 0.810 1.0 Cr Cr4 1 0.357 0.357 0.654 1.0 Cr Cr5 1 0.643 0.643 0.346 1.0 N N6 1 0.157 0.157 0.783 1.0 N N7 1 0.843 0.843 0.217 1.0 N N8 1 0.530 0.530 0.690 1.0 N N9 1 0.470 0.470 0.310 1.0 [/CIF]

Fe4OF7

P2_1

monoclinic

Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(3), one F(4), and two equivalent F(5) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, an edgeedge with one Fe(2)F6 octahedra, and an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the second Fe site, Fe(2) is bonded to one F(1), one F(4), one F(6), one F(7), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, an edgeedge with one Fe(1)OF5 octahedra, and an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the third Fe site, Fe(3) is bonded to one O(1), one F(4), one F(5), one F(7), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, an edgeedge with one Fe(1)OF5 octahedra, and an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(1), one F(2), one F(7), and two equivalent F(6) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, an edgeedge with one Fe(2)F6 octahedra, and an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom.

Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(3), one F(4), and two equivalent F(5) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, an edgeedge with one Fe(2)F6 octahedra, and an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. The Fe(1)-O(1) bond length is 2.04 Å. The Fe(1)-F(1) bond length is 2.06 Å. The Fe(1)-F(3) bond length is 2.11 Å. The Fe(1)-F(4) bond length is 2.17 Å. There is one shorter (2.07 Å) and one longer (2.18 Å) Fe(1)-F(5) bond length. In the second Fe site, Fe(2) is bonded to one F(1), one F(4), one F(6), one F(7), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, an edgeedge with one Fe(1)OF5 octahedra, and an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. The Fe(2)-F(1) bond length is 2.10 Å. The Fe(2)-F(4) bond length is 2.11 Å. The Fe(2)-F(6) bond length is 2.15 Å. The Fe(2)-F(7) bond length is 2.06 Å. There is one shorter (2.04 Å) and one longer (2.14 Å) Fe(2)-F(3) bond length. In the third Fe site, Fe(3) is bonded to one O(1), one F(4), one F(5), one F(7), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, an edgeedge with one Fe(1)OF5 octahedra, and an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. The Fe(3)-O(1) bond length is 1.90 Å. The Fe(3)-F(4) bond length is 2.02 Å. The Fe(3)-F(5) bond length is 2.05 Å. The Fe(3)-F(7) bond length is 2.05 Å. There is one shorter (2.05 Å) and one longer (2.06 Å) Fe(3)-F(2) bond length. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(1), one F(2), one F(7), and two equivalent F(6) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, an edgeedge with one Fe(2)F6 octahedra, and an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. The Fe(4)-O(1) bond length is 1.97 Å. The Fe(4)-F(1) bond length is 2.14 Å. The Fe(4)-F(2) bond length is 2.20 Å. The Fe(4)-F(7) bond length is 2.19 Å. There is one shorter (2.08 Å) and one longer (2.16 Å) Fe(4)-F(6) bond length. O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom.

[CIF] data_Fe4OF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.780 _cell_length_b 8.104 _cell_length_c 8.039 _cell_angle_alpha 72.536 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe4OF7 _chemical_formula_sum 'Fe8 O2 F14' _cell_volume 297.066 _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 0.491 0.140 0.622 1.0 Fe Fe1 1 0.500 0.873 0.381 1.0 Fe Fe2 1 0.484 0.373 0.865 1.0 Fe Fe3 1 0.521 0.629 0.117 1.0 Fe Fe4 1 0.984 0.752 0.760 1.0 Fe Fe5 1 0.021 0.496 0.508 1.0 Fe Fe6 1 1.000 0.252 0.244 1.0 Fe Fe7 1 0.991 0.985 0.003 1.0 O O8 1 0.809 0.771 0.965 1.0 O O9 1 0.309 0.354 0.660 1.0 F F10 1 0.807 0.278 0.470 1.0 F F11 1 0.791 0.536 0.729 1.0 F F12 1 0.802 0.021 0.228 1.0 F F13 1 0.700 0.908 0.603 1.0 F F14 1 0.705 0.160 0.855 1.0 F F15 1 0.707 0.646 0.357 1.0 F F16 1 0.686 0.388 0.085 1.0 F F17 1 0.307 0.847 0.155 1.0 F F18 1 0.291 0.589 0.896 1.0 F F19 1 0.302 0.104 0.397 1.0 F F20 1 0.200 0.217 0.022 1.0 F F21 1 0.186 0.737 0.540 1.0 F F22 1 0.205 0.965 0.770 1.0 F F23 1 0.207 0.479 0.268 1.0 [/CIF]

Bi2O3

P1

triclinic

Bi2O3 crystallizes in the triclinic P1 space group. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 1-coordinate geometry to one O(1) and three equivalent O(3) atoms. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Bi(1) and one Bi(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Bi(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Bi(2) and three equivalent Bi(1) atoms.

Bi2O3 crystallizes in the triclinic P1 space group. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 1-coordinate geometry to one O(1) and three equivalent O(3) atoms. The Bi(1)-O(1) bond length is 1.78 Å. There are a spread of Bi(1)-O(3) bond distances ranging from 2.31-2.82 Å. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(2) atoms. The Bi(2)-O(1) bond length is 2.66 Å. The Bi(2)-O(3) bond length is 2.80 Å. There are a spread of Bi(2)-O(2) bond distances ranging from 2.25-2.32 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Bi(1) and one Bi(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Bi(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Bi(2) and three equivalent Bi(1) atoms.

[CIF] data_Bi2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.741 _cell_length_b 3.988 _cell_length_c 7.287 _cell_angle_alpha 105.857 _cell_angle_beta 90.200 _cell_angle_gamma 116.368 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2O3 _chemical_formula_sum 'Bi2 O3' _cell_volume 92.724 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.988 0.959 0.987 1.0 Bi Bi1 1 0.566 0.571 0.508 1.0 O O2 1 0.685 0.463 0.843 1.0 O O3 1 0.901 0.212 0.528 1.0 O O4 1 0.467 0.716 0.161 1.0 [/CIF]

Er2RuZn

Fm-3m

cubic

Er2RuZn 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 Ru(1) and four equivalent Zn(1) atoms. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms.

Er2RuZn 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 Ru(1) and four equivalent Zn(1) atoms. All Er(1)-Ru(1) bond lengths are 2.96 Å. All Er(1)-Zn(1) bond lengths are 2.96 Å. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms.

[CIF] data_Er2ZnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.832 _cell_length_b 4.832 _cell_length_c 4.834 _cell_angle_alpha 60.039 _cell_angle_beta 60.039 _cell_angle_gamma 60.009 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2ZnRu _chemical_formula_sum 'Er2 Zn1 Ru1' _cell_volume 79.838 _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 1.000 1.000 0.000 1.0 Er Er1 1 0.500 0.500 0.499 1.0 Zn Zn2 1 0.750 0.750 0.750 1.0 Ru Ru3 1 0.250 0.250 0.250 1.0 [/CIF]

LiNH4SO4

Pna2_1

orthorhombic

LiNH4SO4 crystallizes in the orthorhombic Pna2_1 space group. The structure consists of four ammonium molecules inside a LiSO4 framework. In the LiSO4 framework, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one S(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one S(1) atom.

LiNH4SO4 crystallizes in the orthorhombic Pna2_1 space group. The structure consists of four ammonium molecules inside a LiSO4 framework. In the LiSO4 framework, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent S(1)O4 tetrahedra. The Li(1)-O(1) bond length is 1.95 Å. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(4) bond length is 1.97 Å. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. The S(1)-O(1) bond length is 1.48 Å. The S(1)-O(2) bond length is 1.48 Å. The S(1)-O(3) bond length is 1.50 Å. The S(1)-O(4) bond length is 1.50 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one S(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one S(1) atom.

[CIF] data_LiH4SNO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.307 _cell_length_b 8.887 _cell_length_c 9.309 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiH4SNO4 _chemical_formula_sum 'Li4 H16 S4 N4 O16' _cell_volume 439.066 _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 0.262 0.821 0.413 1.0 Li Li1 1 0.262 0.321 0.087 1.0 Li Li2 1 0.762 0.179 0.587 1.0 Li Li3 1 0.762 0.679 0.913 1.0 H H4 1 0.713 0.596 0.348 1.0 H H5 1 0.931 0.979 0.230 1.0 H H6 1 0.931 0.479 0.270 1.0 H H7 1 0.713 0.096 0.152 1.0 H H8 1 0.213 0.904 0.848 1.0 H H9 1 0.163 0.094 0.839 1.0 H H10 1 0.213 0.404 0.652 1.0 H H11 1 0.663 0.906 0.161 1.0 H H12 1 0.153 0.488 0.811 1.0 H H13 1 0.153 0.988 0.689 1.0 H H14 1 0.663 0.406 0.339 1.0 H H15 1 0.653 0.012 0.311 1.0 H H16 1 0.163 0.594 0.661 1.0 H H17 1 0.653 0.512 0.189 1.0 H H18 1 0.431 0.521 0.730 1.0 H H19 1 0.431 0.021 0.770 1.0 S S20 1 0.261 0.706 0.084 1.0 S S21 1 0.761 0.294 0.916 1.0 S S22 1 0.761 0.794 0.584 1.0 S S23 1 0.261 0.206 0.416 1.0 N N24 1 0.242 0.501 0.714 1.0 N N25 1 0.742 0.499 0.286 1.0 N N26 1 0.242 0.001 0.786 1.0 N N27 1 0.742 0.999 0.214 1.0 O O28 1 0.661 0.224 0.783 1.0 O O29 1 0.257 0.040 0.402 1.0 O O30 1 0.527 0.757 0.060 1.0 O O31 1 0.604 0.747 0.458 1.0 O O32 1 0.104 0.253 0.542 1.0 O O33 1 0.027 0.743 0.560 1.0 O O34 1 0.604 0.247 0.042 1.0 O O35 1 0.161 0.776 0.217 1.0 O O36 1 0.757 0.960 0.598 1.0 O O37 1 0.757 0.460 0.902 1.0 O O38 1 0.104 0.753 0.958 1.0 O O39 1 0.027 0.243 0.940 1.0 O O40 1 0.161 0.276 0.283 1.0 O O41 1 0.661 0.724 0.717 1.0 O O42 1 0.257 0.540 0.098 1.0 O O43 1 0.527 0.257 0.440 1.0 [/CIF]

C3H7NH3ClO4

P2_1

monoclinic

C3H7NH3ClO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two hypochlorous acid;trihydrate molecules and two trimethylammonium molecules.

C3H7NH3ClO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two hypochlorous acid;trihydrate molecules and two trimethylammonium molecules.

[CIF] data_H10C3NClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.934 _cell_length_b 5.753 _cell_length_c 7.671 _cell_angle_alpha 76.187 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H10C3NClO4 _chemical_formula_sum 'H20 C6 N2 Cl2 O8' _cell_volume 382.899 _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 H H0 1 0.487 0.046 0.726 1.0 H H1 1 0.394 0.786 0.858 1.0 H H2 1 0.751 0.937 0.989 1.0 H H3 1 0.251 0.063 0.011 1.0 H H4 1 0.250 0.202 0.614 1.0 H H5 1 0.345 0.314 0.870 1.0 H H6 1 0.887 0.152 0.383 1.0 H H7 1 0.750 0.798 0.386 1.0 H H8 1 0.121 0.827 0.628 1.0 H H9 1 0.015 0.038 0.718 1.0 H H10 1 0.644 0.699 0.128 1.0 H H11 1 0.144 0.301 0.872 1.0 H H12 1 0.107 0.792 0.867 1.0 H H13 1 0.607 0.208 0.133 1.0 H H14 1 0.987 0.954 0.274 1.0 H H15 1 0.894 0.214 0.142 1.0 H H16 1 0.845 0.686 0.130 1.0 H H17 1 0.515 0.962 0.282 1.0 H H18 1 0.621 0.173 0.372 1.0 H H19 1 0.387 0.848 0.617 1.0 C C20 1 0.748 0.803 0.117 1.0 C C21 1 0.613 0.079 0.264 1.0 C C22 1 0.113 0.921 0.736 1.0 C C23 1 0.248 0.197 0.883 1.0 C C24 1 0.890 0.073 0.266 1.0 C C25 1 0.390 0.927 0.734 1.0 N N26 1 0.750 0.929 0.267 1.0 N N27 1 0.250 0.071 0.733 1.0 Cl Cl28 1 0.753 0.498 0.709 1.0 Cl Cl29 1 0.253 0.502 0.291 1.0 O O30 1 0.766 0.759 0.678 1.0 O O31 1 0.114 0.583 0.195 1.0 O O32 1 0.380 0.618 0.186 1.0 O O33 1 0.266 0.241 0.322 1.0 O O34 1 0.752 0.438 0.533 1.0 O O35 1 0.880 0.382 0.814 1.0 O O36 1 0.614 0.417 0.805 1.0 O O37 1 0.252 0.562 0.467 1.0 [/CIF]

CeRuGe3

Pm-3n

cubic

CeRuGe3 crystallizes in the cubic Pm-3n space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 16-coordinate geometry to four equivalent Ru(1) and twelve equivalent Ge(1) atoms. In the second Ce site, Ce(2) is bonded in a cuboctahedral geometry to twelve equivalent Ge(1) atoms. Ru(1) is bonded in a 9-coordinate geometry to three equivalent Ce(1) and six equivalent Ge(1) atoms. Ge(1) is bonded in a 9-coordinate geometry to one Ce(2), three equivalent Ce(1), two equivalent Ru(1), and three equivalent Ge(1) atoms.

CeRuGe3 crystallizes in the cubic Pm-3n space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 16-coordinate geometry to four equivalent Ru(1) and twelve equivalent Ge(1) atoms. All Ce(1)-Ru(1) bond lengths are 3.19 Å. There are eight shorter (3.08 Å) and four longer (3.19 Å) Ce(1)-Ge(1) bond lengths. In the second Ce site, Ce(2) is bonded in a cuboctahedral geometry to twelve equivalent Ge(1) atoms. All Ce(2)-Ge(1) bond lengths are 3.27 Å. Ru(1) is bonded in a 9-coordinate geometry to three equivalent Ce(1) and six equivalent Ge(1) atoms. All Ru(1)-Ge(1) bond lengths are 2.51 Å. Ge(1) is bonded in a 9-coordinate geometry to one Ce(2), three equivalent Ce(1), two equivalent Ru(1), and three equivalent Ge(1) atoms. All Ge(1)-Ge(1) bond lengths are 2.80 Å.

[CIF] data_CeGe3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.034 _cell_length_b 9.034 _cell_length_c 9.034 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeGe3Ru _chemical_formula_sum 'Ce8 Ge24 Ru8' _cell_volume 737.300 _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 Ce Ce0 1 0.500 0.000 0.750 1.0 Ce Ce1 1 0.000 0.250 0.500 1.0 Ce Ce2 1 0.750 0.500 0.000 1.0 Ce Ce3 1 0.500 0.000 0.250 1.0 Ce Ce4 1 0.000 0.750 0.500 1.0 Ce Ce5 1 0.250 0.500 0.000 1.0 Ce Ce6 1 0.500 0.500 0.500 1.0 Ce Ce7 1 0.000 0.000 0.000 1.0 Ge Ge8 1 0.500 0.345 0.827 1.0 Ge Ge9 1 0.655 0.173 0.500 1.0 Ge Ge10 1 0.827 0.500 0.655 1.0 Ge Ge11 1 0.500 0.655 0.173 1.0 Ge Ge12 1 0.345 0.827 0.500 1.0 Ge Ge13 1 0.173 0.500 0.345 1.0 Ge Ge14 1 0.655 0.827 0.500 1.0 Ge Ge15 1 0.827 0.500 0.345 1.0 Ge Ge16 1 0.345 0.173 0.500 1.0 Ge Ge17 1 0.173 0.500 0.655 1.0 Ge Ge18 1 0.500 0.655 0.827 1.0 Ge Ge19 1 0.500 0.345 0.173 1.0 Ge Ge20 1 0.000 0.327 0.845 1.0 Ge Ge21 1 0.155 0.000 0.673 1.0 Ge Ge22 1 0.327 0.155 0.000 1.0 Ge Ge23 1 0.000 0.673 0.155 1.0 Ge Ge24 1 0.845 0.000 0.327 1.0 Ge Ge25 1 0.673 0.845 0.000 1.0 Ge Ge26 1 0.155 0.000 0.327 1.0 Ge Ge27 1 0.327 0.845 0.000 1.0 Ge Ge28 1 0.845 0.000 0.673 1.0 Ge Ge29 1 0.673 0.155 0.000 1.0 Ge Ge30 1 0.000 0.327 0.155 1.0 Ge Ge31 1 0.000 0.673 0.845 1.0 Ru Ru32 1 0.750 0.250 0.750 1.0 Ru Ru33 1 0.250 0.750 0.250 1.0 Ru Ru34 1 0.750 0.750 0.250 1.0 Ru Ru35 1 0.250 0.250 0.750 1.0 Ru Ru36 1 0.250 0.750 0.750 1.0 Ru Ru37 1 0.750 0.250 0.250 1.0 Ru Ru38 1 0.250 0.250 0.250 1.0 Ru Ru39 1 0.750 0.750 0.750 1.0 [/CIF]

LiMnN

Pnma

orthorhombic

LiMnN is Cotunnite-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent N(1) atoms. Mn(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing MnN4 tetrahedra. N(1) is bonded to three equivalent Li(1) and four equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing NLi3Mn4 hexagonal pyramids.

LiMnN is Cotunnite-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent N(1) atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) Li(1)-N(1) bond length. Mn(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing MnN4 tetrahedra. There are a spread of Mn(1)-N(1) bond distances ranging from 1.94-1.99 Å. N(1) is bonded to three equivalent Li(1) and four equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing NLi3Mn4 hexagonal pyramids.

[CIF] data_LiMnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.788 _cell_length_b 3.147 _cell_length_c 4.966 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnN _chemical_formula_sum 'Li4 Mn4 N4' _cell_volume 106.098 _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 0.604 0.250 0.896 1.0 Li Li1 1 0.104 0.250 0.604 1.0 Li Li2 1 0.396 0.750 0.104 1.0 Li Li3 1 0.896 0.750 0.396 1.0 Mn Mn4 1 0.626 0.250 0.415 1.0 Mn Mn5 1 0.126 0.250 0.085 1.0 Mn Mn6 1 0.374 0.750 0.585 1.0 Mn Mn7 1 0.874 0.750 0.915 1.0 N N8 1 0.844 0.250 0.146 1.0 N N9 1 0.344 0.250 0.354 1.0 N N10 1 0.156 0.750 0.854 1.0 N N11 1 0.656 0.750 0.646 1.0 [/CIF]

SrEuZrTiO6

F-43m

cubic

SrEuZrTiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 Eu(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Eu(1), one Zr(1), and one Ti(1) atom.

SrEuZrTiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 Eu(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.89 Å. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. All Eu(1)-O(1) bond lengths are 2.89 Å. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Zr(1)-O(1) bond lengths are 2.10 Å. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ti(1)-O(1) bond lengths are 1.98 Å. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Eu(1), one Zr(1), and one Ti(1) atom.

[CIF] data_SrEuZrTiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.779 _cell_length_b 5.779 _cell_length_c 5.779 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrEuZrTiO6 _chemical_formula_sum 'Sr1 Eu1 Zr1 Ti1 O6' _cell_volume 136.488 _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 Sr Sr0 1 0.250 0.250 0.250 1.0 Eu Eu1 1 0.750 0.750 0.750 1.0 Zr Zr2 1 0.500 0.500 0.500 1.0 Ti Ti3 1 0.000 0.000 0.000 1.0 O O4 1 0.757 0.243 0.243 1.0 O O5 1 0.243 0.757 0.757 1.0 O O6 1 0.757 0.243 0.757 1.0 O O7 1 0.243 0.757 0.243 1.0 O O8 1 0.757 0.757 0.243 1.0 O O9 1 0.243 0.243 0.757 1.0 [/CIF]

TlBiF4

P2_1/m

monoclinic

TlBiF4 crystallizes in the monoclinic P2_1/m space group. Tl(1) is bonded in a 4-coordinate geometry to one F(3) and three equivalent F(2) atoms. Bi(1) is bonded in a 9-coordinate geometry to one F(2), two equivalent F(1), three equivalent F(3), and three equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to two equivalent Bi(1) atoms. In the second F site, F(2) is bonded to three equivalent Tl(1) and one Bi(1) atom to form FTl3Bi tetrahedra that share corners with two equivalent F(2)Tl3Bi tetrahedra, corners with two equivalent F(3)TlBi3 tetrahedra, edges with two equivalent F(2)Tl3Bi tetrahedra, and edges with two equivalent F(3)TlBi3 tetrahedra. In the third F site, F(3) is bonded to one Tl(1) and three equivalent Bi(1) atoms to form FTlBi3 tetrahedra that share corners with two equivalent F(2)Tl3Bi tetrahedra, corners with two equivalent F(3)TlBi3 tetrahedra, edges with two equivalent F(2)Tl3Bi tetrahedra, and edges with two equivalent F(3)TlBi3 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to three equivalent Bi(1) atoms.

TlBiF4 crystallizes in the monoclinic P2_1/m space group. Tl(1) is bonded in a 4-coordinate geometry to one F(3) and three equivalent F(2) atoms. The Tl(1)-F(3) bond length is 2.66 Å. There are two shorter (2.56 Å) and one longer (2.68 Å) Tl(1)-F(2) bond length. Bi(1) is bonded in a 9-coordinate geometry to one F(2), two equivalent F(1), three equivalent F(3), and three equivalent F(4) atoms. The Bi(1)-F(2) bond length is 2.27 Å. Both Bi(1)-F(1) bond lengths are 2.34 Å. There is one shorter (2.44 Å) and two longer (2.47 Å) Bi(1)-F(3) bond lengths. There is one shorter (2.40 Å) and two longer (2.50 Å) Bi(1)-F(4) bond lengths. There are four inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to two equivalent Bi(1) atoms. In the second F site, F(2) is bonded to three equivalent Tl(1) and one Bi(1) atom to form FTl3Bi tetrahedra that share corners with two equivalent F(2)Tl3Bi tetrahedra, corners with two equivalent F(3)TlBi3 tetrahedra, edges with two equivalent F(2)Tl3Bi tetrahedra, and edges with two equivalent F(3)TlBi3 tetrahedra. In the third F site, F(3) is bonded to one Tl(1) and three equivalent Bi(1) atoms to form FTlBi3 tetrahedra that share corners with two equivalent F(2)Tl3Bi tetrahedra, corners with two equivalent F(3)TlBi3 tetrahedra, edges with two equivalent F(2)Tl3Bi tetrahedra, and edges with two equivalent F(3)TlBi3 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to three equivalent Bi(1) atoms.

[CIF] data_TlBiF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.706 _cell_length_b 8.342 _cell_length_c 6.300 _cell_angle_alpha 97.250 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlBiF4 _chemical_formula_sum 'Tl2 Bi2 F8' _cell_volume 193.225 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.250 0.099 0.743 1.0 Tl Tl1 1 0.750 0.901 0.257 1.0 Bi Bi2 1 0.250 0.610 0.762 1.0 Bi Bi3 1 0.750 0.390 0.238 1.0 F F4 1 0.250 0.247 0.343 1.0 F F5 1 0.250 0.851 0.975 1.0 F F6 1 0.250 0.387 0.979 1.0 F F7 1 0.250 0.575 0.378 1.0 F F8 1 0.750 0.753 0.657 1.0 F F9 1 0.750 0.425 0.622 1.0 F F10 1 0.750 0.613 0.021 1.0 F F11 1 0.750 0.149 0.025 1.0 [/CIF]

MgMo2(IrO6)2

P1

triclinic

MgMo2(IrO6)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra and corners with four equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-42°. In the second Mo site, Mo(2) is bonded to one O(11), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form MoO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra and corners with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(1), one O(11), one O(12), one O(3), one O(5), and one O(8) atom to form IrO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with four equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. In the second Ir site, Ir(2) is bonded to one O(10), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form IrO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-42°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one Ir(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(1), and one Ir(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(2), and one Ir(1) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one Mo(1), and one Ir(2) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Mo(2), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(2) and one Ir(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(2), and one Ir(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(2) and one Ir(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(1) and one Ir(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one Mo(1), and one Ir(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one Mo(2), and one Ir(1) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Mg(1), one Mo(1), and one Ir(1) atom.

MgMo2(IrO6)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. The Mg(1)-O(10) bond length is 2.64 Å. The Mg(1)-O(11) bond length is 2.64 Å. The Mg(1)-O(12) bond length is 2.22 Å. The Mg(1)-O(2) bond length is 2.10 Å. The Mg(1)-O(3) bond length is 2.10 Å. The Mg(1)-O(4) bond length is 2.34 Å. The Mg(1)-O(5) bond length is 2.24 Å. The Mg(1)-O(7) bond length is 2.06 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra and corners with four equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-42°. The Mo(1)-O(1) bond length is 1.85 Å. The Mo(1)-O(10) bond length is 1.90 Å. The Mo(1)-O(12) bond length is 2.07 Å. The Mo(1)-O(2) bond length is 1.98 Å. The Mo(1)-O(4) bond length is 1.97 Å. The Mo(1)-O(9) bond length is 1.89 Å. In the second Mo site, Mo(2) is bonded to one O(11), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form MoO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra and corners with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. The Mo(2)-O(11) bond length is 1.89 Å. The Mo(2)-O(3) bond length is 2.00 Å. The Mo(2)-O(5) bond length is 1.96 Å. The Mo(2)-O(6) bond length is 1.83 Å. The Mo(2)-O(7) bond length is 2.15 Å. The Mo(2)-O(8) bond length is 1.87 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(1), one O(11), one O(12), one O(3), one O(5), and one O(8) atom to form IrO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with four equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. The Ir(1)-O(1) bond length is 1.97 Å. The Ir(1)-O(11) bond length is 1.95 Å. The Ir(1)-O(12) bond length is 1.92 Å. The Ir(1)-O(3) bond length is 1.97 Å. The Ir(1)-O(5) bond length is 1.96 Å. The Ir(1)-O(8) bond length is 1.93 Å. In the second Ir site, Ir(2) is bonded to one O(10), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form IrO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-42°. The Ir(2)-O(10) bond length is 1.94 Å. The Ir(2)-O(2) bond length is 1.99 Å. The Ir(2)-O(4) bond length is 1.94 Å. The Ir(2)-O(6) bond length is 1.96 Å. The Ir(2)-O(7) bond length is 1.95 Å. The Ir(2)-O(9) bond length is 1.92 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one Ir(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(1), and one Ir(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(2), and one Ir(1) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one Mo(1), and one Ir(2) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Mo(2), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(2) and one Ir(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(2), and one Ir(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(2) and one Ir(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(1) and one Ir(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one Mo(1), and one Ir(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one Mo(2), and one Ir(1) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Mg(1), one Mo(1), and one Ir(1) atom.

[CIF] data_MgMo2(IrO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.159 _cell_length_b 5.362 _cell_length_c 7.511 _cell_angle_alpha 89.976 _cell_angle_beta 90.385 _cell_angle_gamma 89.904 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMo2(IrO6)2 _chemical_formula_sum 'Mg1 Mo2 Ir2 O12' _cell_volume 207.766 _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 0.028 0.938 0.251 1.0 Mo Mo1 1 0.999 0.495 0.983 1.0 Mo Mo2 1 0.502 0.006 0.520 1.0 Ir Ir3 1 0.999 0.499 0.495 1.0 Ir Ir4 1 0.503 0.001 0.007 1.0 O O5 1 0.098 0.476 0.747 1.0 O O6 1 0.183 0.191 0.066 1.0 O O7 1 0.187 0.191 0.435 1.0 O O8 1 0.290 0.713 0.056 1.0 O O9 1 0.285 0.727 0.439 1.0 O O10 1 0.403 0.992 0.754 1.0 O O11 1 0.635 0.014 0.250 1.0 O O12 1 0.701 0.295 0.543 1.0 O O13 1 0.700 0.295 0.957 1.0 O O14 1 0.799 0.791 0.954 1.0 O O15 1 0.794 0.795 0.546 1.0 O O16 1 0.907 0.541 0.248 1.0 [/CIF]

Mg2DyCe

Fm-3m

cubic

Mg2DyCe is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to four equivalent Dy(1) and four equivalent Ce(1) atoms. Dy(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Mg(1) atoms. Ce(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.

Mg2DyCe is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to four equivalent Dy(1) and four equivalent Ce(1) atoms. All Mg(1)-Dy(1) bond lengths are 3.30 Å. All Mg(1)-Ce(1) bond lengths are 3.30 Å. Dy(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Mg(1) atoms. Ce(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.

[CIF] data_CeDyMg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.393 _cell_length_b 5.393 _cell_length_c 5.393 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeDyMg2 _chemical_formula_sum 'Ce1 Dy1 Mg2' _cell_volume 110.923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.500 0.500 0.500 1.0 Dy Dy1 1 0.000 0.000 0.000 1.0 Mg Mg2 1 0.250 0.250 0.250 1.0 Mg Mg3 1 0.750 0.750 0.750 1.0 [/CIF]

Er(IO3)3

P2_1/c

monoclinic

Er(IO3)3 crystallizes in the monoclinic P2_1/c space group. Er(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(8), and two equivalent O(6) atoms. There are nine inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one Er(1) and one I(3) atom. In the second O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent Er(1) and one I(3) atom. In the third O site, O(7) is bonded in a distorted single-bond geometry to one I(1) and two equivalent I(3) atoms. In the fourth O site, O(8) is bonded in a bent 120 degrees geometry to one Er(1) and one I(2) atom. In the fifth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one I(1) atom. In the sixth O site, O(9) is bonded in a distorted single-bond geometry to one I(2) atom. In the seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Er(1) and one I(1) atom. In the eighth O site, O(3) is bonded in a bent 120 degrees geometry to one Er(1) and one I(1) atom. In the ninth O site, O(4) is bonded in a bent 120 degrees geometry to one Er(1) and one I(2) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one O(7) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(4), one O(8), and one O(9) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one O(5), one O(6), and two equivalent O(7) atoms.

Er(IO3)3 crystallizes in the monoclinic P2_1/c space group. Er(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(8), and two equivalent O(6) atoms. The Er(1)-O(1) bond length is 2.32 Å. The Er(1)-O(2) bond length is 2.27 Å. The Er(1)-O(3) bond length is 2.27 Å. The Er(1)-O(4) bond length is 2.37 Å. The Er(1)-O(5) bond length is 2.31 Å. The Er(1)-O(8) bond length is 2.36 Å. There is one shorter (2.26 Å) and one longer (2.78 Å) Er(1)-O(6) bond length. There are nine inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one Er(1) and one I(3) atom. The O(5)-I(3) bond length is 1.83 Å. In the second O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent Er(1) and one I(3) atom. The O(6)-I(3) bond length is 1.83 Å. In the third O site, O(7) is bonded in a distorted single-bond geometry to one I(1) and two equivalent I(3) atoms. The O(7)-I(1) bond length is 2.65 Å. There is one shorter (1.84 Å) and one longer (2.39 Å) O(7)-I(3) bond length. In the fourth O site, O(8) is bonded in a bent 120 degrees geometry to one Er(1) and one I(2) atom. The O(8)-I(2) bond length is 1.81 Å. In the fifth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one I(1) atom. The O(1)-I(1) bond length is 1.83 Å. In the sixth O site, O(9) is bonded in a distorted single-bond geometry to one I(2) atom. The O(9)-I(2) bond length is 1.82 Å. In the seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Er(1) and one I(1) atom. The O(2)-I(1) bond length is 1.80 Å. In the eighth O site, O(3) is bonded in a bent 120 degrees geometry to one Er(1) and one I(1) atom. The O(3)-I(1) bond length is 1.82 Å. In the ninth O site, O(4) is bonded in a bent 120 degrees geometry to one Er(1) and one I(2) atom. The O(4)-I(2) bond length is 1.82 Å. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one O(7) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(4), one O(8), and one O(9) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one O(5), one O(6), and two equivalent O(7) atoms.

[CIF] data_Er(IO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.999 _cell_length_b 8.643 _cell_length_c 16.342 _cell_angle_alpha 65.375 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er(IO3)3 _chemical_formula_sum 'Er4 I12 O36' _cell_volume 770.287 _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 Er Er0 1 0.287 0.353 0.105 1.0 Er Er1 1 0.787 0.647 0.395 1.0 Er Er2 1 0.713 0.647 0.895 1.0 Er Er3 1 0.213 0.353 0.605 1.0 I I4 1 0.812 0.577 0.143 1.0 I I5 1 0.312 0.423 0.357 1.0 I I6 1 0.188 0.423 0.857 1.0 I I7 1 0.688 0.577 0.643 1.0 I I8 1 0.599 0.082 0.300 1.0 I I9 1 0.099 0.918 0.200 1.0 I I10 1 0.401 0.918 0.700 1.0 I I11 1 0.901 0.082 0.800 1.0 I I12 1 0.652 0.144 0.021 1.0 I I13 1 0.152 0.856 0.479 1.0 I I14 1 0.348 0.856 0.979 1.0 I I15 1 0.848 0.144 0.521 1.0 O O16 1 0.605 0.406 0.170 1.0 O O17 1 0.105 0.594 0.330 1.0 O O18 1 0.395 0.594 0.830 1.0 O O19 1 0.895 0.406 0.670 1.0 O O20 1 0.869 0.622 0.027 1.0 O O21 1 0.369 0.378 0.473 1.0 O O22 1 0.131 0.378 0.973 1.0 O O23 1 0.631 0.622 0.527 1.0 O O24 1 0.057 0.443 0.186 1.0 O O25 1 0.557 0.557 0.314 1.0 O O26 1 0.943 0.557 0.814 1.0 O O27 1 0.443 0.443 0.686 1.0 O O28 1 0.513 0.862 0.363 1.0 O O29 1 0.013 0.138 0.137 1.0 O O30 1 0.487 0.138 0.637 1.0 O O31 1 0.987 0.862 0.863 1.0 O O32 1 0.026 0.110 0.618 1.0 O O33 1 0.526 0.890 0.882 1.0 O O34 1 0.974 0.890 0.382 1.0 O O35 1 0.474 0.110 0.118 1.0 O O36 1 0.130 0.626 0.514 1.0 O O37 1 0.630 0.374 0.986 1.0 O O38 1 0.870 0.374 0.486 1.0 O O39 1 0.370 0.626 0.014 1.0 O O40 1 0.065 0.147 0.441 1.0 O O41 1 0.565 0.853 0.059 1.0 O O42 1 0.935 0.853 0.559 1.0 O O43 1 0.435 0.147 0.941 1.0 O O44 1 0.176 0.158 0.756 1.0 O O45 1 0.676 0.842 0.744 1.0 O O46 1 0.824 0.842 0.244 1.0 O O47 1 0.324 0.158 0.256 1.0 O O48 1 0.913 0.157 0.889 1.0 O O49 1 0.413 0.843 0.611 1.0 O O50 1 0.087 0.843 0.111 1.0 O O51 1 0.587 0.157 0.389 1.0 [/CIF]

Yb3Si

P6_3/mmc

hexagonal

Yb3Si is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded in a 4-coordinate geometry to four equivalent Si(1) atoms. Si(1) is bonded to twelve equivalent Yb(1) atoms to form a mixture of face and corner-sharing SiYb12 cuboctahedra.

Yb3Si is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded in a 4-coordinate geometry to four equivalent Si(1) atoms. There are two shorter (3.23 Å) and two longer (3.40 Å) Yb(1)-Si(1) bond lengths. Si(1) is bonded to twelve equivalent Yb(1) atoms to form a mixture of face and corner-sharing SiYb12 cuboctahedra.

[CIF] data_Yb3Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.798 _cell_length_b 6.798 _cell_length_c 5.303 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb3Si _chemical_formula_sum 'Yb6 Si2' _cell_volume 212.253 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.176 0.353 0.250 1.0 Yb Yb1 1 0.647 0.824 0.250 1.0 Yb Yb2 1 0.176 0.824 0.250 1.0 Yb Yb3 1 0.824 0.647 0.750 1.0 Yb Yb4 1 0.353 0.176 0.750 1.0 Yb Yb5 1 0.824 0.176 0.750 1.0 Si Si6 1 0.333 0.667 0.750 1.0 Si Si7 1 0.667 0.333 0.250 1.0 [/CIF]

LiThAu2

Fm-3m

cubic

LiThAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. Th(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. Au(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Th(1) atoms.

LiThAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. All Li(1)-Au(1) bond lengths are 3.05 Å. Th(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. All Th(1)-Au(1) bond lengths are 3.05 Å. Au(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Th(1) atoms.

[CIF] data_LiThAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.976 _cell_length_b 4.976 _cell_length_c 4.976 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiThAu2 _chemical_formula_sum 'Li1 Th1 Au2' _cell_volume 87.096 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.250 0.250 0.250 1.0 Th Th1 1 0.750 0.750 0.750 1.0 Au Au2 1 0.500 0.500 0.500 1.0 Au Au3 1 0.000 0.000 0.000 1.0 [/CIF]

PuZr

R-3m

trigonal

PuZr is alpha La-derived structured and crystallizes in the trigonal R-3m space group. Pu(1) is bonded to six equivalent Pu(1) and six equivalent Zr(1) atoms to form PuPu6Zr6 cuboctahedra that share corners with twelve equivalent Pu(1)Pu6Zr6 cuboctahedra, edges with twelve equivalent Pu(1)Pu6Zr6 cuboctahedra, edges with twelve equivalent Zr(1)Pu6Zr6 cuboctahedra, faces with six equivalent Pu(1)Pu6Zr6 cuboctahedra, and faces with twelve equivalent Zr(1)Pu6Zr6 cuboctahedra. Zr(1) is bonded to six equivalent Pu(1) and six equivalent Zr(1) atoms to form ZrPu6Zr6 cuboctahedra that share corners with twelve equivalent Zr(1)Pu6Zr6 cuboctahedra, edges with twelve equivalent Pu(1)Pu6Zr6 cuboctahedra, edges with twelve equivalent Zr(1)Pu6Zr6 cuboctahedra, faces with six equivalent Zr(1)Pu6Zr6 cuboctahedra, and faces with twelve equivalent Pu(1)Pu6Zr6 cuboctahedra.

PuZr is alpha La-derived structured and crystallizes in the trigonal R-3m space group. Pu(1) is bonded to six equivalent Pu(1) and six equivalent Zr(1) atoms to form PuPu6Zr6 cuboctahedra that share corners with twelve equivalent Pu(1)Pu6Zr6 cuboctahedra, edges with twelve equivalent Pu(1)Pu6Zr6 cuboctahedra, edges with twelve equivalent Zr(1)Pu6Zr6 cuboctahedra, faces with six equivalent Pu(1)Pu6Zr6 cuboctahedra, and faces with twelve equivalent Zr(1)Pu6Zr6 cuboctahedra. All Pu(1)-Pu(1) bond lengths are 3.28 Å. All Pu(1)-Zr(1) bond lengths are 3.24 Å. Zr(1) is bonded to six equivalent Pu(1) and six equivalent Zr(1) atoms to form ZrPu6Zr6 cuboctahedra that share corners with twelve equivalent Zr(1)Pu6Zr6 cuboctahedra, edges with twelve equivalent Pu(1)Pu6Zr6 cuboctahedra, edges with twelve equivalent Zr(1)Pu6Zr6 cuboctahedra, faces with six equivalent Zr(1)Pu6Zr6 cuboctahedra, and faces with twelve equivalent Pu(1)Pu6Zr6 cuboctahedra. All Zr(1)-Zr(1) bond lengths are 3.28 Å.

[CIF] data_PuZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.592 _cell_length_b 5.592 _cell_length_c 5.592 _cell_angle_alpha 34.063 _cell_angle_beta 34.063 _cell_angle_gamma 34.063 _symmetry_Int_Tables_number 1 _chemical_formula_structural PuZr _chemical_formula_sum 'Pu1 Zr1' _cell_volume 48.917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.000 0.000 0.000 1.0 Zr Zr1 1 0.500 0.500 0.500 1.0 [/CIF]

Mg3Sn

Fm-3m

cubic

Mg3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(2) atoms. In the second Mg site, Mg(2) is bonded to four equivalent Mg(1) and four equivalent Sn(1) atoms to form a mixture of distorted face, corner, and edge-sharing MgMg4Sn4 tetrahedra. Sn(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(2) atoms.

Mg3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(2) atoms. All Mg(1)-Mg(2) bond lengths are 3.12 Å. In the second Mg site, Mg(2) is bonded to four equivalent Mg(1) and four equivalent Sn(1) atoms to form a mixture of distorted face, corner, and edge-sharing MgMg4Sn4 tetrahedra. All Mg(2)-Sn(1) bond lengths are 3.12 Å. Sn(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(2) atoms.

[CIF] data_Mg3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.097 _cell_length_b 5.097 _cell_length_c 5.097 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Sn _chemical_formula_sum 'Mg3 Sn1' _cell_volume 93.609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.500 0.500 1.0 Mg Mg1 1 0.250 0.250 0.250 1.0 Mg Mg2 1 0.750 0.750 0.750 1.0 Sn Sn3 1 0.000 0.000 0.000 1.0 [/CIF]

TbCo5P3

Pnma

orthorhombic

TbCo5P3 crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 17-coordinate geometry to one Co(1), one Co(5), three equivalent Co(2), three equivalent Co(3), three equivalent Co(4), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one Tb(1), one P(3), two equivalent P(1), and two equivalent P(2) atoms. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to three equivalent Tb(1), one P(2), and three equivalent P(3) atoms. In the third Co site, Co(3) is bonded to three equivalent Tb(1), one P(1), one P(2), and two equivalent P(3) atoms to form distorted CoTb3P4 tetrahedra that share a cornercorner with one Co(5)TbP4 tetrahedra, corners with three equivalent Co(4)Tb3P4 tetrahedra, corners with four equivalent Co(3)Tb3P4 tetrahedra, edges with two equivalent Co(3)Tb3P4 tetrahedra, edges with three equivalent Co(5)TbP4 tetrahedra, and faces with three equivalent Co(4)Tb3P4 tetrahedra. In the fourth Co site, Co(4) is bonded to three equivalent Tb(1), one P(1), one P(3), and two equivalent P(2) atoms to form distorted CoTb3P4 tetrahedra that share corners with two equivalent Co(5)TbP4 tetrahedra, corners with three equivalent Co(3)Tb3P4 tetrahedra, corners with four equivalent Co(4)Tb3P4 tetrahedra, edges with two equivalent Co(4)Tb3P4 tetrahedra, faces with two equivalent Co(5)TbP4 tetrahedra, and faces with three equivalent Co(3)Tb3P4 tetrahedra. In the fifth Co site, Co(5) is bonded to one Tb(1), one P(2), and three equivalent P(1) atoms to form distorted CoTbP4 tetrahedra that share a cornercorner with one Co(3)Tb3P4 tetrahedra, corners with two equivalent Co(4)Tb3P4 tetrahedra, corners with two equivalent Co(5)TbP4 tetrahedra, edges with two equivalent Co(5)TbP4 tetrahedra, edges with three equivalent Co(3)Tb3P4 tetrahedra, and faces with two equivalent Co(4)Tb3P4 tetrahedra. There are three inequivalent P sites. In the first P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Tb(1), one Co(1), one Co(4), two equivalent Co(3), and three equivalent Co(2) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Tb(1), one Co(3), one Co(4), two equivalent Co(1), and three equivalent Co(5) atoms. In the third P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Tb(1), one Co(2), one Co(3), one Co(5), two equivalent Co(1), and two equivalent Co(4) atoms.

TbCo5P3 crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 17-coordinate geometry to one Co(1), one Co(5), three equivalent Co(2), three equivalent Co(3), three equivalent Co(4), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. The Tb(1)-Co(1) bond length is 3.25 Å. The Tb(1)-Co(5) bond length is 2.94 Å. There are two shorter (2.90 Å) and one longer (3.11 Å) Tb(1)-Co(2) bond length. There are two shorter (3.07 Å) and one longer (3.14 Å) Tb(1)-Co(3) bond length. There are two shorter (2.99 Å) and one longer (3.08 Å) Tb(1)-Co(4) bond length. Both Tb(1)-P(1) bond lengths are 2.84 Å. Both Tb(1)-P(2) bond lengths are 2.79 Å. Both Tb(1)-P(3) bond lengths are 2.86 Å. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one Tb(1), one P(3), two equivalent P(1), and two equivalent P(2) atoms. The Co(1)-P(3) bond length is 2.20 Å. Both Co(1)-P(1) bond lengths are 2.58 Å. Both Co(1)-P(2) bond lengths are 2.47 Å. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to three equivalent Tb(1), one P(2), and three equivalent P(3) atoms. The Co(2)-P(2) bond length is 2.29 Å. All Co(2)-P(3) bond lengths are 2.31 Å. In the third Co site, Co(3) is bonded to three equivalent Tb(1), one P(1), one P(2), and two equivalent P(3) atoms to form distorted CoTb3P4 tetrahedra that share a cornercorner with one Co(5)TbP4 tetrahedra, corners with three equivalent Co(4)Tb3P4 tetrahedra, corners with four equivalent Co(3)Tb3P4 tetrahedra, edges with two equivalent Co(3)Tb3P4 tetrahedra, edges with three equivalent Co(5)TbP4 tetrahedra, and faces with three equivalent Co(4)Tb3P4 tetrahedra. The Co(3)-P(1) bond length is 2.17 Å. The Co(3)-P(2) bond length is 2.27 Å. Both Co(3)-P(3) bond lengths are 2.33 Å. In the fourth Co site, Co(4) is bonded to three equivalent Tb(1), one P(1), one P(3), and two equivalent P(2) atoms to form distorted CoTb3P4 tetrahedra that share corners with two equivalent Co(5)TbP4 tetrahedra, corners with three equivalent Co(3)Tb3P4 tetrahedra, corners with four equivalent Co(4)Tb3P4 tetrahedra, edges with two equivalent Co(4)Tb3P4 tetrahedra, faces with two equivalent Co(5)TbP4 tetrahedra, and faces with three equivalent Co(3)Tb3P4 tetrahedra. The Co(4)-P(1) bond length is 2.28 Å. The Co(4)-P(3) bond length is 2.28 Å. Both Co(4)-P(2) bond lengths are 2.29 Å. In the fifth Co site, Co(5) is bonded to one Tb(1), one P(2), and three equivalent P(1) atoms to form distorted CoTbP4 tetrahedra that share a cornercorner with one Co(3)Tb3P4 tetrahedra, corners with two equivalent Co(4)Tb3P4 tetrahedra, corners with two equivalent Co(5)TbP4 tetrahedra, edges with two equivalent Co(5)TbP4 tetrahedra, edges with three equivalent Co(3)Tb3P4 tetrahedra, and faces with two equivalent Co(4)Tb3P4 tetrahedra. The Co(5)-P(2) bond length is 2.14 Å. There is one shorter (2.16 Å) and two longer (2.23 Å) Co(5)-P(1) bond lengths. There are three inequivalent P sites. In the first P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Tb(1), one Co(1), one Co(4), two equivalent Co(3), and three equivalent Co(2) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Tb(1), one Co(3), one Co(4), two equivalent Co(1), and three equivalent Co(5) atoms. In the third P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Tb(1), one Co(2), one Co(3), one Co(5), two equivalent Co(1), and two equivalent Co(4) atoms.

[CIF] data_TbCo5P3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.654 _cell_length_b 10.276 _cell_length_c 11.731 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbCo5P3 _chemical_formula_sum 'Tb4 Co20 P12' _cell_volume 440.452 _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 Tb Tb0 1 0.250 0.583 0.703 1.0 Tb Tb1 1 0.250 0.917 0.203 1.0 Tb Tb2 1 0.750 0.417 0.297 1.0 Tb Tb3 1 0.750 0.083 0.797 1.0 Co Co4 1 0.250 0.715 0.989 1.0 Co Co5 1 0.250 0.785 0.489 1.0 Co Co6 1 0.750 0.285 0.011 1.0 Co Co7 1 0.750 0.215 0.511 1.0 Co Co8 1 0.250 0.406 0.488 1.0 Co Co9 1 0.250 0.094 0.988 1.0 Co Co10 1 0.750 0.594 0.512 1.0 Co Co11 1 0.750 0.906 0.012 1.0 Co Co12 1 0.250 0.221 0.176 1.0 Co Co13 1 0.250 0.279 0.676 1.0 Co Co14 1 0.750 0.779 0.824 1.0 Co Co15 1 0.750 0.721 0.324 1.0 Co Co16 1 0.250 0.882 0.698 1.0 Co Co17 1 0.250 0.618 0.198 1.0 Co Co18 1 0.750 0.118 0.302 1.0 Co Co19 1 0.750 0.382 0.802 1.0 Co Co20 1 0.250 0.467 0.932 1.0 Co Co21 1 0.250 0.033 0.432 1.0 Co Co22 1 0.750 0.533 0.068 1.0 Co Co23 1 0.750 0.967 0.568 1.0 P P24 1 0.250 0.419 0.112 1.0 P P25 1 0.250 0.081 0.612 1.0 P P26 1 0.750 0.581 0.888 1.0 P P27 1 0.750 0.919 0.388 1.0 P P28 1 0.250 0.271 0.870 1.0 P P29 1 0.250 0.229 0.370 1.0 P P30 1 0.750 0.729 0.130 1.0 P P31 1 0.750 0.771 0.630 1.0 P P32 1 0.250 0.602 0.391 1.0 P P33 1 0.250 0.898 0.891 1.0 P P34 1 0.750 0.398 0.609 1.0 P P35 1 0.750 0.102 0.109 1.0 [/CIF]