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PdO

Pm-3m

cubic

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

PdO is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Pd(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Pd(1)-O(1) bond lengths are 2.44 Å. O(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms.

[CIF] data_PdO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.816 _cell_length_b 2.816 _cell_length_c 2.816 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdO _chemical_formula_sum 'Pd1 O1' _cell_volume 22.319 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.500 0.500 0.500 1.0 O O1 1 0.000 0.000 0.000 1.0 [/CIF]

MgIn2

P-62m

hexagonal

MgIn2 crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to three equivalent Mg(1), three equivalent In(2), and six equivalent In(1) atoms to form distorted MgMg3In9 cuboctahedra that share corners with nine equivalent Mg(1)Mg3In9 cuboctahedra, edges with six equivalent Mg(1)Mg3In9 cuboctahedra, edges with twelve equivalent In(1)Mg4In8 cuboctahedra, faces with five equivalent Mg(1)Mg3In9 cuboctahedra, and faces with twelve equivalent In(1)Mg4In8 cuboctahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Mg(1), two equivalent In(2), and six equivalent In(1) atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen equivalent In(1)Mg4In8 cuboctahedra, edges with six equivalent In(1)Mg4In8 cuboctahedra, edges with eight equivalent Mg(1)Mg3In9 cuboctahedra, faces with eight equivalent Mg(1)Mg3In9 cuboctahedra, and faces with eight equivalent In(1)Mg4In8 cuboctahedra. In the second In site, In(2) is bonded in a distorted hexagonal planar geometry to six equivalent Mg(1) and six equivalent In(1) atoms.

MgIn2 crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to three equivalent Mg(1), three equivalent In(2), and six equivalent In(1) atoms to form distorted MgMg3In9 cuboctahedra that share corners with nine equivalent Mg(1)Mg3In9 cuboctahedra, edges with six equivalent Mg(1)Mg3In9 cuboctahedra, edges with twelve equivalent In(1)Mg4In8 cuboctahedra, faces with five equivalent Mg(1)Mg3In9 cuboctahedra, and faces with twelve equivalent In(1)Mg4In8 cuboctahedra. All Mg(1)-Mg(1) bond lengths are 3.20 Å. All Mg(1)-In(2) bond lengths are 3.20 Å. All Mg(1)-In(1) bond lengths are 3.32 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Mg(1), two equivalent In(2), and six equivalent In(1) atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen equivalent In(1)Mg4In8 cuboctahedra, edges with six equivalent In(1)Mg4In8 cuboctahedra, edges with eight equivalent Mg(1)Mg3In9 cuboctahedra, faces with eight equivalent Mg(1)Mg3In9 cuboctahedra, and faces with eight equivalent In(1)Mg4In8 cuboctahedra. Both In(1)-In(2) bond lengths are 3.33 Å. There are four shorter (3.18 Å) and two longer (3.22 Å) In(1)-In(1) bond lengths. In the second In site, In(2) is bonded in a distorted hexagonal planar geometry to six equivalent Mg(1) and six equivalent In(1) atoms.

[CIF] data_MgIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.538 _cell_length_b 5.538 _cell_length_c 5.529 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgIn2 _chemical_formula_sum 'Mg2 In4' _cell_volume 146.830 _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 0.667 0.333 0.000 1.0 Mg Mg1 1 0.333 0.667 0.000 1.0 In In2 1 0.664 0.000 0.500 1.0 In In3 1 0.000 0.000 0.000 1.0 In In4 1 0.336 0.336 0.500 1.0 In In5 1 0.000 0.664 0.500 1.0 [/CIF]

Mg3Fe2(Si2O7)2

C2/c

monoclinic

Mg3Fe2(Si2O7)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(7) atoms to form distorted MgO5 square pyramids that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Mg(2)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, and an edgeedge with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 40°. In the second Mg site, Mg(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Mg(1)O5 square pyramids, corners with four equivalent Si(2)O4 tetrahedra, and an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Mg(1)O5 square pyramids, and an edgeedge with one Mg(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O5 square pyramids, corners with two equivalent Mg(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Mg(1)O5 square pyramids. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Mg(1)O5 square pyramids, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Mg(1)O5 square pyramid, corners with two equivalent Mg(2)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 63-72°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mg(2), one Fe(2), and one Si(2) atom to form distorted corner-sharing OMg2FeSi tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(2), one Fe(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Si(1) atom.

Mg3Fe2(Si2O7)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(7) atoms to form distorted MgO5 square pyramids that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Mg(2)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, and an edgeedge with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 40°. The Mg(1)-O(1) bond length is 2.16 Å. The Mg(1)-O(2) bond length is 2.00 Å. The Mg(1)-O(4) bond length is 2.40 Å. There is one shorter (2.03 Å) and one longer (2.16 Å) Mg(1)-O(7) bond length. In the second Mg site, Mg(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Mg(1)O5 square pyramids, corners with four equivalent Si(2)O4 tetrahedra, and an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. Both Mg(2)-O(1) bond lengths are 2.10 Å. Both Mg(2)-O(3) bond lengths are 2.00 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Mg(1)O5 square pyramids, and an edgeedge with one Mg(2)O4 tetrahedra. Both Fe(1)-O(2) bond lengths are 1.94 Å. Both Fe(1)-O(3) bond lengths are 2.09 Å. Both Fe(1)-O(4) bond lengths are 2.20 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O5 square pyramids, corners with two equivalent Mg(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Mg(1)O5 square pyramids. Both Fe(2)-O(1) bond lengths are 2.31 Å. Both Fe(2)-O(2) bond lengths are 1.89 Å. Both Fe(2)-O(4) bond lengths are 2.05 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Mg(1)O5 square pyramids, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-56°. The Si(1)-O(4) bond length is 1.64 Å. The Si(1)-O(5) bond length is 1.64 Å. The Si(1)-O(6) bond length is 1.64 Å. The Si(1)-O(7) bond length is 1.63 Å. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Mg(1)O5 square pyramid, corners with two equivalent Mg(2)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 63-72°. The Si(2)-O(1) bond length is 1.67 Å. The Si(2)-O(3) bond length is 1.62 Å. The Si(2)-O(5) bond length is 1.65 Å. The Si(2)-O(6) bond length is 1.66 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mg(2), one Fe(2), and one Si(2) atom to form distorted corner-sharing OMg2FeSi tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(2), one Fe(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Si(1) atom.

[CIF] data_Mg3Fe2(Si2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.256 _cell_length_b 9.256 _cell_length_c 10.005 _cell_angle_alpha 59.514 _cell_angle_beta 59.514 _cell_angle_gamma 48.844 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Fe2(Si2O7)2 _chemical_formula_sum 'Mg6 Fe4 Si8 O28' _cell_volume 535.848 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.069 0.268 0.111 1.0 Mg Mg1 1 0.732 0.931 0.389 1.0 Mg Mg2 1 0.268 0.069 0.611 1.0 Mg Mg3 1 0.395 0.605 0.750 1.0 Mg Mg4 1 0.931 0.732 0.889 1.0 Mg Mg5 1 0.605 0.395 0.250 1.0 Fe Fe6 1 0.799 0.201 0.750 1.0 Fe Fe7 1 0.201 0.799 0.250 1.0 Fe Fe8 1 0.000 0.000 0.000 1.0 Fe Fe9 1 0.000 0.000 0.500 1.0 Si Si10 1 0.545 0.087 0.706 1.0 Si Si11 1 0.087 0.545 0.206 1.0 Si Si12 1 0.518 0.248 0.101 1.0 Si Si13 1 0.248 0.518 0.601 1.0 Si Si14 1 0.913 0.455 0.794 1.0 Si Si15 1 0.482 0.752 0.899 1.0 Si Si16 1 0.752 0.482 0.399 1.0 Si Si17 1 0.455 0.913 0.294 1.0 O O18 1 0.830 0.305 0.330 1.0 O O19 1 0.957 0.889 0.419 1.0 O O20 1 0.457 0.636 0.089 1.0 O O21 1 0.889 0.957 0.919 1.0 O O22 1 0.239 0.973 0.304 1.0 O O23 1 0.066 0.504 0.627 1.0 O O24 1 0.636 0.457 0.589 1.0 O O25 1 0.027 0.761 0.196 1.0 O O26 1 0.934 0.496 0.373 1.0 O O27 1 0.619 0.685 0.275 1.0 O O28 1 0.043 0.111 0.581 1.0 O O29 1 0.761 0.027 0.696 1.0 O O30 1 0.496 0.934 0.873 1.0 O O31 1 0.305 0.830 0.830 1.0 O O32 1 0.685 0.619 0.775 1.0 O O33 1 0.973 0.239 0.804 1.0 O O34 1 0.920 0.482 0.938 1.0 O O35 1 0.381 0.315 0.725 1.0 O O36 1 0.518 0.080 0.562 1.0 O O37 1 0.315 0.381 0.225 1.0 O O38 1 0.504 0.066 0.127 1.0 O O39 1 0.111 0.043 0.081 1.0 O O40 1 0.482 0.920 0.438 1.0 O O41 1 0.543 0.364 0.911 1.0 O O42 1 0.080 0.518 0.062 1.0 O O43 1 0.364 0.543 0.411 1.0 O O44 1 0.695 0.170 0.170 1.0 O O45 1 0.170 0.695 0.670 1.0 [/CIF]

La2TiCrO6

P-1

triclinic

La2TiCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(2), one O(8), one O(9), two equivalent O(3), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(4), one O(5), one O(7), and one O(9) atom. In the third La site, La(3) is bonded in a 3-coordinate geometry to one O(1), one O(10), and two equivalent O(8) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(7), two equivalent O(11), and two equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form CrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-27°. In the second Cr site, Cr(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(3), one Ti(2), and one Cr(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(4), one Ti(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(4), two equivalent La(1), one Ti(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(2), one La(4), one Ti(1), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(4), one Ti(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(2), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(2), one La(4), one Ti(2), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(3), one Ti(1), and one Cr(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Ti(1), and one Cr(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one La(1), one La(3), one La(4), one Ti(1), and one Cr(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent La(4), one Ti(2), and one Cr(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one La(1), one Ti(2), and one Cr(2) atom.

La2TiCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(2), one O(8), one O(9), two equivalent O(3), and two equivalent O(6) atoms. The La(1)-O(10) bond length is 2.96 Å. The La(1)-O(12) bond length is 2.34 Å. The La(1)-O(2) bond length is 2.68 Å. The La(1)-O(8) bond length is 2.78 Å. The La(1)-O(9) bond length is 2.73 Å. There is one shorter (2.40 Å) and one longer (2.93 Å) La(1)-O(3) bond length. There is one shorter (2.43 Å) and one longer (2.91 Å) La(1)-O(6) bond length. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(4), one O(5), one O(7), and one O(9) atom. The La(2)-O(4) bond length is 2.41 Å. The La(2)-O(5) bond length is 2.78 Å. The La(2)-O(7) bond length is 2.40 Å. The La(2)-O(9) bond length is 2.40 Å. In the third La site, La(3) is bonded in a 3-coordinate geometry to one O(1), one O(10), and two equivalent O(8) atoms. The La(3)-O(1) bond length is 2.40 Å. The La(3)-O(10) bond length is 2.40 Å. There is one shorter (2.39 Å) and one longer (2.81 Å) La(3)-O(8) bond length. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(7), two equivalent O(11), and two equivalent O(5) atoms. The La(4)-O(10) bond length is 2.69 Å. The La(4)-O(2) bond length is 2.41 Å. The La(4)-O(3) bond length is 2.79 Å. The La(4)-O(4) bond length is 2.86 Å. The La(4)-O(7) bond length is 2.91 Å. There is one shorter (2.35 Å) and one longer (2.99 Å) La(4)-O(11) bond length. There is one shorter (2.43 Å) and one longer (2.81 Å) La(4)-O(5) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. The Ti(1)-O(10) bond length is 2.07 Å. The Ti(1)-O(3) bond length is 1.97 Å. The Ti(1)-O(4) bond length is 1.96 Å. The Ti(1)-O(5) bond length is 2.03 Å. The Ti(1)-O(8) bond length is 2.02 Å. The Ti(1)-O(9) bond length is 2.06 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. The Ti(2)-O(1) bond length is 2.04 Å. The Ti(2)-O(11) bond length is 1.94 Å. The Ti(2)-O(12) bond length is 1.93 Å. The Ti(2)-O(2) bond length is 2.06 Å. The Ti(2)-O(6) bond length is 2.03 Å. The Ti(2)-O(7) bond length is 2.01 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form CrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-27°. The Cr(1)-O(1) bond length is 2.02 Å. The Cr(1)-O(10) bond length is 2.05 Å. The Cr(1)-O(2) bond length is 2.03 Å. The Cr(1)-O(5) bond length is 2.01 Å. The Cr(1)-O(6) bond length is 2.01 Å. The Cr(1)-O(9) bond length is 2.04 Å. In the second Cr site, Cr(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. The Cr(2)-O(11) bond length is 2.23 Å. The Cr(2)-O(12) bond length is 2.21 Å. The Cr(2)-O(3) bond length is 2.11 Å. The Cr(2)-O(4) bond length is 2.09 Å. The Cr(2)-O(7) bond length is 2.05 Å. The Cr(2)-O(8) bond length is 2.06 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(3), one Ti(2), and one Cr(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(4), one Ti(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(4), two equivalent La(1), one Ti(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(2), one La(4), one Ti(1), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(4), one Ti(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(2), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(2), one La(4), one Ti(2), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(3), one Ti(1), and one Cr(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Ti(1), and one Cr(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one La(1), one La(3), one La(4), one Ti(1), and one Cr(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent La(4), one Ti(2), and one Cr(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one La(1), one Ti(2), and one Cr(2) atom.

[CIF] data_La2TiCrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.569 _cell_length_b 5.574 _cell_length_c 5.627 _cell_angle_alpha 61.361 _cell_angle_beta 60.538 _cell_angle_gamma 61.165 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2TiCrO6 _chemical_formula_sum 'La2 Ti1 Cr1 O6' _cell_volume 126.335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.500 0.500 0.500 1.0 La La1 1 0.751 0.757 0.743 1.0 La La2 1 0.249 0.243 0.257 1.0 O O3 1 0.166 0.325 0.740 1.0 O O4 1 0.757 0.178 0.320 1.0 O O5 1 0.326 0.775 0.158 1.0 O O6 1 0.243 0.822 0.680 1.0 O O7 1 0.674 0.225 0.842 1.0 O O8 1 0.834 0.675 0.260 1.0 Ti Ti9 1 0.000 1.000 0.000 1.0 [/CIF]

BaMn2O3

Immm

orthorhombic

BaMn2O3 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Mn(1) is bonded to one O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form distorted OBa4Mn2 octahedra that share corners with four equivalent O(1)Ba4Mn2 octahedra, corners with twelve equivalent O(2)Ba2Mn4 octahedra, edges with four equivalent O(1)Ba4Mn2 octahedra, and faces with four equivalent O(2)Ba2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Mn(1) atoms to form distorted OBa2Mn4 octahedra that share corners with four equivalent O(2)Ba2Mn4 octahedra, corners with six equivalent O(1)Ba4Mn2 octahedra, edges with seven equivalent O(2)Ba2Mn4 octahedra, and faces with two equivalent O(1)Ba4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°.

BaMn2O3 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Ba(1)-O(1) bond lengths are 2.83 Å. All Ba(1)-O(2) bond lengths are 2.91 Å. Mn(1) is bonded to one O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO5 trigonal bipyramids. The Mn(1)-O(1) bond length is 2.07 Å. There are two shorter (2.15 Å) and two longer (2.18 Å) Mn(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form distorted OBa4Mn2 octahedra that share corners with four equivalent O(1)Ba4Mn2 octahedra, corners with twelve equivalent O(2)Ba2Mn4 octahedra, edges with four equivalent O(1)Ba4Mn2 octahedra, and faces with four equivalent O(2)Ba2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Mn(1) atoms to form distorted OBa2Mn4 octahedra that share corners with four equivalent O(2)Ba2Mn4 octahedra, corners with six equivalent O(1)Ba4Mn2 octahedra, edges with seven equivalent O(2)Ba2Mn4 octahedra, and faces with two equivalent O(1)Ba4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°.

[CIF] data_BaMn2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.629 _cell_length_b 4.334 _cell_length_c 6.178 _cell_angle_alpha 110.505 _cell_angle_beta 107.074 _cell_angle_gamma 90.019 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMn2O3 _chemical_formula_sum 'Ba1 Mn2 O3' _cell_volume 86.436 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.500 1.000 1.000 1.0 Mn Mn1 1 0.812 0.312 0.624 1.0 Mn Mn2 1 0.188 0.688 0.376 1.0 O O3 1 0.000 0.500 0.000 1.0 O O4 1 0.793 0.793 0.586 1.0 O O5 1 0.207 0.207 0.414 1.0 [/CIF]

MgPr2(NiO3)2

P1

triclinic

MgPr2(NiO3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Pr site, Pr(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. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Ni site, Ni(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Pr(1), one Pr(2), one Ni(1), and one Ni(2) atom to form distorted OPr2Ni2 trigonal pyramids that share a cornercorner with one O(4)Pr2MgNi trigonal pyramid, corners with two equivalent O(2)Pr2Ni2 trigonal pyramids, corners with two equivalent O(3)Pr2Ni2 trigonal pyramids, corners with three equivalent O(5)Pr2MgNi trigonal pyramids, corners with three equivalent O(6)Pr2MgNi trigonal pyramids, an edgeedge with one O(4)Pr2MgNi trigonal pyramid, an edgeedge with one O(2)Pr2Ni2 trigonal pyramid, and an edgeedge with one O(3)Pr2Ni2 trigonal pyramid. In the second O site, O(2) is bonded to one Pr(1), one Pr(2), one Ni(1), and one Ni(2) atom to form distorted OPr2Ni2 trigonal pyramids that share a cornercorner with one O(6)Pr2MgNi trigonal pyramid, corners with two equivalent O(1)Pr2Ni2 trigonal pyramids, corners with two equivalent O(3)Pr2Ni2 trigonal pyramids, corners with three equivalent O(4)Pr2MgNi trigonal pyramids, corners with three equivalent O(5)Pr2MgNi trigonal pyramids, an edgeedge with one O(6)Pr2MgNi trigonal pyramid, an edgeedge with one O(1)Pr2Ni2 trigonal pyramid, and an edgeedge with one O(3)Pr2Ni2 trigonal pyramid. In the third O site, O(3) is bonded to one Pr(1), one Pr(2), one Ni(1), and one Ni(2) atom to form distorted OPr2Ni2 trigonal pyramids that share a cornercorner with one O(5)Pr2MgNi trigonal pyramid, corners with two equivalent O(1)Pr2Ni2 trigonal pyramids, corners with two equivalent O(2)Pr2Ni2 trigonal pyramids, corners with three equivalent O(4)Pr2MgNi trigonal pyramids, corners with three equivalent O(6)Pr2MgNi trigonal pyramids, an edgeedge with one O(5)Pr2MgNi trigonal pyramid, an edgeedge with one O(1)Pr2Ni2 trigonal pyramid, and an edgeedge with one O(2)Pr2Ni2 trigonal pyramid. In the fourth O site, O(4) is bonded to one Mg(1), one Pr(1), one Pr(2), and one Ni(1) atom to form distorted OPr2MgNi trigonal pyramids that share a cornercorner with one O(1)Pr2Ni2 trigonal pyramid, corners with two equivalent O(5)Pr2MgNi trigonal pyramids, corners with two equivalent O(6)Pr2MgNi trigonal pyramids, corners with three equivalent O(2)Pr2Ni2 trigonal pyramids, corners with three equivalent O(3)Pr2Ni2 trigonal pyramids, an edgeedge with one O(5)Pr2MgNi trigonal pyramid, an edgeedge with one O(6)Pr2MgNi trigonal pyramid, and an edgeedge with one O(1)Pr2Ni2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Mg(1), one Pr(1), one Pr(2), and one Ni(1) atom to form distorted OPr2MgNi trigonal pyramids that share a cornercorner with one O(3)Pr2Ni2 trigonal pyramid, corners with two equivalent O(4)Pr2MgNi trigonal pyramids, corners with two equivalent O(6)Pr2MgNi trigonal pyramids, corners with three equivalent O(1)Pr2Ni2 trigonal pyramids, corners with three equivalent O(2)Pr2Ni2 trigonal pyramids, an edgeedge with one O(4)Pr2MgNi trigonal pyramid, an edgeedge with one O(6)Pr2MgNi trigonal pyramid, and an edgeedge with one O(3)Pr2Ni2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Mg(1), one Pr(1), one Pr(2), and one Ni(1) atom to form distorted OPr2MgNi trigonal pyramids that share a cornercorner with one O(2)Pr2Ni2 trigonal pyramid, corners with two equivalent O(4)Pr2MgNi trigonal pyramids, corners with two equivalent O(5)Pr2MgNi trigonal pyramids, corners with three equivalent O(1)Pr2Ni2 trigonal pyramids, corners with three equivalent O(3)Pr2Ni2 trigonal pyramids, an edgeedge with one O(4)Pr2MgNi trigonal pyramid, an edgeedge with one O(5)Pr2MgNi trigonal pyramid, and an edgeedge with one O(2)Pr2Ni2 trigonal pyramid.

MgPr2(NiO3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The Mg(1)-O(4) bond length is 1.94 Å. The Mg(1)-O(5) bond length is 1.94 Å. The Mg(1)-O(6) bond length is 1.94 Å. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Pr(1)-O(1) bond length is 2.38 Å. The Pr(1)-O(2) bond length is 2.38 Å. The Pr(1)-O(3) bond length is 2.38 Å. The Pr(1)-O(4) bond length is 2.48 Å. The Pr(1)-O(5) bond length is 2.49 Å. The Pr(1)-O(6) bond length is 2.48 Å. In the second Pr site, Pr(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 Pr(2)-O(1) bond length is 2.50 Å. The Pr(2)-O(2) bond length is 2.50 Å. The Pr(2)-O(3) bond length is 2.50 Å. The Pr(2)-O(4) bond length is 2.34 Å. The Pr(2)-O(5) bond length is 2.34 Å. The Pr(2)-O(6) bond length is 2.34 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Ni(1)-O(1) bond length is 2.20 Å. The Ni(1)-O(2) bond length is 2.23 Å. The Ni(1)-O(3) bond length is 2.23 Å. The Ni(1)-O(4) bond length is 2.12 Å. The Ni(1)-O(5) bond length is 2.14 Å. The Ni(1)-O(6) bond length is 2.14 Å. In the second Ni site, Ni(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The Ni(2)-O(1) bond length is 1.89 Å. The Ni(2)-O(2) bond length is 1.89 Å. The Ni(2)-O(3) bond length is 1.89 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Pr(1), one Pr(2), one Ni(1), and one Ni(2) atom to form distorted OPr2Ni2 trigonal pyramids that share a cornercorner with one O(4)Pr2MgNi trigonal pyramid, corners with two equivalent O(2)Pr2Ni2 trigonal pyramids, corners with two equivalent O(3)Pr2Ni2 trigonal pyramids, corners with three equivalent O(5)Pr2MgNi trigonal pyramids, corners with three equivalent O(6)Pr2MgNi trigonal pyramids, an edgeedge with one O(4)Pr2MgNi trigonal pyramid, an edgeedge with one O(2)Pr2Ni2 trigonal pyramid, and an edgeedge with one O(3)Pr2Ni2 trigonal pyramid. In the second O site, O(2) is bonded to one Pr(1), one Pr(2), one Ni(1), and one Ni(2) atom to form distorted OPr2Ni2 trigonal pyramids that share a cornercorner with one O(6)Pr2MgNi trigonal pyramid, corners with two equivalent O(1)Pr2Ni2 trigonal pyramids, corners with two equivalent O(3)Pr2Ni2 trigonal pyramids, corners with three equivalent O(4)Pr2MgNi trigonal pyramids, corners with three equivalent O(5)Pr2MgNi trigonal pyramids, an edgeedge with one O(6)Pr2MgNi trigonal pyramid, an edgeedge with one O(1)Pr2Ni2 trigonal pyramid, and an edgeedge with one O(3)Pr2Ni2 trigonal pyramid. In the third O site, O(3) is bonded to one Pr(1), one Pr(2), one Ni(1), and one Ni(2) atom to form distorted OPr2Ni2 trigonal pyramids that share a cornercorner with one O(5)Pr2MgNi trigonal pyramid, corners with two equivalent O(1)Pr2Ni2 trigonal pyramids, corners with two equivalent O(2)Pr2Ni2 trigonal pyramids, corners with three equivalent O(4)Pr2MgNi trigonal pyramids, corners with three equivalent O(6)Pr2MgNi trigonal pyramids, an edgeedge with one O(5)Pr2MgNi trigonal pyramid, an edgeedge with one O(1)Pr2Ni2 trigonal pyramid, and an edgeedge with one O(2)Pr2Ni2 trigonal pyramid. In the fourth O site, O(4) is bonded to one Mg(1), one Pr(1), one Pr(2), and one Ni(1) atom to form distorted OPr2MgNi trigonal pyramids that share a cornercorner with one O(1)Pr2Ni2 trigonal pyramid, corners with two equivalent O(5)Pr2MgNi trigonal pyramids, corners with two equivalent O(6)Pr2MgNi trigonal pyramids, corners with three equivalent O(2)Pr2Ni2 trigonal pyramids, corners with three equivalent O(3)Pr2Ni2 trigonal pyramids, an edgeedge with one O(5)Pr2MgNi trigonal pyramid, an edgeedge with one O(6)Pr2MgNi trigonal pyramid, and an edgeedge with one O(1)Pr2Ni2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Mg(1), one Pr(1), one Pr(2), and one Ni(1) atom to form distorted OPr2MgNi trigonal pyramids that share a cornercorner with one O(3)Pr2Ni2 trigonal pyramid, corners with two equivalent O(4)Pr2MgNi trigonal pyramids, corners with two equivalent O(6)Pr2MgNi trigonal pyramids, corners with three equivalent O(1)Pr2Ni2 trigonal pyramids, corners with three equivalent O(2)Pr2Ni2 trigonal pyramids, an edgeedge with one O(4)Pr2MgNi trigonal pyramid, an edgeedge with one O(6)Pr2MgNi trigonal pyramid, and an edgeedge with one O(3)Pr2Ni2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Mg(1), one Pr(1), one Pr(2), and one Ni(1) atom to form distorted OPr2MgNi trigonal pyramids that share a cornercorner with one O(2)Pr2Ni2 trigonal pyramid, corners with two equivalent O(4)Pr2MgNi trigonal pyramids, corners with two equivalent O(5)Pr2MgNi trigonal pyramids, corners with three equivalent O(1)Pr2Ni2 trigonal pyramids, corners with three equivalent O(3)Pr2Ni2 trigonal pyramids, an edgeedge with one O(4)Pr2MgNi trigonal pyramid, an edgeedge with one O(5)Pr2MgNi trigonal pyramid, and an edgeedge with one O(2)Pr2Ni2 trigonal pyramid.

[CIF] data_Pr2Mg(NiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.234 _cell_length_b 6.294 _cell_length_c 6.253 _cell_angle_alpha 54.943 _cell_angle_beta 55.196 _cell_angle_gamma 54.869 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Mg(NiO3)2 _chemical_formula_sum 'Pr2 Mg1 Ni2 O6' _cell_volume 153.309 _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 0.689 0.686 0.689 1.0 Pr Pr1 1 0.285 0.285 0.284 1.0 Mg Mg2 1 0.913 0.916 0.914 1.0 Ni Ni3 1 0.489 0.489 0.488 1.0 Ni Ni4 1 0.092 0.085 0.088 1.0 O O5 1 0.134 0.715 0.348 1.0 O O6 1 0.719 0.346 0.133 1.0 O O7 1 0.353 0.131 0.717 1.0 O O8 1 0.841 0.269 0.608 1.0 O O9 1 0.606 0.843 0.265 1.0 O O10 1 0.266 0.610 0.840 1.0 [/CIF]

YbEu(FeO2)4

P2/m

monoclinic

YbEu(FeO2)4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic P2/m space group. Yb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form YbO6 octahedra that share corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with four equivalent Fe(2)O5 trigonal bipyramids, edges with two equivalent Yb(1)O6 octahedra, and edges with four equivalent Eu(1)O6 octahedra. Eu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form EuO6 octahedra that share corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with four equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Eu(1)O6 octahedra, and edges with four equivalent Yb(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO5 trigonal bipyramids that share a cornercorner with one Yb(1)O6 octahedra, corners with two equivalent Eu(1)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with four equivalent Fe(2)O5 trigonal bipyramids, an edgeedge with one Fe(1)O5 trigonal bipyramid, and edges with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-60°. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO5 trigonal bipyramids that share a cornercorner with one Eu(1)O6 octahedra, corners with two equivalent Yb(1)O6 octahedra, corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with four equivalent Fe(1)O5 trigonal bipyramids, an edgeedge with one Fe(2)O5 trigonal bipyramid, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Yb(1), two equivalent Eu(1), and one Fe(1) atom to form distorted OYbEu2Fe tetrahedra that share corners with four equivalent O(2)Yb2EuFe tetrahedra, corners with five equivalent O(1)YbEu2Fe tetrahedra, corners with two equivalent O(3)Fe4 trigonal pyramids, corners with two equivalent O(4)Fe4 trigonal pyramids, an edgeedge with one O(1)YbEu2Fe tetrahedra, and edges with two equivalent O(2)Yb2EuFe tetrahedra. In the second O site, O(2) is bonded to two equivalent Yb(1), one Eu(1), and one Fe(2) atom to form distorted OYb2EuFe tetrahedra that share corners with four equivalent O(1)YbEu2Fe tetrahedra, corners with five equivalent O(2)Yb2EuFe tetrahedra, corners with two equivalent O(3)Fe4 trigonal pyramids, corners with two equivalent O(4)Fe4 trigonal pyramids, an edgeedge with one O(2)Yb2EuFe tetrahedra, and edges with two equivalent O(1)YbEu2Fe tetrahedra. In the third O site, O(3) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form OFe4 trigonal pyramids that share corners with two equivalent O(2)Yb2EuFe tetrahedra, corners with two equivalent O(1)YbEu2Fe tetrahedra, corners with two equivalent O(3)Fe4 trigonal pyramids, corners with four equivalent O(4)Fe4 trigonal pyramids, an edgeedge with one O(3)Fe4 trigonal pyramid, and edges with two equivalent O(4)Fe4 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form OFe4 trigonal pyramids that share corners with two equivalent O(2)Yb2EuFe tetrahedra, corners with two equivalent O(1)YbEu2Fe tetrahedra, corners with two equivalent O(4)Fe4 trigonal pyramids, corners with four equivalent O(3)Fe4 trigonal pyramids, an edgeedge with one O(4)Fe4 trigonal pyramid, and edges with two equivalent O(3)Fe4 trigonal pyramids.

YbEu(FeO2)4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic P2/m space group. Yb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form YbO6 octahedra that share corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with four equivalent Fe(2)O5 trigonal bipyramids, edges with two equivalent Yb(1)O6 octahedra, and edges with four equivalent Eu(1)O6 octahedra. Both Yb(1)-O(1) bond lengths are 2.32 Å. All Yb(1)-O(2) bond lengths are 2.33 Å. Eu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form EuO6 octahedra that share corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with four equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Eu(1)O6 octahedra, and edges with four equivalent Yb(1)O6 octahedra. Both Eu(1)-O(2) bond lengths are 2.38 Å. All Eu(1)-O(1) bond lengths are 2.37 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO5 trigonal bipyramids that share a cornercorner with one Yb(1)O6 octahedra, corners with two equivalent Eu(1)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with four equivalent Fe(2)O5 trigonal bipyramids, an edgeedge with one Fe(1)O5 trigonal bipyramid, and edges with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-60°. The Fe(1)-O(1) bond length is 1.86 Å. There is one shorter (2.05 Å) and one longer (2.13 Å) Fe(1)-O(3) bond length. Both Fe(1)-O(4) bond lengths are 2.06 Å. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO5 trigonal bipyramids that share a cornercorner with one Eu(1)O6 octahedra, corners with two equivalent Yb(1)O6 octahedra, corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with four equivalent Fe(1)O5 trigonal bipyramids, an edgeedge with one Fe(2)O5 trigonal bipyramid, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-61°. The Fe(2)-O(2) bond length is 1.85 Å. Both Fe(2)-O(3) bond lengths are 2.05 Å. There is one shorter (2.06 Å) and one longer (2.17 Å) Fe(2)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Yb(1), two equivalent Eu(1), and one Fe(1) atom to form distorted OYbEu2Fe tetrahedra that share corners with four equivalent O(2)Yb2EuFe tetrahedra, corners with five equivalent O(1)YbEu2Fe tetrahedra, corners with two equivalent O(3)Fe4 trigonal pyramids, corners with two equivalent O(4)Fe4 trigonal pyramids, an edgeedge with one O(1)YbEu2Fe tetrahedra, and edges with two equivalent O(2)Yb2EuFe tetrahedra. In the second O site, O(2) is bonded to two equivalent Yb(1), one Eu(1), and one Fe(2) atom to form distorted OYb2EuFe tetrahedra that share corners with four equivalent O(1)YbEu2Fe tetrahedra, corners with five equivalent O(2)Yb2EuFe tetrahedra, corners with two equivalent O(3)Fe4 trigonal pyramids, corners with two equivalent O(4)Fe4 trigonal pyramids, an edgeedge with one O(2)Yb2EuFe tetrahedra, and edges with two equivalent O(1)YbEu2Fe tetrahedra. In the third O site, O(3) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form OFe4 trigonal pyramids that share corners with two equivalent O(2)Yb2EuFe tetrahedra, corners with two equivalent O(1)YbEu2Fe tetrahedra, corners with two equivalent O(3)Fe4 trigonal pyramids, corners with four equivalent O(4)Fe4 trigonal pyramids, an edgeedge with one O(3)Fe4 trigonal pyramid, and edges with two equivalent O(4)Fe4 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form OFe4 trigonal pyramids that share corners with two equivalent O(2)Yb2EuFe tetrahedra, corners with two equivalent O(1)YbEu2Fe tetrahedra, corners with two equivalent O(4)Fe4 trigonal pyramids, corners with four equivalent O(3)Fe4 trigonal pyramids, an edgeedge with one O(4)Fe4 trigonal pyramid, and edges with two equivalent O(3)Fe4 trigonal pyramids.

[CIF] data_YbEu(FeO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.525 _cell_length_b 8.766 _cell_length_c 6.082 _cell_angle_alpha 76.695 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbEu(FeO2)4 _chemical_formula_sum 'Yb1 Eu1 Fe4 O8' _cell_volume 182.853 _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 Yb Yb0 1 0.500 0.000 0.500 1.0 Eu Eu1 1 0.000 0.000 0.000 1.0 Fe Fe2 1 0.500 0.357 0.713 1.0 Fe Fe3 1 0.000 0.354 0.217 1.0 Fe Fe4 1 0.500 0.643 0.287 1.0 Fe Fe5 1 0.000 0.646 0.783 1.0 O O6 1 0.500 0.139 0.781 1.0 O O7 1 0.000 0.137 0.294 1.0 O O8 1 0.500 0.861 0.219 1.0 O O9 1 0.000 0.863 0.706 1.0 O O10 1 0.500 0.606 0.633 1.0 O O11 1 0.000 0.608 0.131 1.0 O O12 1 0.500 0.394 0.367 1.0 O O13 1 0.000 0.392 0.869 1.0 [/CIF]

Na6CoSe4

P6_3mc

hexagonal

Na6CoSe4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form distorted NaSe4 tetrahedra that share corners with two equivalent Co(1)Se4 tetrahedra, corners with eight equivalent Na(1)Se4 tetrahedra, and an edgeedge with one Co(1)Se4 tetrahedra. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one Se(1) and four equivalent Se(2) atoms. Co(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form distorted CoSe4 tetrahedra that share corners with six equivalent Na(1)Se4 tetrahedra and edges with three equivalent Na(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and one Co(1) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to three equivalent Na(1), four equivalent Na(2), and one Co(1) atom.

Na6CoSe4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form distorted NaSe4 tetrahedra that share corners with two equivalent Co(1)Se4 tetrahedra, corners with eight equivalent Na(1)Se4 tetrahedra, and an edgeedge with one Co(1)Se4 tetrahedra. The Na(1)-Se(1) bond length is 3.01 Å. There are two shorter (2.89 Å) and one longer (2.93 Å) Na(1)-Se(2) bond length. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one Se(1) and four equivalent Se(2) atoms. The Na(2)-Se(1) bond length is 2.98 Å. There are two shorter (3.03 Å) and two longer (3.26 Å) Na(2)-Se(2) bond lengths. Co(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form distorted CoSe4 tetrahedra that share corners with six equivalent Na(1)Se4 tetrahedra and edges with three equivalent Na(1)Se4 tetrahedra. The Co(1)-Se(1) bond length is 2.44 Å. All Co(1)-Se(2) bond lengths are 2.45 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and one Co(1) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to three equivalent Na(1), four equivalent Na(2), and one Co(1) atom.

[CIF] data_Na6CoSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.326 _cell_length_b 9.326 _cell_length_c 7.208 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na6CoSe4 _chemical_formula_sum 'Na12 Co2 Se8' _cell_volume 542.944 _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 0.148 0.852 0.533 1.0 Na Na1 1 0.297 0.148 0.033 1.0 Na Na2 1 0.852 0.703 0.033 1.0 Na Na3 1 0.148 0.297 0.533 1.0 Na Na4 1 0.703 0.852 0.533 1.0 Na Na5 1 0.852 0.148 0.033 1.0 Na Na6 1 0.529 0.471 0.359 1.0 Na Na7 1 0.058 0.529 0.859 1.0 Na Na8 1 0.471 0.942 0.859 1.0 Na Na9 1 0.529 0.058 0.359 1.0 Na Na10 1 0.942 0.471 0.359 1.0 Na Na11 1 0.471 0.529 0.859 1.0 Co Co12 1 0.333 0.667 0.244 1.0 Co Co13 1 0.667 0.333 0.744 1.0 Se Se14 1 0.333 0.667 0.583 1.0 Se Se15 1 0.667 0.333 0.083 1.0 Se Se16 1 0.189 0.811 0.136 1.0 Se Se17 1 0.379 0.189 0.636 1.0 Se Se18 1 0.811 0.621 0.636 1.0 Se Se19 1 0.189 0.379 0.136 1.0 Se Se20 1 0.621 0.811 0.136 1.0 Se Se21 1 0.811 0.189 0.636 1.0 [/CIF]

RbVO3

Pbcm

orthorhombic

RbVO3 crystallizes in the orthorhombic Pbcm space group. Rb(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Rb(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one V(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one V(1) atom.

RbVO3 crystallizes in the orthorhombic Pbcm space group. Rb(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Both Rb(1)-O(1) bond lengths are 2.93 Å. There are a spread of Rb(1)-O(2) bond distances ranging from 2.91-3.44 Å. There are a spread of Rb(1)-O(3) bond distances ranging from 2.90-3.14 Å. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. The V(1)-O(2) bond length is 1.65 Å. The V(1)-O(3) bond length is 1.66 Å. Both V(1)-O(1) bond lengths are 1.81 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Rb(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one V(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one V(1) atom.

[CIF] data_RbVO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.320 _cell_length_b 5.706 _cell_length_c 11.316 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbVO3 _chemical_formula_sum 'Rb4 V4 O12' _cell_volume 343.463 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.933 0.750 0.101 1.0 Rb Rb1 1 0.933 0.250 0.399 1.0 Rb Rb2 1 0.067 0.250 0.899 1.0 Rb Rb3 1 0.067 0.750 0.601 1.0 V V4 1 0.467 0.750 0.335 1.0 V V5 1 0.467 0.250 0.165 1.0 V V6 1 0.533 0.250 0.665 1.0 V V7 1 0.533 0.750 0.835 1.0 O O8 1 0.429 0.500 0.750 1.0 O O9 1 0.571 0.000 0.250 1.0 O O10 1 0.571 0.500 0.250 1.0 O O11 1 0.429 0.000 0.750 1.0 O O12 1 0.601 0.750 0.466 1.0 O O13 1 0.601 0.250 0.034 1.0 O O14 1 0.399 0.250 0.534 1.0 O O15 1 0.399 0.750 0.966 1.0 O O16 1 0.844 0.750 0.849 1.0 O O17 1 0.844 0.250 0.651 1.0 O O18 1 0.156 0.250 0.151 1.0 O O19 1 0.156 0.750 0.349 1.0 [/CIF]

WMoCd2O8

I-4

tetragonal

WMoCd2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. W(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. Mo(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one W(1), one Cd(1), and one Cd(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mo(1), one Cd(1), and one Cd(2) atom.

WMoCd2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. W(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. All W(1)-O(1) bond lengths are 1.83 Å. Mo(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. All Mo(1)-O(2) bond lengths are 1.81 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Cd(1)-O(1) bond lengths are 2.46 Å. All Cd(1)-O(2) bond lengths are 2.45 Å. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Cd(2)-O(1) bond lengths are 2.44 Å. All Cd(2)-O(2) bond lengths are 2.47 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one W(1), one Cd(1), and one Cd(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mo(1), one Cd(1), and one Cd(2) atom.

[CIF] data_Cd2MoWO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.809 _cell_length_b 6.809 _cell_length_c 6.809 _cell_angle_alpha 134.444 _cell_angle_beta 134.444 _cell_angle_gamma 66.395 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2MoWO8 _chemical_formula_sum 'Cd2 Mo1 W1 O8' _cell_volume 158.365 _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 0.750 0.250 0.500 1.0 Cd Cd1 1 0.500 0.500 0.000 1.0 Mo Mo2 1 0.000 0.000 0.000 1.0 W W3 1 0.250 0.750 0.500 1.0 O O4 1 0.495 0.592 0.413 1.0 O O5 1 0.179 0.082 0.587 1.0 O O6 1 0.328 0.244 0.399 1.0 O O7 1 0.845 0.929 0.601 1.0 O O8 1 0.756 0.155 0.084 1.0 O O9 1 0.071 0.672 0.916 1.0 O O10 1 0.918 0.505 0.097 1.0 O O11 1 0.408 0.821 0.903 1.0 [/CIF]

EuAu3

Fm-3m

cubic

EuAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Eu(1) is bonded in a distorted body-centered cubic geometry to six equivalent Au(2) and eight equivalent Au(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to four equivalent Eu(1) and four equivalent Au(2) atoms to form a mixture of distorted corner, face, and edge-sharing AuEu4Au4 tetrahedra. In the second Au site, Au(2) is bonded in a 14-coordinate geometry to six equivalent Eu(1) and eight equivalent Au(1) atoms.

EuAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Eu(1) is bonded in a distorted body-centered cubic geometry to six equivalent Au(2) and eight equivalent Au(1) atoms. All Eu(1)-Au(2) bond lengths are 3.54 Å. All Eu(1)-Au(1) bond lengths are 3.07 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to four equivalent Eu(1) and four equivalent Au(2) atoms to form a mixture of distorted corner, face, and edge-sharing AuEu4Au4 tetrahedra. All Au(1)-Au(2) bond lengths are 3.07 Å. In the second Au site, Au(2) is bonded in a 14-coordinate geometry to six equivalent Eu(1) and eight equivalent Au(1) atoms.

[CIF] data_EuAu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.012 _cell_length_b 5.012 _cell_length_c 5.012 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuAu3 _chemical_formula_sum 'Eu1 Au3' _cell_volume 89.018 _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 0.000 0.000 0.000 1.0 Au Au1 1 0.250 0.250 0.250 1.0 Au Au2 1 0.750 0.750 0.750 1.0 Au Au3 1 0.500 0.500 0.500 1.0 [/CIF]

Li9Mn2Co5O16

P1

triclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Li site, Li(2) is bonded to one O(16), one O(6), two equivalent O(10), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the third Li site, Li(3) is bonded to one O(13), one O(7), two equivalent O(11), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)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 5-10°. In the fourth Li site, Li(4) is bonded to one O(1), one O(14), two equivalent O(12), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the fifth Li site, Li(5) is bonded to one O(3), one O(9), two equivalent O(13), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the sixth Li site, Li(6) is bonded to one O(10), one O(4), two equivalent O(14), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)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 7-11°. In the seventh Li site, Li(7) is bonded to one O(11), one O(8), two equivalent O(15), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the eighth Li site, Li(8) is bonded to one O(15), one O(2), two equivalent O(16), and two equivalent O(8) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the ninth Li site, Li(9) is bonded to one O(10), one O(5), two equivalent O(16), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(15), one O(4), two equivalent O(1), and two equivalent O(11) atoms to form MnO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Mn site, Mn(2) is bonded to one O(1), one O(16), two equivalent O(15), and two equivalent O(5) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(8), one O(9), two equivalent O(12), and two equivalent O(2) atoms to form CoO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Co site, Co(2) is bonded to one O(11), one O(6), two equivalent O(13), and two equivalent O(4) atoms to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(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 3-9°. In the third Co site, Co(3) is bonded to one O(12), one O(7), two equivalent O(14), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the fourth Co site, Co(4) is bonded to one O(13), one O(2), two equivalent O(6), and two equivalent O(9) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(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 4-8°. In the fifth Co site, Co(5) is bonded to one O(14), one O(3), two equivalent O(10), and two equivalent O(7) atoms to form distorted CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(14)Li3Co3 octahedra, a cornercorner with one O(16)Li5Mn octahedra, corners with two equivalent O(9)Li3Co3 octahedra, corners with two equivalent O(11)Li3Mn2Co octahedra, an edgeedge with one O(9)Li3Co3 octahedra, an edgeedge with one O(11)Li3Mn2Co octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(15)Li3Mn3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(5)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second O site, O(2) is bonded to one Li(8), two equivalent Li(2), one Co(4), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(15)Li3Mn3 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, corners with two equivalent O(10)Li4Co2 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(10)Li4Co2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(16)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(5), two equivalent Li(3), two equivalent Li(9), and one Co(5) atom to form OLi5Co octahedra that share a cornercorner with one O(14)Li3Co3 octahedra, a cornercorner with one O(9)Li3Co3 octahedra, corners with two equivalent O(11)Li3Mn2Co octahedra, corners with two equivalent O(16)Li5Mn octahedra, an edgeedge with one O(11)Li3Mn2Co octahedra, an edgeedge with one O(16)Li5Mn octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(10)Li4Co2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth O site, O(4) is bonded to one Li(6), two equivalent Li(4), one Mn(1), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(15)Li3Mn3 octahedra, a cornercorner with one O(10)Li4Co2 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, corners with two equivalent O(13)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(11)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(9), two equivalent Li(5), and two equivalent Mn(2) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(12)Li3Co3 octahedra, a cornercorner with one O(10)Li4Co2 octahedra, corners with two equivalent O(13)Li3Co3 octahedra, corners with two equivalent O(15)Li3Mn3 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with two equivalent O(16)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(6), one Co(2), and two equivalent Co(4) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li3Mn2Co octahedra, a cornercorner with one O(16)Li5Mn octahedra, corners with two equivalent O(14)Li3Co3 octahedra, corners with two equivalent O(9)Li3Co3 octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(9)Li3Co3 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(10)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Li(7), one Co(3), and two equivalent Co(5) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(12)Li3Co3 octahedra, a cornercorner with one O(13)Li3Co3 octahedra, corners with two equivalent O(15)Li3Mn3 octahedra, corners with two equivalent O(10)Li4Co2 octahedra, an edgeedge with one O(15)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Co2 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(11)Li3Mn2Co octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the eighth O site, O(8) is bonded to one Li(7), two equivalent Li(8), one Co(1), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(9)Li3Co3 octahedra, a cornercorner with one O(11)Li3Mn2Co octahedra, corners with two equivalent O(14)Li3Co3 octahedra, corners with two equivalent O(16)Li5Mn octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(16)Li5Mn octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, and edges with two equivalent O(15)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the ninth O site, O(9) is bonded to one Li(5), two equivalent Li(1), one Co(1), and two equivalent Co(4) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(8)Li3Co3 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(5)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the tenth O site, O(10) is bonded to one Li(6), one Li(9), two equivalent Li(2), and two equivalent Co(5) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(10)Li4Co2 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with two equivalent O(16)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the eleventh O site, O(11) is bonded to one Li(7), two equivalent Li(3), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(8)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(11)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3Mn3 octahedra, and edges with two equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Li(4), one Co(3), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the thirteenth O site, O(13) is bonded to one Li(3), two equivalent Li(5), one Co(4), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(7)Li3Co3 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(11)Li3Mn2Co octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourteenth O site, O(14) is bonded to one Li(4), two equivalent Li(6), one Co(5), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(8)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(10)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fifteenth O site, O(15) is bonded to one Li(8), two equivalent Li(7), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(11)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(15)Li3Mn3 octahedra, and edges with two equivalent O(16)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the sixteenth O site, O(16) is bonded to one Li(2), two equivalent Li(8), two equivalent Li(9), and one Mn(2) atom to form OLi5Mn octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn3 octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(15)Li3Mn3 octahedra, edges with two equivalent O(10)Li4Co2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, and edges with two equivalent O(16)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-7°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Li(1)-O(12) bond length is 2.11 Å. The Li(1)-O(5) bond length is 2.07 Å. There is one shorter (2.09 Å) and one longer (2.22 Å) Li(1)-O(1) bond length. There is one shorter (2.10 Å) and one longer (2.20 Å) Li(1)-O(9) bond length. In the second Li site, Li(2) is bonded to one O(16), one O(6), two equivalent O(10), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Li(2)-O(16) bond length is 2.05 Å. The Li(2)-O(6) bond length is 2.24 Å. There is one shorter (2.15 Å) and one longer (2.21 Å) Li(2)-O(10) bond length. There is one shorter (2.13 Å) and one longer (2.26 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded to one O(13), one O(7), two equivalent O(11), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)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 5-10°. The Li(3)-O(13) bond length is 2.13 Å. The Li(3)-O(7) bond length is 2.09 Å. There is one shorter (2.16 Å) and one longer (2.18 Å) Li(3)-O(11) bond length. There is one shorter (2.06 Å) and one longer (2.11 Å) Li(3)-O(3) bond length. In the fourth Li site, Li(4) is bonded to one O(1), one O(14), two equivalent O(12), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Li(4)-O(1) bond length is 2.13 Å. The Li(4)-O(14) bond length is 2.16 Å. There is one shorter (2.06 Å) and one longer (2.18 Å) Li(4)-O(12) bond length. There is one shorter (2.18 Å) and one longer (2.22 Å) Li(4)-O(4) bond length. In the fifth Li site, Li(5) is bonded to one O(3), one O(9), two equivalent O(13), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. The Li(5)-O(3) bond length is 2.19 Å. The Li(5)-O(9) bond length is 2.17 Å. There is one shorter (2.07 Å) and one longer (2.22 Å) Li(5)-O(13) bond length. There is one shorter (2.18 Å) and one longer (2.31 Å) Li(5)-O(5) bond length. In the sixth Li site, Li(6) is bonded to one O(10), one O(4), two equivalent O(14), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)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 7-11°. The Li(6)-O(10) bond length is 1.99 Å. The Li(6)-O(4) bond length is 2.07 Å. There is one shorter (2.11 Å) and one longer (2.23 Å) Li(6)-O(14) bond length. There is one shorter (2.11 Å) and one longer (2.25 Å) Li(6)-O(6) bond length. In the seventh Li site, Li(7) is bonded to one O(11), one O(8), two equivalent O(15), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. The Li(7)-O(11) bond length is 2.15 Å. The Li(7)-O(8) bond length is 2.08 Å. There is one shorter (2.21 Å) and one longer (2.42 Å) Li(7)-O(15) bond length. There is one shorter (2.04 Å) and one longer (2.14 Å) Li(7)-O(7) bond length. In the eighth Li site, Li(8) is bonded to one O(15), one O(2), two equivalent O(16), and two equivalent O(8) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Li(8)-O(15) bond length is 2.12 Å. The Li(8)-O(2) bond length is 2.09 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) Li(8)-O(16) bond length. There is one shorter (2.16 Å) and one longer (2.30 Å) Li(8)-O(8) bond length. In the ninth Li site, Li(9) is bonded to one O(10), one O(5), two equivalent O(16), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. The Li(9)-O(10) bond length is 2.00 Å. The Li(9)-O(5) bond length is 2.06 Å. There is one shorter (2.06 Å) and one longer (2.09 Å) Li(9)-O(16) bond length. There is one shorter (2.14 Å) and one longer (2.27 Å) Li(9)-O(3) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(15), one O(4), two equivalent O(1), and two equivalent O(11) atoms to form MnO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Mn(1)-O(15) bond length is 1.99 Å. The Mn(1)-O(4) bond length is 1.96 Å. There is one shorter (1.95 Å) and one longer (2.19 Å) Mn(1)-O(1) bond length. There is one shorter (1.96 Å) and one longer (2.21 Å) Mn(1)-O(11) bond length. In the second Mn site, Mn(2) is bonded to one O(1), one O(16), two equivalent O(15), and two equivalent O(5) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. The Mn(2)-O(1) bond length is 2.03 Å. The Mn(2)-O(16) bond length is 1.82 Å. There is one shorter (2.01 Å) and one longer (2.03 Å) Mn(2)-O(15) bond length. There is one shorter (1.95 Å) and one longer (1.97 Å) Mn(2)-O(5) bond length. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(8), one O(9), two equivalent O(12), and two equivalent O(2) atoms to form CoO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. The Co(1)-O(8) bond length is 1.93 Å. The Co(1)-O(9) bond length is 1.93 Å. There is one shorter (2.08 Å) and one longer (2.11 Å) Co(1)-O(12) bond length. There is one shorter (2.07 Å) and one longer (2.09 Å) Co(1)-O(2) bond length. In the second Co site, Co(2) is bonded to one O(11), one O(6), two equivalent O(13), and two equivalent O(4) atoms to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(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 3-9°. The Co(2)-O(11) bond length is 1.95 Å. The Co(2)-O(6) bond length is 1.90 Å. There is one shorter (1.95 Å) and one longer (2.19 Å) Co(2)-O(13) bond length. There is one shorter (1.93 Å) and one longer (2.19 Å) Co(2)-O(4) bond length. In the third Co site, Co(3) is bonded to one O(12), one O(7), two equivalent O(14), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Co(3)-O(12) bond length is 1.93 Å. The Co(3)-O(7) bond length is 1.91 Å. There is one shorter (2.05 Å) and one longer (2.08 Å) Co(3)-O(14) bond length. There is one shorter (2.05 Å) and one longer (2.10 Å) Co(3)-O(8) bond length. In the fourth Co site, Co(4) is bonded to one O(13), one O(2), two equivalent O(6), and two equivalent O(9) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(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 4-8°. The Co(4)-O(13) bond length is 1.96 Å. The Co(4)-O(2) bond length is 1.93 Å. There is one shorter (2.03 Å) and one longer (2.06 Å) Co(4)-O(6) bond length. There is one shorter (2.08 Å) and one longer (2.11 Å) Co(4)-O(9) bond length. In the fifth Co site, Co(5) is bonded to one O(14), one O(3), two equivalent O(10), and two equivalent O(7) atoms to form distorted CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Co(5)-O(14) bond length is 1.93 Å. The Co(5)-O(3) bond length is 1.74 Å. There is one shorter (1.88 Å) and one longer (2.08 Å) Co(5)-O(10) bond length. There is one shorter (2.02 Å) and one longer (2.25 Å) Co(5)-O(7) bond length. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(14)Li3Co3 octahedra, a cornercorner with one O(16)Li5Mn octahedra, corners with two equivalent O(9)Li3Co3 octahedra, corners with two equivalent O(11)Li3Mn2Co octahedra, an edgeedge with one O(9)Li3Co3 octahedra, an edgeedge with one O(11)Li3Mn2Co octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(15)Li3Mn3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(5)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second O site, O(2) is bonded to one Li(8), two equivalent Li(2), one Co(4), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(15)Li3Mn3 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, corners with two equivalent O(10)Li4Co2 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(10)Li4Co2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(16)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(5), two equivalent Li(3), two equivalent Li(9), and one Co(5) atom to form OLi5Co octahedra that share a cornercorner with one O(14)Li3Co3 octahedra, a cornercorner with one O(9)Li3Co3 octahedra, corners with two equivalent O(11)Li3Mn2Co octahedra, corners with two equivalent O(16)Li5Mn octahedra, an edgeedge with one O(11)Li3Mn2Co octahedra, an edgeedge with one O(16)Li5Mn octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(10)Li4Co2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth O site, O(4) is bonded to one Li(6), two equivalent Li(4), one Mn(1), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(15)Li3Mn3 octahedra, a cornercorner with one O(10)Li4Co2 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, corners with two equivalent O(13)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(11)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(9), two equivalent Li(5), and two equivalent Mn(2) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(12)Li3Co3 octahedra, a cornercorner with one O(10)Li4Co2 octahedra, corners with two equivalent O(13)Li3Co3 octahedra, corners with two equivalent O(15)Li3Mn3 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with two equivalent O(16)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(6), one Co(2), and two equivalent Co(4) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li3Mn2Co octahedra, a cornercorner with one O(16)Li5Mn octahedra, corners with two equivalent O(14)Li3Co3 octahedra, corners with two equivalent O(9)Li3Co3 octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(9)Li3Co3 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(10)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Li(7), one Co(3), and two equivalent Co(5) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(12)Li3Co3 octahedra, a cornercorner with one O(13)Li3Co3 octahedra, corners with two equivalent O(15)Li3Mn3 octahedra, corners with two equivalent O(10)Li4Co2 octahedra, an edgeedge with one O(15)Li3Mn3 octahedra, an edgeedge with one O(10)Li4Co2 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(11)Li3Mn2Co octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the eighth O site, O(8) is bonded to one Li(7), two equivalent Li(8), one Co(1), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(9)Li3Co3 octahedra, a cornercorner with one O(11)Li3Mn2Co octahedra, corners with two equivalent O(14)Li3Co3 octahedra, corners with two equivalent O(16)Li5Mn octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(16)Li5Mn octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, and edges with two equivalent O(15)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the ninth O site, O(9) is bonded to one Li(5), two equivalent Li(1), one Co(1), and two equivalent Co(4) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(8)Li3Co3 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(5)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the tenth O site, O(10) is bonded to one Li(6), one Li(9), two equivalent Li(2), and two equivalent Co(5) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(10)Li4Co2 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with two equivalent O(16)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the eleventh O site, O(11) is bonded to one Li(7), two equivalent Li(3), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(8)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(11)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3Mn3 octahedra, and edges with two equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Li(4), one Co(3), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the thirteenth O site, O(13) is bonded to one Li(3), two equivalent Li(5), one Co(4), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(7)Li3Co3 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(11)Li3Mn2Co octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourteenth O site, O(14) is bonded to one Li(4), two equivalent Li(6), one Co(5), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(8)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(10)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fifteenth O site, O(15) is bonded to one Li(8), two equivalent Li(7), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(11)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(15)Li3Mn3 octahedra, and edges with two equivalent O(16)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the sixteenth O site, O(16) is bonded to one Li(2), two equivalent Li(8), two equivalent Li(9), and one Mn(2) atom to form OLi5Mn octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn3 octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(15)Li3Mn3 octahedra, edges with two equivalent O(10)Li4Co2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, and edges with two equivalent O(16)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-7°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.989 _cell_length_b 9.784 _cell_length_c 10.127 _cell_angle_alpha 77.376 _cell_angle_beta 89.031 _cell_angle_gamma 87.917 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 288.826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.001 0.752 0.873 1.0 Li Li1 1 0.498 0.502 0.489 1.0 Li Li2 1 0.007 0.249 0.128 1.0 Li Li3 1 0.498 0.000 0.747 1.0 Li Li4 1 0.491 0.496 0.005 1.0 Li Li5 1 0.002 0.251 0.624 1.0 Li Li6 1 0.509 0.005 0.256 1.0 Li Li7 1 0.990 0.740 0.374 1.0 Li Li8 1 0.013 0.503 0.258 1.0 Mn Mn9 1 0.991 0.001 0.997 1.0 Mn Mn10 1 0.491 0.741 0.130 1.0 Co Co11 1 0.499 0.750 0.625 1.0 Co Co12 1 0.509 0.252 0.874 1.0 Co Co13 1 0.001 0.001 0.499 1.0 Co Co14 1 0.006 0.500 0.749 1.0 Co Co15 1 0.504 0.259 0.371 1.0 O O16 1 0.452 0.875 0.947 1.0 O O17 1 0.011 0.623 0.573 1.0 O O18 1 0.501 0.358 0.206 1.0 O O19 1 0.968 0.131 0.819 1.0 O O20 1 0.002 0.639 0.072 1.0 O O21 1 0.516 0.376 0.701 1.0 O O22 1 0.968 0.123 0.323 1.0 O O23 1 0.506 0.875 0.448 1.0 O O24 1 0.496 0.628 0.802 1.0 O O25 1 0.033 0.362 0.434 1.0 O O26 1 0.532 0.126 0.052 1.0 O O27 1 0.987 0.879 0.677 1.0 O O28 1 0.046 0.376 0.929 1.0 O O29 1 0.492 0.129 0.545 1.0 O O30 1 0.978 0.863 0.174 1.0 O O31 1 0.502 0.634 0.301 1.0 [/CIF]

(K)2LiBiI6

Fm-3m

cubic

(K)2LiBiI6 crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a LiBiI6 framework. In the LiBiI6 framework, Li(1) is bonded to six equivalent I(1) atoms to form LiI6 octahedra that share corners with six equivalent Bi(1)I6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent I(1) atoms to form BiI6 octahedra that share corners with six equivalent Li(1)I6 octahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to one Li(1) and one Bi(1) atom.

(K)2LiBiI6 crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a LiBiI6 framework. In the LiBiI6 framework, Li(1) is bonded to six equivalent I(1) atoms to form LiI6 octahedra that share corners with six equivalent Bi(1)I6 octahedra. The corner-sharing octahedra are not tilted. All Li(1)-I(1) bond lengths are 2.96 Å. Bi(1) is bonded to six equivalent I(1) atoms to form BiI6 octahedra that share corners with six equivalent Li(1)I6 octahedra. The corner-sharing octahedra are not tilted. All Bi(1)-I(1) bond lengths are 3.07 Å. I(1) is bonded in a linear geometry to one Li(1) and one Bi(1) atom.

[CIF] data_K2LiBiI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.534 _cell_length_b 8.534 _cell_length_c 8.534 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2LiBiI6 _chemical_formula_sum 'K2 Li1 Bi1 I6' _cell_volume 439.478 _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 Li Li2 1 0.500 0.500 0.500 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 I I4 1 0.745 0.255 0.255 1.0 I I5 1 0.255 0.255 0.745 1.0 I I6 1 0.255 0.745 0.745 1.0 I I7 1 0.255 0.745 0.255 1.0 I I8 1 0.745 0.255 0.745 1.0 I I9 1 0.745 0.745 0.255 1.0 [/CIF]

Ga2TiO5

C2/c

monoclinic

Ga2TiO5 crystallizes in the monoclinic C2/c space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. Ga(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(2), and three equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1) and three equivalent Ga(1) atoms to form distorted OTiGa3 trigonal pyramids that share a cornercorner with one O(3)Ti2Ga2 trigonal pyramid, corners with three equivalent O(1)TiGa3 trigonal pyramids, edges with two equivalent O(3)Ti2Ga2 trigonal pyramids, and edges with two equivalent O(1)TiGa3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Ga(1) atoms. In the third O site, O(3) is bonded to two equivalent Ti(1) and two equivalent Ga(1) atoms to form distorted OTi2Ga2 trigonal pyramids that share corners with two equivalent O(3)Ti2Ga2 trigonal pyramids, corners with two equivalent O(1)TiGa3 trigonal pyramids, and edges with four equivalent O(1)TiGa3 trigonal pyramids.

Ga2TiO5 crystallizes in the monoclinic C2/c space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. Both Ti(1)-O(1) bond lengths are 1.98 Å. Both Ti(1)-O(2) bond lengths are 1.95 Å. Both Ti(1)-O(3) bond lengths are 2.02 Å. Ga(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(2), and three equivalent O(1) atoms. The Ga(1)-O(3) bond length is 2.12 Å. There is one shorter (1.88 Å) and one longer (1.93 Å) Ga(1)-O(2) bond length. There are a spread of Ga(1)-O(1) bond distances ranging from 2.00-2.29 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1) and three equivalent Ga(1) atoms to form distorted OTiGa3 trigonal pyramids that share a cornercorner with one O(3)Ti2Ga2 trigonal pyramid, corners with three equivalent O(1)TiGa3 trigonal pyramids, edges with two equivalent O(3)Ti2Ga2 trigonal pyramids, and edges with two equivalent O(1)TiGa3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Ga(1) atoms. In the third O site, O(3) is bonded to two equivalent Ti(1) and two equivalent Ga(1) atoms to form distorted OTi2Ga2 trigonal pyramids that share corners with two equivalent O(3)Ti2Ga2 trigonal pyramids, corners with two equivalent O(1)TiGa3 trigonal pyramids, and edges with four equivalent O(1)TiGa3 trigonal pyramids.

[CIF] data_TiGa2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.643 _cell_length_b 5.643 _cell_length_c 7.063 _cell_angle_alpha 71.656 _cell_angle_beta 71.656 _cell_angle_gamma 53.086 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGa2O5 _chemical_formula_sum 'Ti2 Ga4 O10' _cell_volume 168.338 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.000 0.000 0.500 1.0 Ti Ti1 1 0.000 0.000 0.000 1.0 Ga Ga2 1 0.361 0.367 0.726 1.0 Ga Ga3 1 0.367 0.361 0.226 1.0 Ga Ga4 1 0.633 0.639 0.774 1.0 Ga Ga5 1 0.639 0.633 0.274 1.0 O O6 1 0.250 0.581 0.949 1.0 O O7 1 0.581 0.250 0.449 1.0 O O8 1 0.968 0.662 0.650 1.0 O O9 1 0.338 0.032 0.850 1.0 O O10 1 0.662 0.968 0.150 1.0 O O11 1 0.032 0.338 0.350 1.0 O O12 1 0.419 0.750 0.551 1.0 O O13 1 0.804 0.196 0.750 1.0 O O14 1 0.750 0.419 0.051 1.0 O O15 1 0.196 0.804 0.250 1.0 [/CIF]

Np2N3

Ia-3

cubic

Np2N3 is Spinel-derived structured and crystallizes in the cubic Ia-3 space group. There are two inequivalent Np sites. In the first Np site, Np(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing NpN6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second Np site, Np(2) is bonded to six equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing NpN6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. N(1) is bonded to one Np(1) and three equivalent Np(2) atoms to form a mixture of corner and edge-sharing NNp4 tetrahedra.

Np2N3 is Spinel-derived structured and crystallizes in the cubic Ia-3 space group. There are two inequivalent Np sites. In the first Np site, Np(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing NpN6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Np(1)-N(1) bond lengths are 2.26 Å. In the second Np site, Np(2) is bonded to six equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing NpN6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are a spread of Np(2)-N(1) bond distances ranging from 2.26-2.35 Å. N(1) is bonded to one Np(1) and three equivalent Np(2) atoms to form a mixture of corner and edge-sharing NNp4 tetrahedra.

[CIF] data_Np2N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.254 _cell_length_b 9.254 _cell_length_c 9.254 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Np2N3 _chemical_formula_sum 'Np16 N24' _cell_volume 610.039 _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 Np Np0 1 0.500 0.000 0.500 1.0 Np Np1 1 0.500 0.500 0.000 1.0 Np Np2 1 0.000 0.500 0.500 1.0 Np Np3 1 0.000 0.000 0.000 1.0 Np Np4 1 0.777 0.250 0.027 1.0 Np Np5 1 0.723 0.750 0.473 1.0 Np Np6 1 0.250 0.027 0.777 1.0 Np Np7 1 0.750 0.473 0.723 1.0 Np Np8 1 0.027 0.777 0.250 1.0 Np Np9 1 0.473 0.723 0.750 1.0 Np Np10 1 0.223 0.750 0.973 1.0 Np Np11 1 0.277 0.250 0.527 1.0 Np Np12 1 0.750 0.973 0.223 1.0 Np Np13 1 0.250 0.527 0.277 1.0 Np Np14 1 0.973 0.223 0.750 1.0 Np Np15 1 0.527 0.277 0.250 1.0 N N16 1 0.500 0.232 0.468 1.0 N N17 1 0.236 0.268 0.769 1.0 N N18 1 1.000 0.467 0.731 1.0 N N19 1 0.264 0.033 0.032 1.0 N N20 1 0.232 0.468 0.500 1.0 N N21 1 0.268 0.769 0.236 1.0 N N22 1 0.467 0.731 1.000 1.0 N N23 1 0.033 0.032 0.264 1.0 N N24 1 0.468 0.500 0.232 1.0 N N25 1 0.769 0.236 0.268 1.0 N N26 1 0.731 1.000 0.467 1.0 N N27 1 0.032 0.264 0.033 1.0 N N28 1 0.500 0.768 0.532 1.0 N N29 1 0.764 0.732 0.231 1.0 N N30 1 0.000 0.533 0.269 1.0 N N31 1 0.736 0.967 0.968 1.0 N N32 1 0.768 0.532 0.500 1.0 N N33 1 0.732 0.231 0.764 1.0 N N34 1 0.533 0.269 0.000 1.0 N N35 1 0.967 0.968 0.736 1.0 N N36 1 0.532 0.500 0.768 1.0 N N37 1 0.231 0.764 0.732 1.0 N N38 1 0.269 0.000 0.533 1.0 N N39 1 0.968 0.736 0.967 1.0 [/CIF]

Sr4Zn11

I4_1/amd

tetragonal

Sr4Zn11 is Magnesium tetraboride-like structured and crystallizes in the tetragonal I4_1/amd space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent Zn(3) and six equivalent Zn(1) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 7-coordinate geometry to three equivalent Sr(1), one Zn(2), one Zn(3), and two equivalent Zn(1) atoms. In the second Zn site, Zn(2) is bonded in a 8-coordinate geometry to eight equivalent Zn(1) atoms. In the third Zn site, Zn(3) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Zn(1) atoms.

Sr4Zn11 is Magnesium tetraboride-like structured and crystallizes in the tetragonal I4_1/amd space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent Zn(3) and six equivalent Zn(1) atoms. Both Sr(1)-Zn(3) bond lengths are 3.43 Å. There are a spread of Sr(1)-Zn(1) bond distances ranging from 3.23-3.27 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 7-coordinate geometry to three equivalent Sr(1), one Zn(2), one Zn(3), and two equivalent Zn(1) atoms. The Zn(1)-Zn(2) bond length is 2.72 Å. The Zn(1)-Zn(3) bond length is 2.66 Å. There is one shorter (2.54 Å) and one longer (2.66 Å) Zn(1)-Zn(1) bond length. In the second Zn site, Zn(2) is bonded in a 8-coordinate geometry to eight equivalent Zn(1) atoms. In the third Zn site, Zn(3) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Zn(1) atoms.

[CIF] data_Sr4Zn11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 20.313 _cell_length_b 11.973 _cell_length_c 11.973 _cell_angle_alpha 43.980 _cell_angle_beta 31.975 _cell_angle_gamma 31.975 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4Zn11 _chemical_formula_sum 'Sr8 Zn22' _cell_volume 816.592 _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 0.457 0.280 0.720 1.0 Sr Sr1 1 0.457 0.720 0.280 1.0 Sr Sr2 1 0.428 0.780 0.780 1.0 Sr Sr3 1 0.793 0.780 0.220 1.0 Sr Sr4 1 0.793 0.220 0.780 1.0 Sr Sr5 1 0.987 0.220 0.220 1.0 Sr Sr6 1 0.822 0.720 0.720 1.0 Sr Sr7 1 0.263 0.280 0.280 1.0 Zn Zn8 1 0.291 0.909 0.626 1.0 Zn Zn9 1 0.827 0.091 0.374 1.0 Zn Zn10 1 0.167 0.874 0.409 1.0 Zn Zn11 1 0.959 0.874 0.591 1.0 Zn Zn12 1 0.959 0.591 0.874 1.0 Zn Zn13 1 0.451 0.126 0.591 1.0 Zn Zn14 1 0.423 0.126 0.409 1.0 Zn Zn15 1 0.423 0.409 0.126 1.0 Zn Zn16 1 0.083 0.091 0.626 1.0 Zn Zn17 1 0.083 0.626 0.091 1.0 Zn Zn18 1 0.799 0.909 0.374 1.0 Zn Zn19 1 0.799 0.374 0.909 1.0 Zn Zn20 1 0.291 0.626 0.909 1.0 Zn Zn21 1 0.827 0.374 0.091 1.0 Zn Zn22 1 0.451 0.591 0.126 1.0 Zn Zn23 1 0.167 0.409 0.874 1.0 Zn Zn24 1 0.000 0.000 0.000 1.0 Zn Zn25 1 0.250 0.500 0.500 1.0 Zn Zn26 1 0.125 0.750 0.250 1.0 Zn Zn27 1 0.125 0.250 0.750 1.0 Zn Zn28 1 0.625 0.250 0.250 1.0 Zn Zn29 1 0.125 0.750 0.750 1.0 [/CIF]

Re3S4Br

P2_1/c

monoclinic

Re3S4Br crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one S(1), one S(3), one S(4), and two equivalent S(2) atoms to form distorted ReS5 square pyramids that share a cornercorner with one Re(2)S4Br square pyramid, a cornercorner with one Re(3)S4Br square pyramid, an edgeedge with one Re(1)S5 square pyramid, edges with two equivalent Re(2)S4Br square pyramids, and edges with two equivalent Re(3)S4Br square pyramids. In the second Re site, Re(2) is bonded to one S(1), one S(2), one S(3), one S(4), and one Br(1) atom to form ReS4Br square pyramids that share a cornercorner with one Re(3)S4Br square pyramid, a cornercorner with one Re(1)S5 square pyramid, edges with two equivalent Re(3)S4Br square pyramids, and edges with two equivalent Re(1)S5 square pyramids. In the third Re site, Re(3) is bonded to one S(1), one S(2), one S(3), one S(4), and one Br(1) atom to form distorted ReS4Br square pyramids that share a cornercorner with one Re(2)S4Br square pyramid, a cornercorner with one Re(1)S5 square pyramid, edges with two equivalent Re(2)S4Br square pyramids, and edges with two equivalent Re(1)S5 square pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Re(2), one Re(3), and two equivalent Re(1) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. Br(1) is bonded in a bent 120 degrees geometry to one Re(2) and one Re(3) atom.

Re3S4Br crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one S(1), one S(3), one S(4), and two equivalent S(2) atoms to form distorted ReS5 square pyramids that share a cornercorner with one Re(2)S4Br square pyramid, a cornercorner with one Re(3)S4Br square pyramid, an edgeedge with one Re(1)S5 square pyramid, edges with two equivalent Re(2)S4Br square pyramids, and edges with two equivalent Re(3)S4Br square pyramids. The Re(1)-S(1) bond length is 2.40 Å. The Re(1)-S(3) bond length is 2.40 Å. The Re(1)-S(4) bond length is 2.39 Å. There is one shorter (2.50 Å) and one longer (2.52 Å) Re(1)-S(2) bond length. In the second Re site, Re(2) is bonded to one S(1), one S(2), one S(3), one S(4), and one Br(1) atom to form ReS4Br square pyramids that share a cornercorner with one Re(3)S4Br square pyramid, a cornercorner with one Re(1)S5 square pyramid, edges with two equivalent Re(3)S4Br square pyramids, and edges with two equivalent Re(1)S5 square pyramids. The Re(2)-S(1) bond length is 2.38 Å. The Re(2)-S(2) bond length is 2.42 Å. The Re(2)-S(3) bond length is 2.40 Å. The Re(2)-S(4) bond length is 2.41 Å. The Re(2)-Br(1) bond length is 2.62 Å. In the third Re site, Re(3) is bonded to one S(1), one S(2), one S(3), one S(4), and one Br(1) atom to form distorted ReS4Br square pyramids that share a cornercorner with one Re(2)S4Br square pyramid, a cornercorner with one Re(1)S5 square pyramid, edges with two equivalent Re(2)S4Br square pyramids, and edges with two equivalent Re(1)S5 square pyramids. The Re(3)-S(1) bond length is 2.41 Å. The Re(3)-S(2) bond length is 2.42 Å. The Re(3)-S(3) bond length is 2.39 Å. The Re(3)-S(4) bond length is 2.41 Å. The Re(3)-Br(1) bond length is 2.63 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Re(2), one Re(3), and two equivalent Re(1) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. Br(1) is bonded in a bent 120 degrees geometry to one Re(2) and one Re(3) atom.

[CIF] data_Re3S4Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.597 _cell_length_b 6.417 _cell_length_c 11.243 _cell_angle_alpha 66.255 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3S4Br _chemical_formula_sum 'Re12 S16 Br4' _cell_volume 765.905 _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 0.523 0.308 0.438 1.0 Re Re1 1 0.437 0.034 0.343 1.0 Re Re2 1 0.355 0.035 0.557 1.0 Re Re3 1 0.477 0.692 0.562 1.0 Re Re4 1 0.023 0.692 0.062 1.0 Re Re5 1 0.977 0.308 0.938 1.0 Re Re6 1 0.563 0.966 0.657 1.0 Re Re7 1 0.063 0.034 0.843 1.0 Re Re8 1 0.645 0.965 0.443 1.0 Re Re9 1 0.937 0.966 0.157 1.0 Re Re10 1 0.855 0.965 0.943 1.0 Re Re11 1 0.145 0.035 0.057 1.0 S S12 1 0.669 0.652 0.651 1.0 S S13 1 0.559 0.727 0.347 1.0 S S14 1 0.941 0.727 0.847 1.0 S S15 1 0.288 0.777 0.467 1.0 S S16 1 0.788 0.223 0.033 1.0 S S17 1 0.904 0.285 0.745 1.0 S S18 1 0.096 0.715 0.255 1.0 S S19 1 0.712 0.223 0.533 1.0 S S20 1 0.059 0.273 0.153 1.0 S S21 1 0.441 0.273 0.653 1.0 S S22 1 0.404 0.715 0.755 1.0 S S23 1 0.331 0.348 0.349 1.0 S S24 1 0.169 0.348 0.849 1.0 S S25 1 0.596 0.285 0.245 1.0 S S26 1 0.831 0.652 0.151 1.0 S S27 1 0.212 0.777 0.967 1.0 Br Br28 1 0.640 0.900 0.889 1.0 Br Br29 1 0.860 0.900 0.389 1.0 Br Br30 1 0.360 0.100 0.111 1.0 Br Br31 1 0.140 0.100 0.611 1.0 [/CIF]

Na3FeO3

P2_1/c

monoclinic

Na3FeO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent Fe(1)O4 tetrahedra and edges with two equivalent Na(2)O4 trigonal pyramids. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with four equivalent Na(2)O4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(3), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing ONa5Fe octahedra. The corner-sharing octahedral tilt angles are 36°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Fe(1) atom.

Na3FeO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Na(1)-O(3) bond length is 2.51 Å. There is one shorter (2.39 Å) and one longer (2.55 Å) Na(1)-O(1) bond length. There is one shorter (2.29 Å) and one longer (2.30 Å) Na(1)-O(2) bond length. In the second Na site, Na(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent Fe(1)O4 tetrahedra and edges with two equivalent Na(2)O4 trigonal pyramids. There is one shorter (2.29 Å) and one longer (2.32 Å) Na(2)-O(2) bond length. There is one shorter (2.28 Å) and one longer (2.33 Å) Na(2)-O(3) bond length. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. The Na(3)-O(2) bond length is 2.38 Å. There is one shorter (2.37 Å) and one longer (2.67 Å) Na(3)-O(1) bond length. There is one shorter (2.33 Å) and one longer (2.49 Å) Na(3)-O(3) bond length. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with four equivalent Na(2)O4 trigonal pyramids. The Fe(1)-O(2) bond length is 1.85 Å. The Fe(1)-O(3) bond length is 1.85 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Fe(1)-O(1) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(3), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing ONa5Fe octahedra. The corner-sharing octahedral tilt angles are 36°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Fe(1) atom.

[CIF] data_Na3FeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.527 _cell_length_b 5.723 _cell_length_c 5.778 _cell_angle_alpha 65.161 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3FeO3 _chemical_formula_sum 'Na12 Fe4 O12' _cell_volume 375.904 _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 0.222 0.857 0.696 1.0 Na Na1 1 0.722 0.643 0.804 1.0 Na Na2 1 0.778 0.143 0.304 1.0 Na Na3 1 0.278 0.357 0.196 1.0 Na Na4 1 0.985 0.742 0.719 1.0 Na Na5 1 0.485 0.758 0.781 1.0 Na Na6 1 0.403 0.291 0.641 1.0 Na Na7 1 0.903 0.209 0.859 1.0 Na Na8 1 0.597 0.709 0.359 1.0 Na Na9 1 0.097 0.791 0.141 1.0 Na Na10 1 0.015 0.258 0.281 1.0 Na Na11 1 0.515 0.242 0.219 1.0 Fe Fe12 1 0.164 0.324 0.758 1.0 Fe Fe13 1 0.664 0.176 0.742 1.0 Fe Fe14 1 0.836 0.676 0.242 1.0 Fe Fe15 1 0.336 0.824 0.258 1.0 O O16 1 0.228 0.576 0.452 1.0 O O17 1 0.728 0.924 0.048 1.0 O O18 1 0.772 0.424 0.548 1.0 O O19 1 0.272 0.076 0.952 1.0 O O20 1 0.873 0.503 0.046 1.0 O O21 1 0.373 0.997 0.454 1.0 O O22 1 0.062 0.120 0.700 1.0 O O23 1 0.562 0.380 0.800 1.0 O O24 1 0.938 0.880 0.300 1.0 O O25 1 0.438 0.620 0.200 1.0 O O26 1 0.127 0.497 0.954 1.0 O O27 1 0.627 0.003 0.546 1.0 [/CIF]

CF3IF4

P2_1/c

monoclinic

CF3IF4 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trifluoromethane molecules and four IF4 clusters. In each IF4 cluster, I(1) is bonded in a distorted rectangular see-saw-like geometry to one F(4), one F(5), one F(6), and one F(7) atom. There are four inequivalent F sites. In the first F site, F(7) is bonded in a single-bond geometry to one I(1) atom. In the second F site, F(4) is bonded in a single-bond geometry to one I(1) atom. In the third F site, F(5) is bonded in a single-bond geometry to one I(1) atom. In the fourth F site, F(6) is bonded in a single-bond geometry to one I(1) atom.

CF3IF4 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trifluoromethane molecules and four IF4 clusters. In each IF4 cluster, I(1) is bonded in a distorted rectangular see-saw-like geometry to one F(4), one F(5), one F(6), and one F(7) atom. The I(1)-F(4) bond length is 1.97 Å. The I(1)-F(5) bond length is 1.96 Å. The I(1)-F(6) bond length is 1.95 Å. The I(1)-F(7) bond length is 1.96 Å. There are four inequivalent F sites. In the first F site, F(7) is bonded in a single-bond geometry to one I(1) atom. In the second F site, F(4) is bonded in a single-bond geometry to one I(1) atom. In the third F site, F(5) is bonded in a single-bond geometry to one I(1) atom. In the fourth F site, F(6) is bonded in a single-bond geometry to one I(1) atom.

[CIF] data_CIF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.635 _cell_length_b 7.782 _cell_length_c 8.800 _cell_angle_alpha 79.905 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CIF7 _chemical_formula_sum 'C4 I4 F28' _cell_volume 582.183 _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 C C0 1 0.425 0.670 0.718 1.0 C C1 1 0.925 0.330 0.782 1.0 C C2 1 0.575 0.330 0.282 1.0 C C3 1 0.075 0.670 0.218 1.0 I I4 1 0.597 0.850 0.812 1.0 I I5 1 0.097 0.150 0.688 1.0 I I6 1 0.403 0.150 0.188 1.0 I I7 1 0.903 0.850 0.312 1.0 F F8 1 0.070 0.705 0.065 1.0 F F9 1 0.570 0.295 0.435 1.0 F F10 1 0.930 0.295 0.935 1.0 F F11 1 0.430 0.705 0.565 1.0 F F12 1 0.035 0.505 0.271 1.0 F F13 1 0.535 0.495 0.229 1.0 F F14 1 0.965 0.495 0.729 1.0 F F15 1 0.465 0.505 0.771 1.0 F F16 1 0.215 0.704 0.269 1.0 F F17 1 0.715 0.296 0.231 1.0 F F18 1 0.785 0.296 0.731 1.0 F F19 1 0.285 0.704 0.769 1.0 F F20 1 0.046 0.028 0.207 1.0 F F21 1 0.546 0.972 0.293 1.0 F F22 1 0.954 0.972 0.793 1.0 F F23 1 0.454 0.028 0.707 1.0 F F24 1 0.041 0.810 0.492 1.0 F F25 1 0.541 0.190 0.008 1.0 F F26 1 0.959 0.190 0.508 1.0 F F27 1 0.459 0.810 0.992 1.0 F F28 1 0.793 0.634 0.392 1.0 F F29 1 0.293 0.366 0.108 1.0 F F30 1 0.207 0.366 0.608 1.0 F F31 1 0.707 0.634 0.892 1.0 F F32 1 0.799 0.856 0.114 1.0 F F33 1 0.299 0.144 0.386 1.0 F F34 1 0.201 0.144 0.886 1.0 F F35 1 0.701 0.856 0.614 1.0 [/CIF]

BaSi4O9

P-6c2

hexagonal

BaSi4O9 crystallizes in the hexagonal P-6c2 space group. Ba(1) is bonded in a 12-coordinate geometry to six equivalent O(1) and six equivalent O(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Si(2)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the second Si site, Si(2) is bonded to six equivalent O(1) atoms to form corner-sharing SiO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms.

BaSi4O9 crystallizes in the hexagonal P-6c2 space group. Ba(1) is bonded in a 12-coordinate geometry to six equivalent O(1) and six equivalent O(2) atoms. All Ba(1)-O(1) bond lengths are 2.80 Å. All Ba(1)-O(2) bond lengths are 3.32 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Si(2)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. Both Si(1)-O(1) bond lengths are 1.62 Å. There is one shorter (1.66 Å) and one longer (1.67 Å) Si(1)-O(2) bond length. In the second Si site, Si(2) is bonded to six equivalent O(1) atoms to form corner-sharing SiO6 octahedra. All Si(2)-O(1) bond lengths are 1.80 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms.

[CIF] data_BaSi4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.579 _cell_length_b 6.579 _cell_length_c 9.470 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSi4O9 _chemical_formula_sum 'Ba2 Si8 O18' _cell_volume 355.021 _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 0.667 0.333 0.500 1.0 Ba Ba1 1 0.667 0.333 0.000 1.0 Si Si2 1 0.089 0.789 0.750 1.0 Si Si3 1 0.211 0.300 0.750 1.0 Si Si4 1 0.700 0.911 0.750 1.0 Si Si5 1 0.700 0.789 0.250 1.0 Si Si6 1 0.211 0.911 0.250 1.0 Si Si7 1 0.089 0.300 0.250 1.0 Si Si8 1 0.333 0.667 0.500 1.0 Si Si9 1 0.333 0.667 0.000 1.0 O O10 1 0.557 0.894 0.607 1.0 O O11 1 0.106 0.443 0.393 1.0 O O12 1 0.106 0.663 0.607 1.0 O O13 1 0.337 0.443 0.607 1.0 O O14 1 0.106 0.663 0.893 1.0 O O15 1 0.337 0.443 0.893 1.0 O O16 1 0.557 0.894 0.893 1.0 O O17 1 0.337 0.894 0.107 1.0 O O18 1 0.557 0.663 0.107 1.0 O O19 1 0.557 0.663 0.393 1.0 O O20 1 0.923 0.736 0.250 1.0 O O21 1 0.813 0.077 0.250 1.0 O O22 1 0.264 0.187 0.250 1.0 O O23 1 0.264 0.077 0.750 1.0 O O24 1 0.813 0.736 0.750 1.0 O O25 1 0.923 0.187 0.750 1.0 O O26 1 0.106 0.443 0.107 1.0 O O27 1 0.337 0.894 0.393 1.0 [/CIF]

Li3AlB2O6

P-1

triclinic

Li3AlB2O6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share an edgeedge with one Al(1)O4 tetrahedra. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(2) atoms. Al(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form AlO4 tetrahedra that share an edgeedge with one Li(2)O4 tetrahedra. 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(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(3), and one B(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Al(1), and one B(2) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Al(1), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi2AlB trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi3B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(1), and one B(1) atom.

Li3AlB2O6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(6) atom. The Li(1)-O(3) bond length is 1.96 Å. The Li(1)-O(5) bond length is 1.97 Å. The Li(1)-O(6) bond length is 1.97 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share an edgeedge with one Al(1)O4 tetrahedra. The Li(2)-O(1) bond length is 2.21 Å. The Li(2)-O(2) bond length is 1.87 Å. The Li(2)-O(4) bond length is 2.05 Å. The Li(2)-O(5) bond length is 1.88 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(2) atoms. The Li(3)-O(4) bond length is 2.10 Å. The Li(3)-O(5) bond length is 2.02 Å. There is one shorter (1.94 Å) and one longer (2.16 Å) Li(3)-O(2) bond length. Al(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form AlO4 tetrahedra that share an edgeedge with one Li(2)O4 tetrahedra. The Al(1)-O(1) bond length is 1.78 Å. The Al(1)-O(3) bond length is 1.77 Å. The Al(1)-O(4) bond length is 1.78 Å. The Al(1)-O(6) bond length is 1.76 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(6) atom. The B(1)-O(1) bond length is 1.41 Å. The B(1)-O(2) bond length is 1.36 Å. The B(1)-O(6) bond length is 1.41 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. The B(2)-O(3) bond length is 1.39 Å. The B(2)-O(4) bond length is 1.42 Å. The B(2)-O(5) bond length is 1.36 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(3), and one B(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Al(1), and one B(2) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Al(1), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi2AlB trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi3B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(1), and one B(1) atom.

[CIF] data_Li3Al(BO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.254 _cell_length_b 6.819 _cell_length_c 8.140 _cell_angle_alpha 108.322 _cell_angle_beta 92.438 _cell_angle_gamma 89.363 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Al(BO3)2 _chemical_formula_sum 'Li6 Al2 B4 O12' _cell_volume 276.626 _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 0.969 0.713 0.218 1.0 Li Li1 1 0.248 0.387 0.254 1.0 Li Li2 1 0.308 0.593 0.615 1.0 Li Li3 1 0.031 0.287 0.782 1.0 Li Li4 1 0.692 0.407 0.385 1.0 Li Li5 1 0.752 0.613 0.746 1.0 Al Al6 1 0.423 0.004 0.229 1.0 Al Al7 1 0.577 0.996 0.771 1.0 B B8 1 0.586 0.774 0.431 1.0 B B9 1 0.414 0.226 0.569 1.0 B B10 1 0.761 0.263 0.082 1.0 B B11 1 0.239 0.737 0.918 1.0 O O12 1 0.270 0.175 0.411 1.0 O O13 1 0.605 0.367 0.602 1.0 O O14 1 0.395 0.633 0.398 1.0 O O15 1 0.730 0.825 0.589 1.0 O O16 1 0.806 0.165 0.909 1.0 O O17 1 0.546 0.198 0.152 1.0 O O18 1 0.906 0.419 0.189 1.0 O O19 1 0.094 0.581 0.811 1.0 O O20 1 0.658 0.867 0.308 1.0 O O21 1 0.342 0.133 0.692 1.0 O O22 1 0.194 0.835 0.091 1.0 O O23 1 0.454 0.802 0.848 1.0 [/CIF]

KV(CuSe2)2

Ama2

orthorhombic

KV(CuSe2)2 crystallizes in the orthorhombic Ama2 space group. K(1) is bonded in a 9-coordinate geometry to one Se(2), four equivalent Se(1), and four equivalent Se(3) atoms. V(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form VSe4 tetrahedra that share edges with two equivalent Cu(1)Se4 tetrahedra and edges with two equivalent Cu(2)Se4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and edges with two equivalent V(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and edges with two equivalent V(1)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent K(1), one V(1), one Cu(1), and one Cu(2) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one K(1), one V(1), one Cu(2), and two equivalent Cu(1) atoms. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to four equivalent K(1), one V(1), and one Cu(2) atom.

KV(CuSe2)2 crystallizes in the orthorhombic Ama2 space group. K(1) is bonded in a 9-coordinate geometry to one Se(2), four equivalent Se(1), and four equivalent Se(3) atoms. The K(1)-Se(2) bond length is 3.56 Å. There are two shorter (3.57 Å) and two longer (3.81 Å) K(1)-Se(1) bond lengths. There are a spread of K(1)-Se(3) bond distances ranging from 3.43-3.88 Å. V(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form VSe4 tetrahedra that share edges with two equivalent Cu(1)Se4 tetrahedra and edges with two equivalent Cu(2)Se4 tetrahedra. The V(1)-Se(2) bond length is 2.38 Å. The V(1)-Se(3) bond length is 2.31 Å. Both V(1)-Se(1) bond lengths are 2.34 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and edges with two equivalent V(1)Se4 tetrahedra. Both Cu(1)-Se(1) bond lengths are 2.41 Å. Both Cu(1)-Se(2) bond lengths are 2.42 Å. In the second Cu site, Cu(2) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and edges with two equivalent V(1)Se4 tetrahedra. The Cu(2)-Se(2) bond length is 2.42 Å. The Cu(2)-Se(3) bond length is 2.41 Å. Both Cu(2)-Se(1) bond lengths are 2.42 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent K(1), one V(1), one Cu(1), and one Cu(2) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one K(1), one V(1), one Cu(2), and two equivalent Cu(1) atoms. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to four equivalent K(1), one V(1), and one Cu(2) atom.

[CIF] data_KV(CuSe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.803 _cell_length_b 9.803 _cell_length_c 7.709 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 146.744 _symmetry_Int_Tables_number 1 _chemical_formula_structural KV(CuSe2)2 _chemical_formula_sum 'K2 V2 Cu4 Se8' _cell_volume 406.233 _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 0.170 0.800 0.750 1.0 K K1 1 0.800 0.170 0.250 1.0 V V2 1 0.642 0.858 0.750 1.0 V V3 1 0.858 0.642 0.250 1.0 Cu Cu4 1 0.734 0.734 0.500 1.0 Cu Cu5 1 0.734 0.734 0.000 1.0 Cu Cu6 1 0.359 0.142 0.250 1.0 Cu Cu7 1 0.142 0.359 0.750 1.0 Se Se8 1 0.622 0.402 0.001 1.0 Se Se9 1 0.402 0.622 0.501 1.0 Se Se10 1 0.990 0.999 0.750 1.0 Se Se11 1 0.402 0.622 0.999 1.0 Se Se12 1 0.192 0.774 0.250 1.0 Se Se13 1 0.774 0.192 0.750 1.0 Se Se14 1 0.999 0.990 0.250 1.0 Se Se15 1 0.622 0.402 0.499 1.0 [/CIF]

K3Co(CN)6

P2_1/c

monoclinic

K3Co(CN)6 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one N(1), one N(3), and two equivalent N(2) atoms. In the second K site, K(2) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Co(1) is bonded in an octahedral geometry to two equivalent C(1), two equivalent C(2), and two equivalent C(3) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Co(1) and one N(2) atom. In the second C site, C(2) is bonded in a linear geometry to one Co(1) and one N(1) atom. In the third C site, C(3) is bonded in a linear geometry to one Co(1) and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 1-coordinate geometry to one K(1), one K(2), and one C(2) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one C(1) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one C(3) atom.

K3Co(CN)6 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one N(1), one N(3), and two equivalent N(2) atoms. The K(1)-N(1) bond length is 2.89 Å. The K(1)-N(3) bond length is 2.89 Å. There is one shorter (2.91 Å) and one longer (2.99 Å) K(1)-N(2) bond length. In the second K site, K(2) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Both K(2)-N(1) bond lengths are 2.98 Å. Both K(2)-N(2) bond lengths are 2.86 Å. Both K(2)-N(3) bond lengths are 2.96 Å. Co(1) is bonded in an octahedral geometry to two equivalent C(1), two equivalent C(2), and two equivalent C(3) atoms. Both Co(1)-C(1) bond lengths are 1.87 Å. Both Co(1)-C(2) bond lengths are 1.88 Å. Both Co(1)-C(3) bond lengths are 1.88 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Co(1) and one N(2) atom. The C(1)-N(2) bond length is 1.18 Å. In the second C site, C(2) is bonded in a linear geometry to one Co(1) and one N(1) atom. The C(2)-N(1) bond length is 1.18 Å. In the third C site, C(3) is bonded in a linear geometry to one Co(1) and one N(3) atom. The C(3)-N(3) bond length is 1.18 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 1-coordinate geometry to one K(1), one K(2), and one C(2) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one C(1) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one C(3) atom.

[CIF] data_K3Co(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.488 _cell_length_b 7.148 _cell_length_c 8.434 _cell_angle_alpha 72.605 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Co(CN)6 _chemical_formula_sum 'K6 Co2 C12 N12' _cell_volume 603.349 _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 0.220 0.502 0.875 1.0 K K1 1 0.720 0.498 0.625 1.0 K K2 1 0.500 0.000 0.500 1.0 K K3 1 0.000 0.000 0.000 1.0 K K4 1 0.280 0.502 0.375 1.0 K K5 1 0.780 0.498 0.125 1.0 Co Co6 1 0.500 0.000 0.000 1.0 Co Co7 1 0.000 0.000 0.500 1.0 C C8 1 0.661 0.119 0.974 1.0 C C9 1 0.839 0.119 0.474 1.0 C C10 1 0.339 0.881 0.026 1.0 C C11 1 0.161 0.881 0.526 1.0 C C12 1 0.944 0.824 0.388 1.0 C C13 1 0.444 0.176 0.112 1.0 C C14 1 0.056 0.176 0.612 1.0 C C15 1 0.556 0.824 0.888 1.0 C C16 1 0.450 0.179 0.797 1.0 C C17 1 0.950 0.821 0.703 1.0 C C18 1 0.550 0.821 0.203 1.0 C C19 1 0.050 0.179 0.297 1.0 N N20 1 0.592 0.716 0.816 1.0 N N21 1 0.092 0.284 0.684 1.0 N N22 1 0.408 0.284 0.184 1.0 N N23 1 0.908 0.716 0.316 1.0 N N24 1 0.740 0.199 0.455 1.0 N N25 1 0.760 0.199 0.955 1.0 N N26 1 0.260 0.801 0.545 1.0 N N27 1 0.240 0.801 0.045 1.0 N N28 1 0.422 0.291 0.669 1.0 N N29 1 0.922 0.709 0.831 1.0 N N30 1 0.578 0.709 0.331 1.0 N N31 1 0.078 0.291 0.169 1.0 [/CIF]

Li3MgNi3O8

P1

triclinic

Li3MgNi3O8 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form MgO6 octahedra that share corners with two 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 Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are three inequivalent Ni sites. In the first Ni site, Ni(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 NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent 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(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mg(1), one Ni(1), and one Ni(3) atom to form OLi3MgNi2 octahedra that share corners with two equivalent O(2)Li3MgNi2 octahedra, corners with four equivalent O(5)Li2Ni3 square pyramids, edges with two equivalent O(2)Li3MgNi2 octahedra, edges with two equivalent O(3)Li2MgNi2 square pyramids, edges with two equivalent O(4)Li2MgNi2 square pyramids, edges with two equivalent O(7)Li2MgNi2 square pyramids, edges with two equivalent O(8)Li2MgNi2 square pyramids, and edges with two equivalent O(6)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mg(1), one Ni(1), and one Ni(3) atom to form OLi3MgNi2 octahedra that share corners with two equivalent O(1)Li3MgNi2 octahedra, corners with four equivalent O(6)Li2Ni3 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(3)Li2MgNi2 square pyramids, edges with two equivalent O(4)Li2MgNi2 square pyramids, edges with two equivalent O(7)Li2MgNi2 square pyramids, edges with two equivalent O(8)Li2MgNi2 square pyramids, and edges with two equivalent O(5)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mg(1), one Ni(1), and one Ni(2) atom to form OLi2MgNi2 square pyramids that share a cornercorner with one O(7)Li2MgNi2 square pyramid, a cornercorner with one O(5)Li2Ni3 square pyramid, a cornercorner with one O(6)Li2Ni3 square pyramid, corners with three equivalent O(4)Li2MgNi2 square pyramids, corners with three equivalent O(8)Li2MgNi2 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(2)Li3MgNi2 octahedra, an edgeedge with one O(4)Li2MgNi2 square pyramid, an edgeedge with one O(7)Li2MgNi2 square pyramid, an edgeedge with one O(5)Li2Ni3 square pyramid, and an edgeedge with one O(6)Li2Ni3 square pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mg(1), one Ni(1), and one Ni(2) atom to form OLi2MgNi2 square pyramids that share a cornercorner with one O(8)Li2MgNi2 square pyramid, a cornercorner with one O(5)Li2Ni3 square pyramid, a cornercorner with one O(6)Li2Ni3 square pyramid, corners with three equivalent O(3)Li2MgNi2 square pyramids, corners with three equivalent O(7)Li2MgNi2 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(2)Li3MgNi2 octahedra, an edgeedge with one O(3)Li2MgNi2 square pyramid, an edgeedge with one O(8)Li2MgNi2 square pyramid, an edgeedge with one O(5)Li2Ni3 square pyramid, and an edgeedge with one O(6)Li2Ni3 square pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share corners with four equivalent O(1)Li3MgNi2 octahedra, a cornercorner with one O(3)Li2MgNi2 square pyramid, a cornercorner with one O(4)Li2MgNi2 square pyramid, a cornercorner with one O(7)Li2MgNi2 square pyramid, a cornercorner with one O(8)Li2MgNi2 square pyramid, a cornercorner with one O(6)Li2Ni3 square pyramid, edges with two equivalent O(2)Li3MgNi2 octahedra, an edgeedge with one O(3)Li2MgNi2 square pyramid, an edgeedge with one O(4)Li2MgNi2 square pyramid, an edgeedge with one O(7)Li2MgNi2 square pyramid, an edgeedge with one O(8)Li2MgNi2 square pyramid, and edges with two equivalent O(6)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 5-7°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share corners with four equivalent O(2)Li3MgNi2 octahedra, a cornercorner with one O(3)Li2MgNi2 square pyramid, a cornercorner with one O(4)Li2MgNi2 square pyramid, a cornercorner with one O(7)Li2MgNi2 square pyramid, a cornercorner with one O(8)Li2MgNi2 square pyramid, a cornercorner with one O(5)Li2Ni3 square pyramid, edges with two equivalent O(1)Li3MgNi2 octahedra, an edgeedge with one O(3)Li2MgNi2 square pyramid, an edgeedge with one O(4)Li2MgNi2 square pyramid, an edgeedge with one O(7)Li2MgNi2 square pyramid, an edgeedge with one O(8)Li2MgNi2 square pyramid, and edges with two equivalent O(5)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 5-9°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Mg(1), one Ni(2), and one Ni(3) atom to form OLi2MgNi2 square pyramids that share a cornercorner with one O(3)Li2MgNi2 square pyramid, a cornercorner with one O(5)Li2Ni3 square pyramid, a cornercorner with one O(6)Li2Ni3 square pyramid, corners with three equivalent O(4)Li2MgNi2 square pyramids, corners with three equivalent O(8)Li2MgNi2 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(2)Li3MgNi2 octahedra, an edgeedge with one O(3)Li2MgNi2 square pyramid, an edgeedge with one O(8)Li2MgNi2 square pyramid, an edgeedge with one O(5)Li2Ni3 square pyramid, and an edgeedge with one O(6)Li2Ni3 square pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Mg(1), one Ni(2), and one Ni(3) atom to form OLi2MgNi2 square pyramids that share a cornercorner with one O(4)Li2MgNi2 square pyramid, a cornercorner with one O(5)Li2Ni3 square pyramid, a cornercorner with one O(6)Li2Ni3 square pyramid, corners with three equivalent O(3)Li2MgNi2 square pyramids, corners with three equivalent O(7)Li2MgNi2 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(2)Li3MgNi2 octahedra, an edgeedge with one O(4)Li2MgNi2 square pyramid, an edgeedge with one O(7)Li2MgNi2 square pyramid, an edgeedge with one O(5)Li2Ni3 square pyramid, and an edgeedge with one O(6)Li2Ni3 square pyramid.

Li3MgNi3O8 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bond length is 2.11 Å. The Li(1)-O(4) bond length is 2.15 Å. The Li(1)-O(7) bond length is 2.36 Å. The Li(1)-O(8) bond length is 2.19 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. The Li(2)-O(1) bond length is 2.18 Å. The Li(2)-O(2) bond length is 2.07 Å. The Li(2)-O(3) bond length is 2.12 Å. The Li(2)-O(4) bond length is 2.12 Å. The Li(2)-O(5) bond length is 2.08 Å. The Li(2)-O(6) bond length is 2.05 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Li(3)-O(1) bond length is 2.41 Å. The Li(3)-O(2) bond length is 2.25 Å. The Li(3)-O(5) bond length is 2.09 Å. The Li(3)-O(6) bond length is 2.04 Å. The Li(3)-O(7) bond length is 2.13 Å. The Li(3)-O(8) bond length is 2.09 Å. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form MgO6 octahedra that share corners with two 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 Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. The Mg(1)-O(1) bond length is 2.04 Å. The Mg(1)-O(2) bond length is 2.03 Å. The Mg(1)-O(3) bond length is 2.00 Å. The Mg(1)-O(4) bond length is 2.00 Å. The Mg(1)-O(7) bond length is 1.98 Å. The Mg(1)-O(8) bond length is 2.00 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(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 NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Ni(1)-O(1) bond length is 1.89 Å. The Ni(1)-O(2) bond length is 1.88 Å. The Ni(1)-O(3) bond length is 1.87 Å. The Ni(1)-O(4) bond length is 1.87 Å. The Ni(1)-O(5) bond length is 1.91 Å. The Ni(1)-O(6) bond length is 1.90 Å. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. The Ni(2)-O(3) bond length is 1.88 Å. The Ni(2)-O(4) bond length is 1.89 Å. The Ni(2)-O(5) bond length is 1.87 Å. The Ni(2)-O(6) bond length is 1.84 Å. The Ni(2)-O(7) bond length is 1.89 Å. The Ni(2)-O(8) bond length is 1.89 Å. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent 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(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. The Ni(3)-O(1) bond length is 1.92 Å. The Ni(3)-O(2) bond length is 2.10 Å. The Ni(3)-O(5) bond length is 1.91 Å. The Ni(3)-O(6) bond length is 2.08 Å. The Ni(3)-O(7) bond length is 1.88 Å. The Ni(3)-O(8) bond length is 1.88 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mg(1), one Ni(1), and one Ni(3) atom to form OLi3MgNi2 octahedra that share corners with two equivalent O(2)Li3MgNi2 octahedra, corners with four equivalent O(5)Li2Ni3 square pyramids, edges with two equivalent O(2)Li3MgNi2 octahedra, edges with two equivalent O(3)Li2MgNi2 square pyramids, edges with two equivalent O(4)Li2MgNi2 square pyramids, edges with two equivalent O(7)Li2MgNi2 square pyramids, edges with two equivalent O(8)Li2MgNi2 square pyramids, and edges with two equivalent O(6)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mg(1), one Ni(1), and one Ni(3) atom to form OLi3MgNi2 octahedra that share corners with two equivalent O(1)Li3MgNi2 octahedra, corners with four equivalent O(6)Li2Ni3 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(3)Li2MgNi2 square pyramids, edges with two equivalent O(4)Li2MgNi2 square pyramids, edges with two equivalent O(7)Li2MgNi2 square pyramids, edges with two equivalent O(8)Li2MgNi2 square pyramids, and edges with two equivalent O(5)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mg(1), one Ni(1), and one Ni(2) atom to form OLi2MgNi2 square pyramids that share a cornercorner with one O(7)Li2MgNi2 square pyramid, a cornercorner with one O(5)Li2Ni3 square pyramid, a cornercorner with one O(6)Li2Ni3 square pyramid, corners with three equivalent O(4)Li2MgNi2 square pyramids, corners with three equivalent O(8)Li2MgNi2 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(2)Li3MgNi2 octahedra, an edgeedge with one O(4)Li2MgNi2 square pyramid, an edgeedge with one O(7)Li2MgNi2 square pyramid, an edgeedge with one O(5)Li2Ni3 square pyramid, and an edgeedge with one O(6)Li2Ni3 square pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mg(1), one Ni(1), and one Ni(2) atom to form OLi2MgNi2 square pyramids that share a cornercorner with one O(8)Li2MgNi2 square pyramid, a cornercorner with one O(5)Li2Ni3 square pyramid, a cornercorner with one O(6)Li2Ni3 square pyramid, corners with three equivalent O(3)Li2MgNi2 square pyramids, corners with three equivalent O(7)Li2MgNi2 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(2)Li3MgNi2 octahedra, an edgeedge with one O(3)Li2MgNi2 square pyramid, an edgeedge with one O(8)Li2MgNi2 square pyramid, an edgeedge with one O(5)Li2Ni3 square pyramid, and an edgeedge with one O(6)Li2Ni3 square pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share corners with four equivalent O(1)Li3MgNi2 octahedra, a cornercorner with one O(3)Li2MgNi2 square pyramid, a cornercorner with one O(4)Li2MgNi2 square pyramid, a cornercorner with one O(7)Li2MgNi2 square pyramid, a cornercorner with one O(8)Li2MgNi2 square pyramid, a cornercorner with one O(6)Li2Ni3 square pyramid, edges with two equivalent O(2)Li3MgNi2 octahedra, an edgeedge with one O(3)Li2MgNi2 square pyramid, an edgeedge with one O(4)Li2MgNi2 square pyramid, an edgeedge with one O(7)Li2MgNi2 square pyramid, an edgeedge with one O(8)Li2MgNi2 square pyramid, and edges with two equivalent O(6)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 5-7°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share corners with four equivalent O(2)Li3MgNi2 octahedra, a cornercorner with one O(3)Li2MgNi2 square pyramid, a cornercorner with one O(4)Li2MgNi2 square pyramid, a cornercorner with one O(7)Li2MgNi2 square pyramid, a cornercorner with one O(8)Li2MgNi2 square pyramid, a cornercorner with one O(5)Li2Ni3 square pyramid, edges with two equivalent O(1)Li3MgNi2 octahedra, an edgeedge with one O(3)Li2MgNi2 square pyramid, an edgeedge with one O(4)Li2MgNi2 square pyramid, an edgeedge with one O(7)Li2MgNi2 square pyramid, an edgeedge with one O(8)Li2MgNi2 square pyramid, and edges with two equivalent O(5)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 5-9°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Mg(1), one Ni(2), and one Ni(3) atom to form OLi2MgNi2 square pyramids that share a cornercorner with one O(3)Li2MgNi2 square pyramid, a cornercorner with one O(5)Li2Ni3 square pyramid, a cornercorner with one O(6)Li2Ni3 square pyramid, corners with three equivalent O(4)Li2MgNi2 square pyramids, corners with three equivalent O(8)Li2MgNi2 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(2)Li3MgNi2 octahedra, an edgeedge with one O(3)Li2MgNi2 square pyramid, an edgeedge with one O(8)Li2MgNi2 square pyramid, an edgeedge with one O(5)Li2Ni3 square pyramid, and an edgeedge with one O(6)Li2Ni3 square pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Mg(1), one Ni(2), and one Ni(3) atom to form OLi2MgNi2 square pyramids that share a cornercorner with one O(4)Li2MgNi2 square pyramid, a cornercorner with one O(5)Li2Ni3 square pyramid, a cornercorner with one O(6)Li2Ni3 square pyramid, corners with three equivalent O(3)Li2MgNi2 square pyramids, corners with three equivalent O(7)Li2MgNi2 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(2)Li3MgNi2 octahedra, an edgeedge with one O(4)Li2MgNi2 square pyramid, an edgeedge with one O(7)Li2MgNi2 square pyramid, an edgeedge with one O(5)Li2Ni3 square pyramid, and an edgeedge with one O(6)Li2Ni3 square pyramid.

[CIF] data_Li3MgNi3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.849 _cell_length_b 5.005 _cell_length_c 5.721 _cell_angle_alpha 91.011 _cell_angle_beta 90.775 _cell_angle_gamma 107.679 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3MgNi3O8 _chemical_formula_sum 'Li3 Mg1 Ni3 O8' _cell_volume 132.253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.007 0.500 0.733 1.0 Li Li1 1 0.496 0.494 0.491 1.0 Li Li2 1 0.494 0.492 0.028 1.0 Mg Mg3 1 0.503 1.000 0.750 1.0 Ni Ni4 1 0.002 0.998 0.496 1.0 Ni Ni5 1 0.500 0.993 0.252 1.0 Ni Ni6 1 0.003 0.995 0.001 1.0 O O7 1 0.794 0.779 0.738 1.0 O O8 1 0.230 0.236 0.729 1.0 O O9 1 0.742 0.208 0.491 1.0 O O10 1 0.258 0.785 0.484 1.0 O O11 1 0.237 0.201 0.254 1.0 O O12 1 0.745 0.776 0.264 1.0 O O13 1 0.739 0.203 0.020 1.0 O O14 1 0.264 0.783 0.006 1.0 [/CIF]

RbMg6Mo

P-6m2

hexagonal

RbMg6Mo crystallizes in the hexagonal P-6m2 space group. Rb(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form RbMg12 cuboctahedra that share corners with six equivalent Rb(1)Mg12 cuboctahedra, faces with two equivalent Rb(1)Mg12 cuboctahedra, and faces with six equivalent Mo(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Rb(1), two equivalent Mg(1), four equivalent Mg(2), and two equivalent Mo(1) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Rb(1), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Mo(1) atoms. Mo(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form MoMg12 cuboctahedra that share corners with six equivalent Mo(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with six equivalent Rb(1)Mg12 cuboctahedra.

RbMg6Mo crystallizes in the hexagonal P-6m2 space group. Rb(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form RbMg12 cuboctahedra that share corners with six equivalent Rb(1)Mg12 cuboctahedra, faces with two equivalent Rb(1)Mg12 cuboctahedra, and faces with six equivalent Mo(1)Mg12 cuboctahedra. All Rb(1)-Mg(1) bond lengths are 3.24 Å. All Rb(1)-Mg(2) bond lengths are 3.23 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Rb(1), two equivalent Mg(1), four equivalent Mg(2), and two equivalent Mo(1) atoms. Both Mg(1)-Mg(1) bond lengths are 2.88 Å. All Mg(1)-Mg(2) bond lengths are 3.22 Å. Both Mg(1)-Mo(1) bond lengths are 3.06 Å. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Rb(1), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Mo(1) atoms. There are two shorter (3.06 Å) and two longer (3.40 Å) Mg(2)-Mg(2) bond lengths. Both Mg(2)-Mo(1) bond lengths are 3.23 Å. Mo(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form MoMg12 cuboctahedra that share corners with six equivalent Mo(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with six equivalent Rb(1)Mg12 cuboctahedra.

[CIF] data_RbMg6Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.463 _cell_length_b 6.463 _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 RbMg6Mo _chemical_formula_sum 'Rb1 Mg6 Mo1' _cell_volume 185.841 _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 0.482 0.964 0.000 1.0 Mg Mg2 1 0.036 0.518 0.000 1.0 Mg Mg3 1 0.482 0.518 0.000 1.0 Mg Mg4 1 0.825 0.649 0.500 1.0 Mg Mg5 1 0.351 0.175 0.500 1.0 Mg Mg6 1 0.825 0.175 0.500 1.0 Mo Mo7 1 0.333 0.667 0.500 1.0 [/CIF]

ScH11O6(I)2

P-1

triclinic

ScH11O6(I)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydriodic acid atoms and one ScH11O6 cluster. In the ScH11O6 cluster, Sc(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(3) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(4) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(4) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(5) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(5) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(6) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(6) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a distorted water-like geometry to one Sc(1), one H(4), and one H(5) atom. In the second O site, O(4) is bonded in a distorted water-like geometry to one Sc(1), one H(6), and one H(7) atom. In the third O site, O(5) is bonded in a distorted trigonal planar geometry to one Sc(1), one H(8), and one H(9) atom. In the fourth O site, O(6) is bonded in a distorted water-like geometry to one Sc(1), one H(10), and one H(11) atom. In the fifth O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Sc(1) and one H(1) atom. In the sixth O site, O(2) is bonded in a distorted water-like geometry to one Sc(1), one H(2), and one H(3) atom.

ScH11O6(I)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydriodic acid atoms and one ScH11O6 cluster. In the ScH11O6 cluster, Sc(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. The Sc(1)-O(2) bond length is 2.27 Å. The Sc(1)-O(3) bond length is 2.19 Å. The Sc(1)-O(4) bond length is 2.24 Å. The Sc(1)-O(5) bond length is 2.20 Å. The Sc(1)-O(6) bond length is 2.27 Å. There is one shorter (2.06 Å) and one longer (2.09 Å) Sc(1)-O(1) bond length. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. The H(2)-O(2) bond length is 0.99 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. The H(3)-O(2) bond length is 1.00 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(3) atom. The H(4)-O(3) bond length is 0.99 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) atom. The H(5)-O(3) bond length is 1.00 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(4) atom. The H(6)-O(4) bond length is 0.98 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(4) atom. The H(7)-O(4) bond length is 0.98 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(5) atom. The H(8)-O(5) bond length is 0.99 Å. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(5) atom. The H(9)-O(5) bond length is 0.99 Å. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(6) atom. The H(10)-O(6) bond length is 0.99 Å. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(6) atom. The H(11)-O(6) bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O(3) is bonded in a distorted water-like geometry to one Sc(1), one H(4), and one H(5) atom. In the second O site, O(4) is bonded in a distorted water-like geometry to one Sc(1), one H(6), and one H(7) atom. In the third O site, O(5) is bonded in a distorted trigonal planar geometry to one Sc(1), one H(8), and one H(9) atom. In the fourth O site, O(6) is bonded in a distorted water-like geometry to one Sc(1), one H(10), and one H(11) atom. In the fifth O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Sc(1) and one H(1) atom. In the sixth O site, O(2) is bonded in a distorted water-like geometry to one Sc(1), one H(2), and one H(3) atom.

[CIF] data_ScH11(IO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.318 _cell_length_b 8.574 _cell_length_c 9.574 _cell_angle_alpha 94.701 _cell_angle_beta 119.544 _cell_angle_gamma 101.242 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScH11(IO3)2 _chemical_formula_sum 'Sc2 H22 I4 O12' _cell_volume 569.856 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.122 0.655 0.168 1.0 Sc Sc1 1 0.878 0.345 0.832 1.0 H H2 1 0.943 0.674 0.841 1.0 H H3 1 0.057 0.326 0.159 1.0 H H4 1 0.345 0.810 0.514 1.0 H H5 1 0.655 0.190 0.486 1.0 H H6 1 0.260 0.945 0.421 1.0 H H7 1 0.740 0.055 0.579 1.0 H H8 1 0.408 0.481 0.282 1.0 H H9 1 0.592 0.518 0.718 1.0 H H10 1 0.514 0.660 0.394 1.0 H H11 1 0.486 0.340 0.606 1.0 H H12 1 0.350 0.800 0.035 1.0 H H13 1 0.650 0.200 0.965 1.0 H H14 1 0.384 0.944 0.169 1.0 H H15 1 0.616 0.056 0.831 1.0 H H16 1 0.813 0.806 0.025 1.0 H H17 1 0.187 0.194 0.975 1.0 H H18 1 0.975 0.928 0.196 1.0 H H19 1 0.025 0.072 0.804 1.0 H H20 1 0.854 0.490 0.256 1.0 H H21 1 0.146 0.510 0.744 1.0 H H22 1 0.063 0.538 0.407 1.0 H H23 1 0.937 0.462 0.593 1.0 I I24 1 0.148 0.188 0.401 1.0 I I25 1 0.852 0.812 0.599 1.0 I I26 1 0.548 0.263 0.195 1.0 I I27 1 0.452 0.737 0.805 1.0 O O28 1 0.965 0.597 0.916 1.0 O O29 1 0.035 0.403 0.084 1.0 O O30 1 0.296 0.843 0.407 1.0 O O31 1 0.704 0.157 0.593 1.0 O O32 1 0.386 0.583 0.317 1.0 O O33 1 0.614 0.417 0.683 1.0 O O34 1 0.319 0.828 0.119 1.0 O O35 1 0.681 0.172 0.881 1.0 O O36 1 0.946 0.827 0.119 1.0 O O37 1 0.054 0.173 0.881 1.0 O O38 1 0.978 0.575 0.309 1.0 O O39 1 0.022 0.425 0.691 1.0 [/CIF]

LiFeP2O7

P-1

triclinic

LiFeP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), and two equivalent O(2) atoms. Fe(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and an edgeedge with one Fe(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-50°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom.

LiFeP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), and two equivalent O(2) atoms. The Li(1)-O(3) bond length is 2.11 Å. The Li(1)-O(5) bond length is 2.05 Å. There is one shorter (1.94 Å) and one longer (1.97 Å) Li(1)-O(2) bond length. Fe(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and an edgeedge with one Fe(1)O6 octahedra. The Fe(1)-O(1) bond length is 2.01 Å. The Fe(1)-O(3) bond length is 2.04 Å. The Fe(1)-O(5) bond length is 2.02 Å. The Fe(1)-O(7) bond length is 1.95 Å. There is one shorter (2.11 Å) and one longer (2.21 Å) Fe(1)-O(6) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-50°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.61 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-58°. The P(2)-O(2) bond length is 1.50 Å. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.60 Å. The P(2)-O(6) bond length is 1.57 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom.

[CIF] data_LiFeP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.364 _cell_length_b 6.425 _cell_length_c 6.956 _cell_angle_alpha 84.613 _cell_angle_beta 67.218 _cell_angle_gamma 81.928 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeP2O7 _chemical_formula_sum 'Li2 Fe2 P4 O14' _cell_volume 259.394 _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 0.707 0.003 0.835 1.0 Li Li1 1 0.293 0.997 0.165 1.0 Fe Fe2 1 0.099 0.649 0.776 1.0 Fe Fe3 1 0.901 0.351 0.224 1.0 P P4 1 0.343 0.388 0.358 1.0 P P5 1 0.657 0.612 0.642 1.0 P P6 1 0.213 0.136 0.771 1.0 P P7 1 0.787 0.864 0.229 1.0 O O8 1 0.223 0.591 0.471 1.0 O O9 1 0.611 0.947 0.139 1.0 O O10 1 0.389 0.053 0.861 1.0 O O11 1 0.937 0.030 0.239 1.0 O O12 1 0.352 0.207 0.533 1.0 O O13 1 0.216 0.307 0.238 1.0 O O14 1 0.053 0.333 0.880 1.0 O O15 1 0.648 0.793 0.467 1.0 O O16 1 0.777 0.409 0.529 1.0 O O17 1 0.595 0.401 0.217 1.0 O O18 1 0.405 0.599 0.783 1.0 O O19 1 0.947 0.667 0.120 1.0 O O20 1 0.784 0.693 0.762 1.0 O O21 1 0.063 0.970 0.761 1.0 [/CIF]

Ba(CdP)2

P-3m1

trigonal

Ba(CdP)2 crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded to six equivalent P(1) atoms to form BaP6 octahedra that share corners with twelve equivalent Cd(1)P4 tetrahedra, edges with six equivalent Ba(1)P6 octahedra, and edges with six equivalent Cd(1)P4 tetrahedra. Cd(1) is bonded to four equivalent P(1) atoms to form CdP4 tetrahedra that share corners with six equivalent Ba(1)P6 octahedra, corners with six equivalent Cd(1)P4 tetrahedra, edges with three equivalent Ba(1)P6 octahedra, and edges with three equivalent Cd(1)P4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-51°. P(1) is bonded to three equivalent Ba(1) and four equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing PBa3Cd4 pentagonal bipyramids.

Ba(CdP)2 crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded to six equivalent P(1) atoms to form BaP6 octahedra that share corners with twelve equivalent Cd(1)P4 tetrahedra, edges with six equivalent Ba(1)P6 octahedra, and edges with six equivalent Cd(1)P4 tetrahedra. All Ba(1)-P(1) bond lengths are 3.28 Å. Cd(1) is bonded to four equivalent P(1) atoms to form CdP4 tetrahedra that share corners with six equivalent Ba(1)P6 octahedra, corners with six equivalent Cd(1)P4 tetrahedra, edges with three equivalent Ba(1)P6 octahedra, and edges with three equivalent Cd(1)P4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-51°. There are three shorter (2.68 Å) and one longer (2.76 Å) Cd(1)-P(1) bond length. P(1) is bonded to three equivalent Ba(1) and four equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing PBa3Cd4 pentagonal bipyramids.

[CIF] data_Ba(CdP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.437 _cell_length_b 4.437 _cell_length_c 7.615 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(CdP)2 _chemical_formula_sum 'Ba1 Cd2 P2' _cell_volume 129.841 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Cd Cd1 1 0.667 0.333 0.370 1.0 Cd Cd2 1 0.333 0.667 0.630 1.0 P P3 1 0.667 0.333 0.732 1.0 P P4 1 0.333 0.667 0.268 1.0 [/CIF]

NaZr2N2SCl

R3m

trigonal

NaZr2N2SCl crystallizes in the trigonal R3m space group. Na(1) is bonded to three equivalent S(1) and three equivalent Cl(1) atoms to form NaS3Cl3 octahedra that share corners with three equivalent Zr(1)N4Cl3 trigonal pyramids, edges with six equivalent Na(1)S3Cl3 octahedra, and edges with three equivalent Zr(1)N4Cl3 trigonal pyramids. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), three equivalent N(2), and three equivalent Cl(1) atoms to form distorted ZrN4Cl3 trigonal pyramids that share corners with three equivalent Na(1)S3Cl3 octahedra, edges with three equivalent Na(1)S3Cl3 octahedra, and edges with six equivalent Zr(1)N4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one N(2), three equivalent N(1), and three equivalent S(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1) and three equivalent Zr(2) atoms to form NZr4 tetrahedra that share corners with three equivalent S(1)Na3Zr3 octahedra, corners with three equivalent Cl(1)Na3Zr3 octahedra, corners with six equivalent N(1)Zr4 tetrahedra, edges with three equivalent S(1)Na3Zr3 octahedra, and edges with three equivalent N(2)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 24-45°. In the second N site, N(2) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form NZr4 trigonal pyramids that share corners with three equivalent S(1)Na3Zr3 octahedra, corners with three equivalent Cl(1)Na3Zr3 octahedra, corners with six equivalent N(2)Zr4 trigonal pyramids, edges with three equivalent Cl(1)Na3Zr3 octahedra, and edges with three equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-51°. S(1) is bonded to three equivalent Na(1) and three equivalent Zr(2) atoms to form SNa3Zr3 octahedra that share corners with three equivalent Cl(1)Na3Zr3 octahedra, corners with three equivalent N(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 trigonal pyramids, edges with three equivalent Cl(1)Na3Zr3 octahedra, edges with six equivalent S(1)Na3Zr3 octahedra, and edges with three equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. Cl(1) is bonded to three equivalent Na(1) and three equivalent Zr(1) atoms to form distorted ClNa3Zr3 octahedra that share corners with three equivalent S(1)Na3Zr3 octahedra, corners with three equivalent N(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 trigonal pyramids, edges with three equivalent S(1)Na3Zr3 octahedra, edges with six equivalent Cl(1)Na3Zr3 octahedra, and edges with three equivalent N(2)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°.

NaZr2N2SCl crystallizes in the trigonal R3m space group. Na(1) is bonded to three equivalent S(1) and three equivalent Cl(1) atoms to form NaS3Cl3 octahedra that share corners with three equivalent Zr(1)N4Cl3 trigonal pyramids, edges with six equivalent Na(1)S3Cl3 octahedra, and edges with three equivalent Zr(1)N4Cl3 trigonal pyramids. All Na(1)-S(1) bond lengths are 2.76 Å. All Na(1)-Cl(1) bond lengths are 2.84 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), three equivalent N(2), and three equivalent Cl(1) atoms to form distorted ZrN4Cl3 trigonal pyramids that share corners with three equivalent Na(1)S3Cl3 octahedra, edges with three equivalent Na(1)S3Cl3 octahedra, and edges with six equivalent Zr(1)N4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. The Zr(1)-N(1) bond length is 2.07 Å. All Zr(1)-N(2) bond lengths are 2.15 Å. All Zr(1)-Cl(1) bond lengths are 3.01 Å. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one N(2), three equivalent N(1), and three equivalent S(1) atoms. The Zr(2)-N(2) bond length is 2.34 Å. All Zr(2)-N(1) bond lengths are 2.20 Å. All Zr(2)-S(1) bond lengths are 2.73 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1) and three equivalent Zr(2) atoms to form NZr4 tetrahedra that share corners with three equivalent S(1)Na3Zr3 octahedra, corners with three equivalent Cl(1)Na3Zr3 octahedra, corners with six equivalent N(1)Zr4 tetrahedra, edges with three equivalent S(1)Na3Zr3 octahedra, and edges with three equivalent N(2)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 24-45°. In the second N site, N(2) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form NZr4 trigonal pyramids that share corners with three equivalent S(1)Na3Zr3 octahedra, corners with three equivalent Cl(1)Na3Zr3 octahedra, corners with six equivalent N(2)Zr4 trigonal pyramids, edges with three equivalent Cl(1)Na3Zr3 octahedra, and edges with three equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-51°. S(1) is bonded to three equivalent Na(1) and three equivalent Zr(2) atoms to form SNa3Zr3 octahedra that share corners with three equivalent Cl(1)Na3Zr3 octahedra, corners with three equivalent N(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 trigonal pyramids, edges with three equivalent Cl(1)Na3Zr3 octahedra, edges with six equivalent S(1)Na3Zr3 octahedra, and edges with three equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. Cl(1) is bonded to three equivalent Na(1) and three equivalent Zr(1) atoms to form distorted ClNa3Zr3 octahedra that share corners with three equivalent S(1)Na3Zr3 octahedra, corners with three equivalent N(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 trigonal pyramids, edges with three equivalent S(1)Na3Zr3 octahedra, edges with six equivalent Cl(1)Na3Zr3 octahedra, and edges with three equivalent N(2)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°.

[CIF] data_NaZr2SN2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.328 _cell_length_b 10.328 _cell_length_c 10.328 _cell_angle_alpha 20.562 _cell_angle_beta 20.562 _cell_angle_gamma 20.562 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZr2SN2Cl _chemical_formula_sum 'Na1 Zr2 S1 N2 Cl1' _cell_volume 118.950 _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 0.004 0.004 0.004 1.0 Zr Zr1 1 0.205 0.205 0.205 1.0 Zr Zr2 1 0.785 0.785 0.785 1.0 S S3 1 0.396 0.396 0.396 1.0 N N4 1 0.137 0.137 0.137 1.0 N N5 1 0.863 0.863 0.863 1.0 Cl Cl6 1 0.609 0.609 0.609 1.0 [/CIF]

VWZn2O6

P2_1/c

monoclinic

VWZn2O6 crystallizes in the monoclinic P2_1/c space group. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent W(1)O6 octahedra and corners with eight equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent V(1)O6 octahedra and corners with eight equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. Zn(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra, and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-83°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1), one W(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1), one W(1), and one Zn(1) atom. In the third O site, O(3) is bonded to one V(1), one W(1), and two equivalent Zn(1) atoms to form distorted corner-sharing OVZn2W tetrahedra.

VWZn2O6 crystallizes in the monoclinic P2_1/c space group. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent W(1)O6 octahedra and corners with eight equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. Both V(1)-O(1) bond lengths are 2.06 Å. Both V(1)-O(2) bond lengths are 2.01 Å. Both V(1)-O(3) bond lengths are 2.12 Å. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent V(1)O6 octahedra and corners with eight equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. Both W(1)-O(1) bond lengths are 1.97 Å. Both W(1)-O(2) bond lengths are 2.03 Å. Both W(1)-O(3) bond lengths are 2.07 Å. Zn(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra, and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-83°. The Zn(1)-O(1) bond length is 2.05 Å. The Zn(1)-O(2) bond length is 2.02 Å. There is one shorter (2.06 Å) and one longer (2.12 Å) Zn(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1), one W(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1), one W(1), and one Zn(1) atom. In the third O site, O(3) is bonded to one V(1), one W(1), and two equivalent Zn(1) atoms to form distorted corner-sharing OVZn2W tetrahedra.

[CIF] data_VZn2WO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.271 _cell_length_b 7.807 _cell_length_c 5.286 _cell_angle_alpha 89.992 _cell_angle_beta 89.992 _cell_angle_gamma 90.008 _symmetry_Int_Tables_number 1 _chemical_formula_structural VZn2WO6 _chemical_formula_sum 'V2 Zn4 W2 O12' _cell_volume 217.518 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.500 0.500 0.000 1.0 V V1 1 0.000 1.000 0.500 1.0 Zn Zn2 1 0.026 0.251 0.011 1.0 Zn Zn3 1 0.525 0.249 0.489 1.0 Zn Zn4 1 0.974 0.749 0.989 1.0 Zn Zn5 1 0.475 0.751 0.511 1.0 W W6 1 0.000 0.500 0.500 1.0 W W7 1 0.500 0.000 1.000 1.0 O O8 1 0.319 0.435 0.667 1.0 O O9 1 0.819 0.065 0.833 1.0 O O10 1 0.681 0.565 0.333 1.0 O O11 1 0.181 0.935 0.167 1.0 O O12 1 0.175 0.566 0.172 1.0 O O13 1 0.675 0.934 0.328 1.0 O O14 1 0.825 0.434 0.828 1.0 O O15 1 0.325 0.066 0.672 1.0 O O16 1 0.414 0.246 0.116 1.0 O O17 1 0.914 0.254 0.384 1.0 O O18 1 0.086 0.746 0.616 1.0 O O19 1 0.586 0.754 0.884 1.0 [/CIF]

KH2PO4

P2_1/c

monoclinic

KH2PO4 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to two equivalent O(2) atoms. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one O(3) atom. In the third H site, H(3) is bonded in a linear geometry to two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one P(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one P(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one P(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one K(1), one P(1), and one H(3) atom.

KH2PO4 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The K(1)-O(4) bond length is 2.75 Å. There is one shorter (2.95 Å) and one longer (2.98 Å) K(1)-O(1) bond length. There is one shorter (2.87 Å) and one longer (3.21 Å) K(1)-O(2) bond length. Both K(1)-O(3) bond lengths are 2.84 Å. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.56 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to two equivalent O(2) atoms. Both H(1)-O(2) bond lengths are 1.21 Å. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one O(3) atom. The H(2)-O(1) bond length is 1.06 Å. The H(2)-O(3) bond length is 1.45 Å. In the third H site, H(3) is bonded in a linear geometry to two equivalent O(4) atoms. Both H(3)-O(4) bond lengths are 1.20 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one P(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one P(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one P(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one K(1), one P(1), and one H(3) atom.

[CIF] data_KP(HO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.560 _cell_length_b 6.201 _cell_length_c 14.486 _cell_angle_alpha 87.968 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KP(HO2)2 _chemical_formula_sum 'K4 P4 H8 O16' _cell_volume 409.302 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.988 0.767 0.866 1.0 K K1 1 0.488 0.233 0.634 1.0 K K2 1 0.012 0.233 0.134 1.0 K K3 1 0.512 0.767 0.366 1.0 P P4 1 0.963 0.739 0.625 1.0 P P5 1 0.463 0.261 0.875 1.0 P P6 1 0.037 0.261 0.375 1.0 P P7 1 0.537 0.739 0.125 1.0 H H8 1 0.000 0.000 0.500 1.0 H H9 1 0.500 0.000 0.000 1.0 H H10 1 0.494 0.739 0.684 1.0 H H11 1 0.994 0.261 0.816 1.0 H H12 1 0.506 0.261 0.316 1.0 H H13 1 0.006 0.739 0.184 1.0 H H14 1 0.000 0.500 0.500 1.0 H H15 1 0.500 0.500 0.000 1.0 O O16 1 0.799 0.664 0.190 1.0 O O17 1 0.299 0.336 0.310 1.0 O O18 1 0.201 0.336 0.810 1.0 O O19 1 0.701 0.664 0.690 1.0 O O20 1 0.667 0.904 0.052 1.0 O O21 1 0.167 0.096 0.448 1.0 O O22 1 0.333 0.096 0.948 1.0 O O23 1 0.833 0.904 0.552 1.0 O O24 1 0.295 0.837 0.183 1.0 O O25 1 0.795 0.163 0.317 1.0 O O26 1 0.705 0.163 0.817 1.0 O O27 1 0.205 0.837 0.683 1.0 O O28 1 0.422 0.534 0.077 1.0 O O29 1 0.922 0.466 0.423 1.0 O O30 1 0.578 0.466 0.923 1.0 O O31 1 0.078 0.534 0.577 1.0 [/CIF]

LiY5(MoO6)2

C2/m

monoclinic

LiY5(MoO6)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and edges with two equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form YO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(4) atoms. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(4), and four equivalent O(3) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Y(1)O6 octahedra, and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Y(2), one Y(3), and two equivalent Mo(1) atoms to form distorted OLiY2Mo2 trigonal bipyramids that share corners with two equivalent O(4)Y3Mo tetrahedra, a cornercorner with one O(1)LiY2Mo2 trigonal bipyramid, corners with two equivalent O(3)LiY4 trigonal bipyramids, edges with four equivalent O(4)Y3Mo tetrahedra, an edgeedge with one O(1)LiY2Mo2 trigonal bipyramid, and edges with four equivalent O(3)LiY4 trigonal bipyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Y(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Y(1), one Y(2), and two equivalent Y(3) atoms to form OLiY4 trigonal bipyramids that share corners with six equivalent O(4)Y3Mo tetrahedra, a cornercorner with one O(1)LiY2Mo2 trigonal bipyramid, corners with four equivalent O(3)LiY4 trigonal bipyramids, an edgeedge with one O(4)Y3Mo tetrahedra, edges with two equivalent O(1)LiY2Mo2 trigonal bipyramids, edges with three equivalent O(3)LiY4 trigonal bipyramids, and a faceface with one O(3)LiY4 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Y(3), two equivalent Y(2), and one Mo(1) atom to form OY3Mo tetrahedra that share corners with four equivalent O(4)Y3Mo tetrahedra, a cornercorner with one O(1)LiY2Mo2 trigonal bipyramid, corners with six equivalent O(3)LiY4 trigonal bipyramids, edges with two equivalent O(4)Y3Mo tetrahedra, an edgeedge with one O(3)LiY4 trigonal bipyramid, and edges with two equivalent O(1)LiY2Mo2 trigonal bipyramids.

LiY5(MoO6)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and edges with two equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Li(1)-O(1) bond lengths are 2.29 Å. All Li(1)-O(3) bond lengths are 2.24 Å. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form YO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. Both Y(1)-O(2) bond lengths are 2.21 Å. All Y(1)-O(3) bond lengths are 2.33 Å. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(4) atoms. The Y(2)-O(1) bond length is 2.37 Å. Both Y(2)-O(3) bond lengths are 2.43 Å. There are two shorter (2.25 Å) and two longer (2.41 Å) Y(2)-O(4) bond lengths. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(4), and four equivalent O(3) atoms. The Y(3)-O(1) bond length is 2.53 Å. Both Y(3)-O(4) bond lengths are 2.33 Å. All Y(3)-O(3) bond lengths are 2.37 Å. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Y(1)O6 octahedra, and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. Both Mo(1)-O(1) bond lengths are 2.13 Å. Both Mo(1)-O(2) bond lengths are 2.03 Å. Both Mo(1)-O(4) bond lengths are 2.05 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Y(2), one Y(3), and two equivalent Mo(1) atoms to form distorted OLiY2Mo2 trigonal bipyramids that share corners with two equivalent O(4)Y3Mo tetrahedra, a cornercorner with one O(1)LiY2Mo2 trigonal bipyramid, corners with two equivalent O(3)LiY4 trigonal bipyramids, edges with four equivalent O(4)Y3Mo tetrahedra, an edgeedge with one O(1)LiY2Mo2 trigonal bipyramid, and edges with four equivalent O(3)LiY4 trigonal bipyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Y(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Y(1), one Y(2), and two equivalent Y(3) atoms to form OLiY4 trigonal bipyramids that share corners with six equivalent O(4)Y3Mo tetrahedra, a cornercorner with one O(1)LiY2Mo2 trigonal bipyramid, corners with four equivalent O(3)LiY4 trigonal bipyramids, an edgeedge with one O(4)Y3Mo tetrahedra, edges with two equivalent O(1)LiY2Mo2 trigonal bipyramids, edges with three equivalent O(3)LiY4 trigonal bipyramids, and a faceface with one O(3)LiY4 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Y(3), two equivalent Y(2), and one Mo(1) atom to form OY3Mo tetrahedra that share corners with four equivalent O(4)Y3Mo tetrahedra, a cornercorner with one O(1)LiY2Mo2 trigonal bipyramid, corners with six equivalent O(3)LiY4 trigonal bipyramids, edges with two equivalent O(4)Y3Mo tetrahedra, an edgeedge with one O(3)LiY4 trigonal bipyramid, and edges with two equivalent O(1)LiY2Mo2 trigonal bipyramids.

[CIF] data_LiY5(MoO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.949 _cell_length_b 6.924 _cell_length_c 7.394 _cell_angle_alpha 105.359 _cell_angle_beta 90.000 _cell_angle_gamma 115.442 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY5(MoO6)2 _chemical_formula_sum 'Li1 Y5 Mo2 O12' _cell_volume 262.924 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.500 1.0 Y Y1 1 0.500 0.000 0.500 1.0 Y Y2 1 0.196 0.393 0.844 1.0 Y Y3 1 0.804 0.607 0.156 1.0 Y Y4 1 0.794 0.589 0.642 1.0 Y Y5 1 0.206 0.411 0.358 1.0 Mo Mo6 1 0.731 0.000 0.000 1.0 Mo Mo7 1 0.269 0.000 0.000 1.0 O O8 1 0.002 0.004 0.811 1.0 O O9 1 0.998 0.996 0.189 1.0 O O10 1 0.493 0.986 0.198 1.0 O O11 1 0.507 0.014 0.802 1.0 O O12 1 0.617 0.711 0.434 1.0 O O13 1 0.907 0.289 0.566 1.0 O O14 1 0.383 0.289 0.566 1.0 O O15 1 0.404 0.341 0.095 1.0 O O16 1 0.064 0.659 0.905 1.0 O O17 1 0.596 0.659 0.905 1.0 O O18 1 0.936 0.341 0.095 1.0 O O19 1 0.093 0.711 0.434 1.0 [/CIF]

Mo2IrB2

Pnnm

orthorhombic

Mo2IrB2 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to three equivalent B(1) and four equivalent B(2) atoms. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to two equivalent B(2) and three equivalent B(1) atoms. Ir(1) is bonded in a 3-coordinate geometry to one B(2) and two equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), two equivalent Ir(1), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mo(2), four equivalent Mo(1), one Ir(1), one B(1), and one B(2) atom.

Mo2IrB2 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to three equivalent B(1) and four equivalent B(2) atoms. There are two shorter (2.38 Å) and one longer (2.54 Å) Mo(1)-B(1) bond length. There are two shorter (2.34 Å) and two longer (2.37 Å) Mo(1)-B(2) bond lengths. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to two equivalent B(2) and three equivalent B(1) atoms. Both Mo(2)-B(2) bond lengths are 2.33 Å. There are two shorter (2.36 Å) and one longer (2.65 Å) Mo(2)-B(1) bond length. Ir(1) is bonded in a 3-coordinate geometry to one B(2) and two equivalent B(1) atoms. The Ir(1)-B(2) bond length is 2.42 Å. Both Ir(1)-B(1) bond lengths are 2.17 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), two equivalent Ir(1), and one B(2) atom. The B(1)-B(2) bond length is 1.86 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mo(2), four equivalent Mo(1), one Ir(1), one B(1), and one B(2) atom. The B(2)-B(2) bond length is 1.88 Å.

[CIF] data_B2Mo2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.257 _cell_length_b 7.412 _cell_length_c 9.456 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2Mo2Ir _chemical_formula_sum 'B8 Mo8 Ir4' _cell_volume 228.304 _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 B B0 1 0.500 0.125 0.263 1.0 B B1 1 0.000 0.616 0.040 1.0 B B2 1 0.000 0.384 0.960 1.0 B B3 1 0.000 0.375 0.763 1.0 B B4 1 0.500 0.116 0.460 1.0 B B5 1 0.000 0.625 0.237 1.0 B B6 1 0.500 0.875 0.737 1.0 B B7 1 0.500 0.884 0.540 1.0 Mo Mo8 1 0.500 0.428 0.138 1.0 Mo Mo9 1 0.000 0.072 0.638 1.0 Mo Mo10 1 0.000 0.690 0.630 1.0 Mo Mo11 1 0.500 0.810 0.131 1.0 Mo Mo12 1 0.500 0.190 0.870 1.0 Mo Mo13 1 0.000 0.310 0.369 1.0 Mo Mo14 1 0.500 0.572 0.862 1.0 Mo Mo15 1 0.000 0.928 0.362 1.0 Ir Ir16 1 0.500 0.621 0.389 1.0 Ir Ir17 1 0.000 0.121 0.111 1.0 Ir Ir18 1 0.000 0.879 0.889 1.0 Ir Ir19 1 0.500 0.379 0.611 1.0 [/CIF]

K3Tc2O3Cl8

P3_121

trigonal

K3Tc2O3Cl8 crystallizes in the trigonal P3_121 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to one Cl(4), two equivalent Cl(3), three equivalent Cl(1), and three equivalent Cl(2) atoms. Tc(1) is bonded in a 5-coordinate geometry to one Tc(1), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one K(1) and one O(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent O(1) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a distorted single-bond geometry to one K(2) and one Tc(1) atom. In the second Cl site, Cl(1) is bonded in a 5-coordinate geometry to one K(1), three equivalent K(2), and one Tc(1) atom. In the third Cl site, Cl(2) is bonded to one K(1), three equivalent K(2), and one Tc(1) atom to form a mixture of distorted corner and edge-sharing ClK4Tc square pyramids. In the fourth Cl site, Cl(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Tc(1) atom.

K3Tc2O3Cl8 crystallizes in the trigonal P3_121 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. Both K(1)-O(1) bond lengths are 2.83 Å. Both K(1)-Cl(1) bond lengths are 3.45 Å. Both K(1)-Cl(2) bond lengths are 3.38 Å. Both K(1)-Cl(3) bond lengths are 3.27 Å. In the second K site, K(2) is bonded in a 9-coordinate geometry to one Cl(4), two equivalent Cl(3), three equivalent Cl(1), and three equivalent Cl(2) atoms. The K(2)-Cl(4) bond length is 3.38 Å. There is one shorter (3.39 Å) and one longer (3.48 Å) K(2)-Cl(3) bond length. There are a spread of K(2)-Cl(1) bond distances ranging from 3.24-3.53 Å. There are a spread of K(2)-Cl(2) bond distances ranging from 3.34-3.44 Å. Tc(1) is bonded in a 5-coordinate geometry to one Tc(1), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. The Tc(1)-Tc(1) bond length is 2.17 Å. The Tc(1)-Cl(1) bond length is 2.40 Å. The Tc(1)-Cl(2) bond length is 2.41 Å. The Tc(1)-Cl(3) bond length is 2.34 Å. The Tc(1)-Cl(4) bond length is 2.33 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one K(1) and one O(2) atom. The O(1)-O(2) bond length is 1.32 Å. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent O(1) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a distorted single-bond geometry to one K(2) and one Tc(1) atom. In the second Cl site, Cl(1) is bonded in a 5-coordinate geometry to one K(1), three equivalent K(2), and one Tc(1) atom. In the third Cl site, Cl(2) is bonded to one K(1), three equivalent K(2), and one Tc(1) atom to form a mixture of distorted corner and edge-sharing ClK4Tc square pyramids. In the fourth Cl site, Cl(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Tc(1) atom.

[CIF] data_K3Tc2Cl8O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.138 _cell_length_b 13.138 _cell_length_c 8.343 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Tc2Cl8O3 _chemical_formula_sum 'K9 Tc6 Cl24 O9' _cell_volume 1247.269 _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 K K0 1 0.718 0.000 0.333 1.0 K K1 1 0.000 0.718 0.667 1.0 K K2 1 0.282 0.282 0.000 1.0 K K3 1 0.510 0.181 0.746 1.0 K K4 1 0.819 0.329 0.080 1.0 K K5 1 0.181 0.510 0.254 1.0 K K6 1 0.671 0.490 0.413 1.0 K K7 1 0.329 0.819 0.920 1.0 K K8 1 0.490 0.671 0.587 1.0 Tc Tc9 1 0.083 0.444 0.730 1.0 Tc Tc10 1 0.556 0.639 0.063 1.0 Tc Tc11 1 0.444 0.083 0.270 1.0 Tc Tc12 1 0.361 0.917 0.397 1.0 Tc Tc13 1 0.639 0.556 0.937 1.0 Tc Tc14 1 0.917 0.361 0.603 1.0 Cl Cl15 1 0.204 0.630 0.601 1.0 Cl Cl16 1 0.370 0.574 0.935 1.0 Cl Cl17 1 0.630 0.204 0.399 1.0 Cl Cl18 1 0.426 0.796 0.268 1.0 Cl Cl19 1 0.574 0.370 0.065 1.0 Cl Cl20 1 0.796 0.426 0.732 1.0 Cl Cl21 1 0.500 0.438 0.734 1.0 Cl Cl22 1 0.562 0.062 0.067 1.0 Cl Cl23 1 0.438 0.500 0.266 1.0 Cl Cl24 1 0.938 0.500 0.400 1.0 Cl Cl25 1 0.062 0.562 0.933 1.0 Cl Cl26 1 0.500 0.938 0.600 1.0 Cl Cl27 1 0.053 0.313 0.938 1.0 Cl Cl28 1 0.687 0.740 0.271 1.0 Cl Cl29 1 0.313 0.053 0.062 1.0 Cl Cl30 1 0.260 0.947 0.605 1.0 Cl Cl31 1 0.740 0.687 0.729 1.0 Cl Cl32 1 0.947 0.260 0.395 1.0 Cl Cl33 1 0.196 0.380 0.595 1.0 Cl Cl34 1 0.620 0.816 0.929 1.0 Cl Cl35 1 0.380 0.196 0.405 1.0 Cl Cl36 1 0.184 0.804 0.262 1.0 Cl Cl37 1 0.816 0.620 0.071 1.0 Cl Cl38 1 0.804 0.184 0.738 1.0 O O39 1 0.150 0.093 0.788 1.0 O O40 1 0.907 0.058 0.122 1.0 O O41 1 0.093 0.150 0.212 1.0 O O42 1 0.942 0.850 0.455 1.0 O O43 1 0.058 0.907 0.878 1.0 O O44 1 0.850 0.942 0.545 1.0 O O45 1 0.051 0.000 0.833 1.0 O O46 1 0.000 0.051 0.167 1.0 O O47 1 0.949 0.949 0.500 1.0 [/CIF]

SbO2

P-1

triclinic

SbO2 crystallizes in the triclinic P-1 space group. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(1), one O(6), one O(7), and two equivalent O(3) atoms to form edge-sharing SbO5 trigonal bipyramids. In the second Sb site, Sb(2) is bonded in a tetrahedral geometry to one O(2), one O(4), one O(5), and one O(8) atom. In the third Sb site, Sb(3) is bonded in a distorted T-shaped geometry to one O(1), one O(5), and one O(8) atom. In the fourth Sb site, Sb(4) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), one O(6), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Sb(1) and one Sb(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sb(2) and one Sb(4) atom. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Sb(2) and one Sb(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Sb(2) and one Sb(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Sb(1) and one Sb(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Sb(1) and one Sb(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Sb(2) and one Sb(3) atom.

SbO2 crystallizes in the triclinic P-1 space group. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(1), one O(6), one O(7), and two equivalent O(3) atoms to form edge-sharing SbO5 trigonal bipyramids. The Sb(1)-O(1) bond length is 1.98 Å. The Sb(1)-O(6) bond length is 1.94 Å. The Sb(1)-O(7) bond length is 1.94 Å. There is one shorter (1.97 Å) and one longer (2.04 Å) Sb(1)-O(3) bond length. In the second Sb site, Sb(2) is bonded in a tetrahedral geometry to one O(2), one O(4), one O(5), and one O(8) atom. The Sb(2)-O(2) bond length is 1.89 Å. The Sb(2)-O(4) bond length is 1.90 Å. The Sb(2)-O(5) bond length is 1.94 Å. The Sb(2)-O(8) bond length is 1.94 Å. In the third Sb site, Sb(3) is bonded in a distorted T-shaped geometry to one O(1), one O(5), and one O(8) atom. The Sb(3)-O(1) bond length is 1.99 Å. The Sb(3)-O(5) bond length is 1.98 Å. The Sb(3)-O(8) bond length is 1.97 Å. In the fourth Sb site, Sb(4) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), one O(6), and one O(7) atom. The Sb(4)-O(2) bond length is 2.15 Å. The Sb(4)-O(4) bond length is 2.27 Å. The Sb(4)-O(6) bond length is 2.00 Å. The Sb(4)-O(7) bond length is 2.00 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Sb(1) and one Sb(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sb(2) and one Sb(4) atom. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Sb(2) and one Sb(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Sb(2) and one Sb(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Sb(1) and one Sb(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Sb(1) and one Sb(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Sb(2) and one Sb(3) atom.

[CIF] data_SbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.073 _cell_length_b 7.926 _cell_length_c 8.753 _cell_angle_alpha 83.985 _cell_angle_beta 89.706 _cell_angle_gamma 89.383 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbO2 _chemical_formula_sum 'Sb8 O16' _cell_volume 418.988 _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 Sb Sb0 1 0.997 0.336 0.608 1.0 Sb Sb1 1 0.497 0.321 0.229 1.0 Sb Sb2 1 0.503 0.679 0.771 1.0 Sb Sb3 1 0.999 0.201 0.057 1.0 Sb Sb4 1 0.001 0.799 0.943 1.0 Sb Sb5 1 0.003 0.664 0.392 1.0 Sb Sb6 1 0.501 0.814 0.270 1.0 Sb Sb7 1 0.499 0.186 0.730 1.0 O O8 1 0.000 0.259 0.831 1.0 O O9 1 0.504 0.084 0.284 1.0 O O10 1 0.496 0.916 0.716 1.0 O O11 1 0.994 0.418 0.379 1.0 O O12 1 0.006 0.582 0.621 1.0 O O13 1 1.000 0.741 0.169 1.0 O O14 1 0.489 0.527 0.320 1.0 O O15 1 0.511 0.473 0.680 1.0 O O16 1 0.258 0.650 0.914 1.0 O O17 1 0.741 0.202 0.573 1.0 O O18 1 0.738 0.792 0.429 1.0 O O19 1 0.254 0.347 0.085 1.0 O O20 1 0.742 0.350 0.086 1.0 O O21 1 0.259 0.798 0.427 1.0 O O22 1 0.262 0.208 0.571 1.0 O O23 1 0.746 0.653 0.915 1.0 [/CIF]

K3GaCl6

Fm-3m

cubic

K3GaCl6 crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to twelve equivalent Cl(1) atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent K(1)Cl12 cuboctahedra, faces with six equivalent K(1)Cl12 cuboctahedra, faces with four equivalent K(2)Cl6 octahedra, and faces with four equivalent Ga(1)Cl6 octahedra. In the second K site, K(2) is bonded to six equivalent Cl(1) atoms to form KCl6 octahedra that share corners with six equivalent Ga(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Ga(1) is bonded to six equivalent Cl(1) atoms to form GaCl6 octahedra that share corners with six equivalent K(2)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a linear geometry to one K(2), four equivalent K(1), and one Ga(1) atom.

K3GaCl6 crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to twelve equivalent Cl(1) atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent K(1)Cl12 cuboctahedra, faces with six equivalent K(1)Cl12 cuboctahedra, faces with four equivalent K(2)Cl6 octahedra, and faces with four equivalent Ga(1)Cl6 octahedra. All K(1)-Cl(1) bond lengths are 3.79 Å. In the second K site, K(2) is bonded to six equivalent Cl(1) atoms to form KCl6 octahedra that share corners with six equivalent Ga(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All K(2)-Cl(1) bond lengths are 2.95 Å. Ga(1) is bonded to six equivalent Cl(1) atoms to form GaCl6 octahedra that share corners with six equivalent K(2)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ga(1)-Cl(1) bond lengths are 2.39 Å. Cl(1) is bonded in a linear geometry to one K(2), four equivalent K(1), and one Ga(1) atom.

[CIF] data_K3GaCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.553 _cell_length_b 7.553 _cell_length_c 7.553 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3GaCl6 _chemical_formula_sum 'K3 Ga1 Cl6' _cell_volume 304.723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.750 0.750 0.750 1.0 K K1 1 0.250 0.250 0.250 1.0 K K2 1 0.500 0.500 0.500 1.0 Ga Ga3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.776 0.224 0.224 1.0 Cl Cl5 1 0.224 0.224 0.776 1.0 Cl Cl6 1 0.224 0.776 0.776 1.0 Cl Cl7 1 0.224 0.776 0.224 1.0 Cl Cl8 1 0.776 0.224 0.776 1.0 Cl Cl9 1 0.776 0.776 0.224 1.0 [/CIF]

Cd3Pb3Si2O10

P3m1

trigonal

Cd3Pb3Si2O10 crystallizes in the trigonal P3m1 space group. Cd(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form distorted CdO6 octahedra that share corners with two equivalent Cd(1)O6 octahedra, corners with two equivalent Pb(1)O6 pentagonal pyramids, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with four equivalent Pb(1)O6 pentagonal pyramids, and faces with two equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 79°. Pb(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent Cd(1)O6 octahedra, corners with two equivalent Pb(1)O6 pentagonal pyramids, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with four equivalent Cd(1)O6 octahedra, and faces with two equivalent Pb(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3) and three equivalent O(1) atoms to form SiO4 tetrahedra that share corners with six equivalent Cd(1)O6 octahedra and corners with six equivalent Pb(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-63°. In the second Si site, Si(2) is bonded to one O(5) and three equivalent O(6) atoms to form SiO4 tetrahedra that share corners with six equivalent Cd(1)O6 octahedra and corners with six equivalent Pb(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cd(1), two equivalent Pb(1), and one Si(1) atom. In the second O site, O(2) is bonded to three equivalent Cd(1) and three equivalent Pb(1) atoms to form OCd3Pb3 octahedra that share corners with three equivalent O(3)Cd3Si tetrahedra and faces with two equivalent O(4)Cd3Pb3 octahedra. In the third O site, O(3) is bonded to three equivalent Cd(1) and one Si(1) atom to form distorted corner-sharing OCd3Si tetrahedra. The corner-sharing octahedral tilt angles range from 8-64°. In the fourth O site, O(4) is bonded to three equivalent Cd(1) and three equivalent Pb(1) atoms to form OCd3Pb3 octahedra that share corners with three equivalent O(3)Cd3Si tetrahedra and faces with two equivalent O(2)Cd3Pb3 octahedra. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to three equivalent Pb(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd(1), one Pb(1), and one Si(2) atom.

Cd3Pb3Si2O10 crystallizes in the trigonal P3m1 space group. Cd(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form distorted CdO6 octahedra that share corners with two equivalent Cd(1)O6 octahedra, corners with two equivalent Pb(1)O6 pentagonal pyramids, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with four equivalent Pb(1)O6 pentagonal pyramids, and faces with two equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 79°. The Cd(1)-O(1) bond length is 2.42 Å. The Cd(1)-O(2) bond length is 2.42 Å. The Cd(1)-O(3) bond length is 2.62 Å. The Cd(1)-O(4) bond length is 2.37 Å. Both Cd(1)-O(6) bond lengths are 2.44 Å. Pb(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent Cd(1)O6 octahedra, corners with two equivalent Pb(1)O6 pentagonal pyramids, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with four equivalent Cd(1)O6 octahedra, and faces with two equivalent Pb(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 0-2°. The Pb(1)-O(2) bond length is 2.48 Å. The Pb(1)-O(4) bond length is 2.52 Å. The Pb(1)-O(5) bond length is 2.52 Å. The Pb(1)-O(6) bond length is 2.63 Å. Both Pb(1)-O(1) bond lengths are 2.53 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3) and three equivalent O(1) atoms to form SiO4 tetrahedra that share corners with six equivalent Cd(1)O6 octahedra and corners with six equivalent Pb(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-63°. The Si(1)-O(3) bond length is 1.69 Å. All Si(1)-O(1) bond lengths are 1.66 Å. In the second Si site, Si(2) is bonded to one O(5) and three equivalent O(6) atoms to form SiO4 tetrahedra that share corners with six equivalent Cd(1)O6 octahedra and corners with six equivalent Pb(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. The Si(2)-O(5) bond length is 1.63 Å. All Si(2)-O(6) bond lengths are 1.67 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cd(1), two equivalent Pb(1), and one Si(1) atom. In the second O site, O(2) is bonded to three equivalent Cd(1) and three equivalent Pb(1) atoms to form OCd3Pb3 octahedra that share corners with three equivalent O(3)Cd3Si tetrahedra and faces with two equivalent O(4)Cd3Pb3 octahedra. In the third O site, O(3) is bonded to three equivalent Cd(1) and one Si(1) atom to form distorted corner-sharing OCd3Si tetrahedra. The corner-sharing octahedral tilt angles range from 8-64°. In the fourth O site, O(4) is bonded to three equivalent Cd(1) and three equivalent Pb(1) atoms to form OCd3Pb3 octahedra that share corners with three equivalent O(3)Cd3Si tetrahedra and faces with two equivalent O(2)Cd3Pb3 octahedra. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to three equivalent Pb(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd(1), one Pb(1), and one Si(2) atom.

[CIF] data_Cd3Si2Pb3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.405 _cell_length_b 7.405 _cell_length_c 5.794 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd3Si2Pb3O10 _chemical_formula_sum 'Cd3 Si2 Pb3 O10' _cell_volume 275.166 _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 0.152 0.303 0.996 1.0 Cd Cd1 1 0.152 0.848 0.996 1.0 Cd Cd2 1 0.697 0.848 0.996 1.0 Si Si3 1 0.333 0.667 0.497 1.0 Si Si4 1 0.667 0.333 0.022 1.0 Pb Pb5 1 0.844 0.687 0.494 1.0 Pb Pb6 1 0.844 0.156 0.494 1.0 Pb Pb7 1 0.313 0.156 0.494 1.0 O O8 1 0.213 0.427 0.391 1.0 O O9 1 0.213 0.787 0.391 1.0 O O10 1 0.573 0.787 0.391 1.0 O O11 1 0.000 0.000 0.747 1.0 O O12 1 0.333 0.667 0.789 1.0 O O13 1 0.000 0.000 0.231 1.0 O O14 1 0.667 0.333 0.303 1.0 O O15 1 0.790 0.580 0.932 1.0 O O16 1 0.790 0.210 0.932 1.0 O O17 1 0.420 0.210 0.932 1.0 [/CIF]

Ba6Zr(Zn3S7)2

I4/mcm

tetragonal

Ba6Zr(Zn3S7)2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Zr(1) is bonded to two equivalent S(4) and four equivalent S(3) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Zn sites. In the first Zn site, Zn(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted corner-sharing ZnS4 tetrahedra. In the second Zn site, Zn(1) is bonded to one S(2), one S(5), and two equivalent S(1) atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. There are five inequivalent S sites. In the first S site, S(3) is bonded to one Ba(1), four equivalent Ba(2), and one Zr(1) atom to form distorted SBa5Zr octahedra that share corners with six equivalent S(3)Ba5Zr octahedra, edges with two equivalent S(3)Ba5Zr octahedra, faces with two equivalent S(4)Ba4Zr2 octahedra, and faces with two equivalent S(3)Ba5Zr octahedra. The corner-sharing octahedral tilt angles range from 0-49°. In the second S site, S(4) is bonded to four equivalent Ba(2) and two equivalent Zr(1) atoms to form SBa4Zr2 octahedra that share corners with two equivalent S(4)Ba4Zr2 octahedra and faces with eight equivalent S(3)Ba5Zr octahedra. The corner-sharing octahedra are not tilted. In the third S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Zn(1), and one Zn(2) atom. In the fourth S site, S(5) is bonded in a distorted tetrahedral geometry to four equivalent Zn(1) atoms. In the fifth S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Zn(2), and two equivalent Zn(1) atoms.

Ba6Zr(Zn3S7)2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(2) atoms. Both Ba(1)-S(3) bond lengths are 3.27 Å. There are two shorter (3.16 Å) and two longer (3.22 Å) Ba(1)-S(2) bond lengths. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. The Ba(2)-S(4) bond length is 3.26 Å. Both Ba(2)-S(1) bond lengths are 3.30 Å. Both Ba(2)-S(2) bond lengths are 3.60 Å. There are two shorter (3.39 Å) and two longer (3.41 Å) Ba(2)-S(3) bond lengths. Zr(1) is bonded to two equivalent S(4) and four equivalent S(3) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra are not tilted. Both Zr(1)-S(4) bond lengths are 2.48 Å. All Zr(1)-S(3) bond lengths are 2.62 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted corner-sharing ZnS4 tetrahedra. Both Zn(2)-S(1) bond lengths are 2.39 Å. Both Zn(2)-S(2) bond lengths are 2.40 Å. In the second Zn site, Zn(1) is bonded to one S(2), one S(5), and two equivalent S(1) atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. The Zn(1)-S(2) bond length is 2.33 Å. The Zn(1)-S(5) bond length is 2.32 Å. Both Zn(1)-S(1) bond lengths are 2.38 Å. There are five inequivalent S sites. In the first S site, S(3) is bonded to one Ba(1), four equivalent Ba(2), and one Zr(1) atom to form distorted SBa5Zr octahedra that share corners with six equivalent S(3)Ba5Zr octahedra, edges with two equivalent S(3)Ba5Zr octahedra, faces with two equivalent S(4)Ba4Zr2 octahedra, and faces with two equivalent S(3)Ba5Zr octahedra. The corner-sharing octahedral tilt angles range from 0-49°. In the second S site, S(4) is bonded to four equivalent Ba(2) and two equivalent Zr(1) atoms to form SBa4Zr2 octahedra that share corners with two equivalent S(4)Ba4Zr2 octahedra and faces with eight equivalent S(3)Ba5Zr octahedra. The corner-sharing octahedra are not tilted. In the third S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Zn(1), and one Zn(2) atom. In the fourth S site, S(5) is bonded in a distorted tetrahedral geometry to four equivalent Zn(1) atoms. In the fifth S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Zn(2), and two equivalent Zn(1) atoms.

[CIF] data_Ba6Zr(Zn3S7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.722 _cell_length_b 12.722 _cell_length_c 12.722 _cell_angle_alpha 98.751 _cell_angle_beta 98.751 _cell_angle_gamma 134.084 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Zr(Zn3S7)2 _chemical_formula_sum 'Ba12 Zr2 Zn12 S28' _cell_volume 1362.055 _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 0.271 0.229 0.500 1.0 Ba Ba1 1 0.729 0.771 0.500 1.0 Ba Ba2 1 0.229 0.729 0.959 1.0 Ba Ba3 1 0.771 0.271 0.041 1.0 Ba Ba4 1 0.947 0.750 0.197 1.0 Ba Ba5 1 0.553 0.750 0.803 1.0 Ba Ba6 1 0.053 0.250 0.803 1.0 Ba Ba7 1 0.447 0.250 0.197 1.0 Ba Ba8 1 0.750 0.553 0.803 1.0 Ba Ba9 1 0.750 0.947 0.197 1.0 Ba Ba10 1 0.250 0.447 0.197 1.0 Ba Ba11 1 0.250 0.053 0.803 1.0 Zr Zr12 1 0.000 0.000 0.000 1.0 Zr Zr13 1 0.500 0.500 0.000 1.0 Zn Zn14 1 0.260 0.939 0.500 1.0 Zn Zn15 1 0.439 0.760 0.500 1.0 Zn Zn16 1 0.939 0.439 0.679 1.0 Zn Zn17 1 0.760 0.260 0.321 1.0 Zn Zn18 1 0.740 0.061 0.500 1.0 Zn Zn19 1 0.561 0.240 0.500 1.0 Zn Zn20 1 0.061 0.561 0.321 1.0 Zn Zn21 1 0.240 0.740 0.679 1.0 Zn Zn22 1 0.117 0.383 0.500 1.0 Zn Zn23 1 0.883 0.617 0.500 1.0 Zn Zn24 1 0.383 0.883 0.265 1.0 Zn Zn25 1 0.617 0.117 0.735 1.0 S S26 1 0.327 0.016 0.342 1.0 S S27 1 0.673 0.984 0.658 1.0 S S28 1 0.173 0.516 0.689 1.0 S S29 1 0.827 0.484 0.311 1.0 S S30 1 0.016 0.673 0.689 1.0 S S31 1 0.984 0.327 0.311 1.0 S S32 1 0.516 0.827 0.342 1.0 S S33 1 0.484 0.173 0.658 1.0 S S34 1 0.040 0.877 0.500 1.0 S S35 1 0.377 0.540 0.500 1.0 S S36 1 0.877 0.377 0.838 1.0 S S37 1 0.540 0.040 0.162 1.0 S S38 1 0.960 0.123 0.500 1.0 S S39 1 0.623 0.460 0.500 1.0 S S40 1 0.123 0.623 0.162 1.0 S S41 1 0.460 0.960 0.838 1.0 S S42 1 0.112 0.112 0.224 1.0 S S43 1 0.888 0.888 0.776 1.0 S S44 1 0.388 0.612 0.001 1.0 S S45 1 0.612 0.388 0.999 1.0 S S46 1 0.112 0.888 0.001 1.0 S S47 1 0.888 0.112 0.999 1.0 S S48 1 0.612 0.612 0.224 1.0 S S49 1 0.388 0.388 0.776 1.0 S S50 1 0.750 0.750 0.000 1.0 S S51 1 0.250 0.250 0.000 1.0 S S52 1 0.250 0.750 0.500 1.0 S S53 1 0.750 0.250 0.500 1.0 [/CIF]

CuPHO4

R-3

trigonal

CuPHO4 crystallizes in the trigonal R-3 space group. Cu(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent P(1)O4 tetrahedra and edges with two equivalent Cu(1)O5 trigonal bipyramids. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with five equivalent Cu(1)O5 trigonal bipyramids. H(1) is bonded in a single-bond geometry to one O(2) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one P(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom.

CuPHO4 crystallizes in the trigonal R-3 space group. Cu(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent P(1)O4 tetrahedra and edges with two equivalent Cu(1)O5 trigonal bipyramids. The Cu(1)-O(1) bond length is 1.93 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Cu(1)-O(3) bond length. There is one shorter (1.92 Å) and one longer (2.37 Å) Cu(1)-O(4) bond length. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with five equivalent Cu(1)O5 trigonal bipyramids. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.52 Å. H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one P(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom.

[CIF] data_CuPHO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.489 _cell_length_b 9.489 _cell_length_c 9.489 _cell_angle_alpha 114.756 _cell_angle_beta 114.756 _cell_angle_gamma 114.756 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuPHO4 _chemical_formula_sum 'Cu6 P6 H6 O24' _cell_volume 488.566 _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 Cu Cu0 1 0.088 0.814 0.574 1.0 Cu Cu1 1 0.814 0.574 0.088 1.0 Cu Cu2 1 0.574 0.088 0.814 1.0 Cu Cu3 1 0.912 0.186 0.426 1.0 Cu Cu4 1 0.186 0.426 0.912 1.0 Cu Cu5 1 0.426 0.912 0.186 1.0 P P6 1 0.684 0.317 0.250 1.0 P P7 1 0.317 0.250 0.684 1.0 P P8 1 0.250 0.684 0.317 1.0 P P9 1 0.316 0.683 0.750 1.0 P P10 1 0.683 0.750 0.316 1.0 P P11 1 0.750 0.316 0.683 1.0 H H12 1 0.436 0.322 0.128 1.0 H H13 1 0.322 0.128 0.436 1.0 H H14 1 0.128 0.436 0.322 1.0 H H15 1 0.564 0.678 0.872 1.0 H H16 1 0.678 0.872 0.564 1.0 H H17 1 0.872 0.564 0.678 1.0 O O18 1 0.871 0.553 0.490 1.0 O O19 1 0.553 0.490 0.871 1.0 O O20 1 0.490 0.871 0.553 1.0 O O21 1 0.129 0.447 0.510 1.0 O O22 1 0.447 0.510 0.129 1.0 O O23 1 0.510 0.129 0.447 1.0 O O24 1 0.452 0.230 0.142 1.0 O O25 1 0.230 0.142 0.452 1.0 O O26 1 0.142 0.452 0.230 1.0 O O27 1 0.548 0.770 0.858 1.0 O O28 1 0.770 0.858 0.548 1.0 O O29 1 0.858 0.548 0.770 1.0 O O30 1 0.663 0.149 0.254 1.0 O O31 1 0.149 0.254 0.663 1.0 O O32 1 0.254 0.663 0.149 1.0 O O33 1 0.337 0.851 0.746 1.0 O O34 1 0.851 0.746 0.337 1.0 O O35 1 0.746 0.337 0.851 1.0 O O36 1 0.731 0.320 0.117 1.0 O O37 1 0.320 0.117 0.731 1.0 O O38 1 0.117 0.731 0.320 1.0 O O39 1 0.269 0.680 0.883 1.0 O O40 1 0.680 0.883 0.269 1.0 O O41 1 0.883 0.269 0.680 1.0 [/CIF]

Nd2PtZnO6

P2_1/c

monoclinic

Nd2PtZnO6 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Pt(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form PtO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. Zn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent Pt(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), one Pt(1), and one Zn(1) atom to form distorted corner-sharing ONd2ZnPt trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Pt(1), and one Zn(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Pt(1), and one Zn(1) atom.

Nd2PtZnO6 crystallizes in the monoclinic P2_1/c space group. Nd(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 (2.34 Å) and one longer (2.42 Å) Nd(1)-O(1) bond length. There are a spread of Nd(1)-O(2) bond distances ranging from 2.41-2.79 Å. There are a spread of Nd(1)-O(3) bond distances ranging from 2.40-2.77 Å. Pt(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form PtO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. Both Pt(1)-O(1) bond lengths are 2.06 Å. Both Pt(1)-O(2) bond lengths are 2.06 Å. Both Pt(1)-O(3) bond lengths are 2.06 Å. Zn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent Pt(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. Both Zn(1)-O(1) bond lengths are 2.09 Å. Both Zn(1)-O(2) bond lengths are 2.14 Å. Both Zn(1)-O(3) bond lengths are 2.13 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), one Pt(1), and one Zn(1) atom to form distorted corner-sharing ONd2ZnPt trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Pt(1), and one Zn(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Pt(1), and one Zn(1) atom.

[CIF] data_Nd2ZnPtO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.847 _cell_length_b 5.506 _cell_length_c 9.603 _cell_angle_alpha 55.287 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2ZnPtO6 _chemical_formula_sum 'Nd4 Zn2 Pt2 O12' _cell_volume 254.131 _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 0.431 0.232 0.749 1.0 Nd Nd1 1 0.569 0.768 0.251 1.0 Nd Nd2 1 0.931 0.768 0.751 1.0 Nd Nd3 1 0.069 0.232 0.249 1.0 Zn Zn4 1 0.000 0.500 0.500 1.0 Zn Zn5 1 0.500 0.500 0.000 1.0 Pt Pt6 1 0.000 0.000 0.000 1.0 Pt Pt7 1 0.500 0.000 0.500 1.0 O O8 1 0.035 0.355 0.752 1.0 O O9 1 0.965 0.645 0.248 1.0 O O10 1 0.535 0.645 0.748 1.0 O O11 1 0.465 0.355 0.252 1.0 O O12 1 0.705 0.867 0.944 1.0 O O13 1 0.295 0.133 0.056 1.0 O O14 1 0.205 0.133 0.556 1.0 O O15 1 0.795 0.867 0.444 1.0 O O16 1 0.195 0.752 0.947 1.0 O O17 1 0.805 0.248 0.053 1.0 O O18 1 0.695 0.248 0.553 1.0 O O19 1 0.305 0.752 0.447 1.0 [/CIF]

NaFe3Al6B3Si6O30F

R3m

trigonal

NaFe3Al6B3Si6O30F crystallizes in the trigonal R3m space group. Na(1) is bonded in a 9-coordinate geometry to three equivalent O(4), three equivalent O(6), and three equivalent O(7) atoms. Fe(1) is bonded to one O(5), two equivalent O(3), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Al(1)O6 octahedra. Al(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form AlO6 octahedra that share a cornercorner with one Al(1)O6 octahedra, corners with three equivalent Si(1)O4 tetrahedra, an edgeedge with one Fe(1)O5F octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. B(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(1) atoms. Si(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Fe(1)O5F octahedra, corners with three equivalent Al(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Al(1), and one Si(1) atom. In the second O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Fe(1), and one B(1) atom. In the third O site, O(5) is bonded in a T-shaped geometry to one Fe(1) and two equivalent Al(1) atoms. In the fourth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1) and two equivalent Si(1) atoms. In the fifth O site, O(7) is bonded in a 2-coordinate geometry to one Na(1) and two equivalent Si(1) atoms. In the sixth O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(1) atom. In the seventh O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one Si(1) atom. F(1) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms.

NaFe3Al6B3Si6O30F crystallizes in the trigonal R3m space group. Na(1) is bonded in a 9-coordinate geometry to three equivalent O(4), three equivalent O(6), and three equivalent O(7) atoms. All Na(1)-O(4) bond lengths are 2.58 Å. All Na(1)-O(6) bond lengths are 2.80 Å. All Na(1)-O(7) bond lengths are 2.73 Å. Fe(1) is bonded to one O(5), two equivalent O(3), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Al(1)O6 octahedra. The Fe(1)-O(5) bond length is 1.92 Å. Both Fe(1)-O(3) bond lengths are 2.04 Å. Both Fe(1)-O(4) bond lengths are 2.05 Å. The Fe(1)-F(1) bond length is 2.20 Å. Al(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form AlO6 octahedra that share a cornercorner with one Al(1)O6 octahedra, corners with three equivalent Si(1)O4 tetrahedra, an edgeedge with one Fe(1)O5F octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. The Al(1)-O(3) bond length is 1.94 Å. The Al(1)-O(5) bond length is 1.90 Å. There is one shorter (1.91 Å) and one longer (1.95 Å) Al(1)-O(1) bond length. There is one shorter (1.90 Å) and one longer (2.01 Å) Al(1)-O(2) bond length. B(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(1) atoms. The B(1)-O(4) bond length is 1.40 Å. Both B(1)-O(1) bond lengths are 1.38 Å. Si(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Fe(1)O5F octahedra, corners with three equivalent Al(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. The Si(1)-O(2) bond length is 1.62 Å. The Si(1)-O(3) bond length is 1.63 Å. The Si(1)-O(6) bond length is 1.64 Å. The Si(1)-O(7) bond length is 1.64 Å. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Al(1), and one Si(1) atom. In the second O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Fe(1), and one B(1) atom. In the third O site, O(5) is bonded in a T-shaped geometry to one Fe(1) and two equivalent Al(1) atoms. In the fourth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1) and two equivalent Si(1) atoms. In the fifth O site, O(7) is bonded in a 2-coordinate geometry to one Na(1) and two equivalent Si(1) atoms. In the sixth O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(1) atom. In the seventh O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one Si(1) atom. F(1) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms.

[CIF] data_NaAl6Fe3Si6B3O30F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.567 _cell_length_b 9.567 _cell_length_c 9.567 _cell_angle_alpha 113.733 _cell_angle_beta 113.733 _cell_angle_gamma 113.733 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAl6Fe3Si6B3O30F _chemical_formula_sum 'Na1 Al6 Fe3 Si6 B3 O30 F1' _cell_volume 542.388 _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 0.782 0.782 0.782 1.0 Al Al1 1 0.436 0.095 0.654 1.0 Al Al2 1 0.654 0.436 0.095 1.0 Al Al3 1 0.436 0.654 0.095 1.0 Al Al4 1 0.654 0.095 0.436 1.0 Al Al5 1 0.095 0.654 0.436 1.0 Al Al6 1 0.095 0.436 0.654 1.0 Fe Fe7 1 0.451 0.245 0.451 1.0 Fe Fe8 1 0.245 0.451 0.451 1.0 Fe Fe9 1 0.451 0.451 0.245 1.0 Si Si10 1 0.194 0.003 0.811 1.0 Si Si11 1 0.811 0.194 0.003 1.0 Si Si12 1 0.003 0.194 0.811 1.0 Si Si13 1 0.194 0.811 0.003 1.0 Si Si14 1 0.811 0.003 0.194 1.0 Si Si15 1 0.003 0.811 0.194 1.0 B B16 1 0.435 0.435 0.768 1.0 B B17 1 0.435 0.768 0.435 1.0 B B18 1 0.768 0.435 0.435 1.0 O O19 1 0.349 0.829 0.499 1.0 O O20 1 0.829 0.499 0.349 1.0 O O21 1 0.499 0.349 0.829 1.0 O O22 1 0.499 0.829 0.349 1.0 O O23 1 0.829 0.349 0.499 1.0 O O24 1 0.349 0.499 0.829 1.0 O O25 1 0.639 0.212 0.925 1.0 O O26 1 0.212 0.925 0.639 1.0 O O27 1 0.925 0.639 0.212 1.0 O O28 1 0.925 0.212 0.639 1.0 O O29 1 0.212 0.639 0.925 1.0 O O30 1 0.639 0.925 0.212 1.0 O O31 1 0.031 0.415 0.230 1.0 O O32 1 0.415 0.230 0.031 1.0 O O33 1 0.230 0.031 0.415 1.0 O O34 1 0.230 0.415 0.031 1.0 O O35 1 0.415 0.031 0.230 1.0 O O36 1 0.454 0.454 0.638 1.0 O O37 1 0.638 0.454 0.454 1.0 O O38 1 0.454 0.638 0.454 1.0 O O39 1 0.208 0.608 0.608 1.0 O O40 1 0.608 0.208 0.608 1.0 O O41 1 0.608 0.608 0.208 1.0 O O42 1 0.834 0.834 0.113 1.0 O O43 1 0.113 0.834 0.834 1.0 O O44 1 0.834 0.113 0.834 1.0 O O45 1 0.739 0.012 0.012 1.0 O O46 1 0.012 0.739 0.012 1.0 O O47 1 0.012 0.012 0.739 1.0 O O48 1 0.031 0.230 0.415 1.0 F F49 1 0.230 0.230 0.230 1.0 [/CIF]

Li3Cu3(PO4)2

P1

triclinic

Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. In the second P site, P(2) 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 two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cu(3), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Cu(1), one Cu(2), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one P(2) atom to form OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(5)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Cu(2), one Cu(3), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Cu(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Cu(3), and one P(2) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the eighth O site, O(8) is bonded to one Li(3), one Cu(2), one Cu(3), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(5)LiCu2P tetrahedra.

Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(1)-O(1) bond length is 2.05 Å. The Li(1)-O(2) bond length is 2.00 Å. The Li(1)-O(4) bond length is 2.06 Å. The Li(1)-O(7) bond length is 2.08 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(2)-O(1) bond length is 2.00 Å. The Li(2)-O(3) bond length is 1.98 Å. The Li(2)-O(4) bond length is 2.00 Å. The Li(2)-O(5) bond length is 1.94 Å. In the third Li site, Li(3) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(3)-O(2) bond length is 2.00 Å. The Li(3)-O(6) bond length is 1.97 Å. The Li(3)-O(7) bond length is 1.99 Å. The Li(3)-O(8) bond length is 2.00 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Cu(1)-O(2) bond length is 2.16 Å. The Cu(1)-O(3) bond length is 2.15 Å. The Cu(1)-O(4) bond length is 2.06 Å. The Cu(1)-O(6) bond length is 2.09 Å. In the second Cu site, Cu(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Cu(2)-O(3) bond length is 2.06 Å. The Cu(2)-O(5) bond length is 2.25 Å. The Cu(2)-O(6) bond length is 2.15 Å. The Cu(2)-O(8) bond length is 2.05 Å. In the third Cu site, Cu(3) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Cu(3)-O(1) bond length is 2.15 Å. The Cu(3)-O(5) bond length is 2.09 Å. The Cu(3)-O(7) bond length is 2.07 Å. The Cu(3)-O(8) bond length is 2.11 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(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(8) bond length is 1.57 Å. In the second P site, P(2) 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 two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. The P(2)-O(4) bond length is 1.57 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.56 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cu(3), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Cu(1), one Cu(2), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one P(2) atom to form OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(5)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Cu(2), one Cu(3), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Cu(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Cu(3), and one P(2) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the eighth O site, O(8) is bonded to one Li(3), one Cu(2), one Cu(3), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(5)LiCu2P tetrahedra.

[CIF] data_Li3Cu3(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.116 _cell_length_b 5.406 _cell_length_c 6.243 _cell_angle_alpha 90.150 _cell_angle_beta 90.076 _cell_angle_gamma 90.324 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Cu3(PO4)2 _chemical_formula_sum 'Li3 Cu3 P2 O8' _cell_volume 172.634 _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 0.494 0.155 0.000 1.0 Li Li1 1 0.996 0.327 0.752 1.0 Li Li2 1 0.493 0.674 0.254 1.0 Cu Cu3 1 0.493 0.664 0.739 1.0 Cu Cu4 1 0.994 0.817 0.500 1.0 Cu Cu5 1 0.005 0.332 0.251 1.0 P P6 1 0.999 0.831 0.000 1.0 P P7 1 0.498 0.181 0.500 1.0 O O8 1 0.889 0.099 0.988 1.0 O O9 1 0.302 0.831 0.011 1.0 O O10 1 0.906 0.679 0.800 1.0 O O11 1 0.382 0.299 0.709 1.0 O O12 1 0.801 0.190 0.512 1.0 O O13 1 0.404 0.905 0.488 1.0 O O14 1 0.407 0.318 0.294 1.0 O O15 1 0.879 0.699 0.202 1.0 [/CIF]

Zr2ON2

Pm

monoclinic

Zr2ON2 crystallizes in the monoclinic Pm space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(6), two equivalent N(7), one O(3), and two equivalent O(1) atoms to form distorted ZrN4O3 pentagonal bipyramids that share corners with two equivalent Zr(5)N6O pentagonal bipyramids, edges with two equivalent Zr(1)N4O3 pentagonal bipyramids, and edges with two equivalent Zr(8)N5O2 pentagonal bipyramids. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one N(8), two equivalent N(2), one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the third Zr site, Zr(3) is bonded in a 8-coordinate geometry to one N(4), two equivalent N(1), two equivalent N(3), one O(2), and two equivalent O(3) atoms. In the fourth Zr site, Zr(4) is bonded to one N(2), two equivalent N(3), two equivalent N(5), one O(2), and one O(4) atom to form distorted ZrN5O2 pentagonal bipyramids that share corners with two equivalent Zr(8)N5O2 pentagonal bipyramids, edges with two equivalent Zr(4)N5O2 pentagonal bipyramids, and edges with two equivalent Zr(5)N6O pentagonal bipyramids. In the fifth Zr site, Zr(5) is bonded to one N(5), one N(6), two equivalent N(2), two equivalent N(4), and one O(3) atom to form distorted ZrN6O pentagonal bipyramids that share corners with two equivalent Zr(1)N4O3 pentagonal bipyramids, edges with two equivalent Zr(4)N5O2 pentagonal bipyramids, and edges with two equivalent Zr(5)N6O pentagonal bipyramids. In the sixth Zr site, Zr(6) is bonded in a 8-coordinate geometry to one N(3), one N(6), two equivalent N(4), two equivalent N(7), and two equivalent O(4) atoms. In the seventh Zr site, Zr(7) is bonded in a 8-coordinate geometry to two equivalent N(5), two equivalent N(6), two equivalent N(8), one O(1), and one O(4) atom. In the eighth Zr site, Zr(8) is bonded to one N(7), two equivalent N(1), two equivalent N(8), one O(2), and one O(4) atom to form distorted ZrN5O2 pentagonal bipyramids that share corners with two equivalent Zr(4)N5O2 pentagonal bipyramids, edges with two equivalent Zr(1)N4O3 pentagonal bipyramids, and edges with two equivalent Zr(8)N5O2 pentagonal bipyramids. There are eight inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1), two equivalent Zr(3), and two equivalent Zr(8) atoms to form NZr5 square pyramids that share corners with two equivalent N(3)Zr5 square pyramids, corners with two equivalent O(1)Zr5 square pyramids, corners with two equivalent N(4)Zr5 trigonal bipyramids, corners with two equivalent N(8)Zr5 trigonal bipyramids, corners with two equivalent O(3)Zr5 trigonal bipyramids, an edgeedge with one N(3)Zr5 square pyramid, edges with two equivalent N(1)Zr5 square pyramids, edges with two equivalent N(7)Zr5 square pyramids, an edgeedge with one N(8)Zr5 trigonal bipyramid, and a faceface with one O(3)Zr5 trigonal bipyramid. In the second N site, N(2) is bonded to one Zr(4), two equivalent Zr(2), and two equivalent Zr(5) atoms to form NZr5 square pyramids that share corners with two equivalent N(3)Zr5 square pyramids, corners with two equivalent O(1)Zr5 square pyramids, corners with two equivalent N(4)Zr5 trigonal bipyramids, corners with two equivalent N(8)Zr5 trigonal bipyramids, an edgeedge with one O(1)Zr5 square pyramid, edges with two equivalent N(2)Zr5 square pyramids, edges with two equivalent N(5)Zr5 square pyramids, an edgeedge with one N(4)Zr5 trigonal bipyramid, and edges with two equivalent O(3)Zr5 trigonal bipyramids. In the third N site, N(3) is bonded to one Zr(6), two equivalent Zr(3), and two equivalent Zr(4) atoms to form NZr5 square pyramids that share corners with two equivalent N(1)Zr5 square pyramids, corners with two equivalent N(2)Zr5 square pyramids, corners with two equivalent N(5)Zr5 square pyramids, corners with two equivalent N(7)Zr5 square pyramids, corners with two equivalent O(3)Zr5 trigonal bipyramids, an edgeedge with one N(1)Zr5 square pyramid, an edgeedge with one N(5)Zr5 square pyramid, edges with two equivalent N(3)Zr5 square pyramids, an edgeedge with one O(3)Zr5 trigonal bipyramid, and edges with two equivalent N(4)Zr5 trigonal bipyramids. In the fourth N site, N(4) is bonded to one Zr(3), two equivalent Zr(5), and two equivalent Zr(6) atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent N(1)Zr5 square pyramids, corners with two equivalent N(2)Zr5 square pyramids, corners with two equivalent N(5)Zr5 square pyramids, corners with two equivalent N(7)Zr5 square pyramids, an edgeedge with one N(2)Zr5 square pyramid, an edgeedge with one N(7)Zr5 square pyramid, edges with two equivalent N(3)Zr5 square pyramids, edges with two equivalent N(4)Zr5 trigonal bipyramids, and edges with two equivalent O(3)Zr5 trigonal bipyramids. In the fifth N site, N(5) is bonded to one Zr(5), two equivalent Zr(4), and two equivalent Zr(7) atoms to form NZr5 square pyramids that share corners with two equivalent N(3)Zr5 square pyramids, corners with two equivalent O(1)Zr5 square pyramids, a cornercorner with one O(3)Zr5 trigonal bipyramid, corners with two equivalent N(4)Zr5 trigonal bipyramids, corners with two equivalent N(8)Zr5 trigonal bipyramids, an edgeedge with one N(3)Zr5 square pyramid, edges with two equivalent N(2)Zr5 square pyramids, edges with two equivalent N(5)Zr5 square pyramids, and an edgeedge with one N(8)Zr5 trigonal bipyramid. In the sixth N site, N(6) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(5), one Zr(6), and two equivalent Zr(7) atoms. In the seventh N site, N(7) is bonded to one Zr(8), two equivalent Zr(1), and two equivalent Zr(6) atoms to form distorted NZr5 square pyramids that share corners with two equivalent N(3)Zr5 square pyramids, corners with two equivalent O(1)Zr5 square pyramids, corners with two equivalent N(4)Zr5 trigonal bipyramids, corners with two equivalent N(8)Zr5 trigonal bipyramids, corners with two equivalent O(3)Zr5 trigonal bipyramids, an edgeedge with one O(1)Zr5 square pyramid, edges with two equivalent N(1)Zr5 square pyramids, edges with two equivalent N(7)Zr5 square pyramids, and an edgeedge with one N(4)Zr5 trigonal bipyramid. In the eighth N site, N(8) is bonded to one Zr(2), two equivalent Zr(7), and two equivalent Zr(8) atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent N(1)Zr5 square pyramids, corners with two equivalent N(2)Zr5 square pyramids, corners with two equivalent N(5)Zr5 square pyramids, corners with two equivalent N(7)Zr5 square pyramids, a cornercorner with one O(3)Zr5 trigonal bipyramid, an edgeedge with one N(1)Zr5 square pyramid, an edgeedge with one N(5)Zr5 square pyramid, edges with two equivalent O(1)Zr5 square pyramids, and edges with two equivalent N(8)Zr5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Zr(7), two equivalent Zr(1), and two equivalent Zr(2) atoms to form OZr5 square pyramids that share corners with two equivalent N(1)Zr5 square pyramids, corners with two equivalent N(2)Zr5 square pyramids, corners with two equivalent N(5)Zr5 square pyramids, corners with two equivalent N(7)Zr5 square pyramids, an edgeedge with one N(2)Zr5 square pyramid, an edgeedge with one N(7)Zr5 square pyramid, edges with two equivalent O(1)Zr5 square pyramids, edges with two equivalent N(8)Zr5 trigonal bipyramids, and edges with two equivalent O(3)Zr5 trigonal bipyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(4), one Zr(8), and two equivalent Zr(2) atoms. In the third O site, O(3) is bonded to one Zr(1), one Zr(2), one Zr(5), and two equivalent Zr(3) atoms to form distorted OZr5 trigonal bipyramids that share a cornercorner with one N(5)Zr5 square pyramid, corners with two equivalent N(1)Zr5 square pyramids, corners with two equivalent N(3)Zr5 square pyramids, corners with two equivalent N(7)Zr5 square pyramids, a cornercorner with one N(8)Zr5 trigonal bipyramid, corners with two equivalent O(3)Zr5 trigonal bipyramids, an edgeedge with one N(3)Zr5 square pyramid, edges with two equivalent N(2)Zr5 square pyramids, edges with two equivalent O(1)Zr5 square pyramids, edges with two equivalent N(4)Zr5 trigonal bipyramids, and a faceface with one N(1)Zr5 square pyramid. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Zr(4), one Zr(7), one Zr(8), and two equivalent Zr(6) atoms.

Zr2ON2 crystallizes in the monoclinic Pm space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(6), two equivalent N(7), one O(3), and two equivalent O(1) atoms to form distorted ZrN4O3 pentagonal bipyramids that share corners with two equivalent Zr(5)N6O pentagonal bipyramids, edges with two equivalent Zr(1)N4O3 pentagonal bipyramids, and edges with two equivalent Zr(8)N5O2 pentagonal bipyramids. The Zr(1)-N(1) bond length is 2.23 Å. The Zr(1)-N(6) bond length is 2.27 Å. Both Zr(1)-N(7) bond lengths are 2.16 Å. The Zr(1)-O(3) bond length is 2.28 Å. Both Zr(1)-O(1) bond lengths are 2.32 Å. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one N(8), two equivalent N(2), one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Zr(2)-N(8) bond length is 2.26 Å. Both Zr(2)-N(2) bond lengths are 2.29 Å. The Zr(2)-O(3) bond length is 2.65 Å. Both Zr(2)-O(1) bond lengths are 2.30 Å. Both Zr(2)-O(2) bond lengths are 2.25 Å. In the third Zr site, Zr(3) is bonded in a 8-coordinate geometry to one N(4), two equivalent N(1), two equivalent N(3), one O(2), and two equivalent O(3) atoms. The Zr(3)-N(4) bond length is 2.23 Å. Both Zr(3)-N(1) bond lengths are 2.35 Å. Both Zr(3)-N(3) bond lengths are 2.26 Å. The Zr(3)-O(2) bond length is 2.82 Å. Both Zr(3)-O(3) bond lengths are 2.34 Å. In the fourth Zr site, Zr(4) is bonded to one N(2), two equivalent N(3), two equivalent N(5), one O(2), and one O(4) atom to form distorted ZrN5O2 pentagonal bipyramids that share corners with two equivalent Zr(8)N5O2 pentagonal bipyramids, edges with two equivalent Zr(4)N5O2 pentagonal bipyramids, and edges with two equivalent Zr(5)N6O pentagonal bipyramids. The Zr(4)-N(2) bond length is 2.26 Å. Both Zr(4)-N(3) bond lengths are 2.28 Å. Both Zr(4)-N(5) bond lengths are 2.19 Å. The Zr(4)-O(2) bond length is 2.33 Å. The Zr(4)-O(4) bond length is 2.28 Å. In the fifth Zr site, Zr(5) is bonded to one N(5), one N(6), two equivalent N(2), two equivalent N(4), and one O(3) atom to form distorted ZrN6O pentagonal bipyramids that share corners with two equivalent Zr(1)N4O3 pentagonal bipyramids, edges with two equivalent Zr(4)N5O2 pentagonal bipyramids, and edges with two equivalent Zr(5)N6O pentagonal bipyramids. The Zr(5)-N(5) bond length is 2.25 Å. The Zr(5)-N(6) bond length is 2.23 Å. Both Zr(5)-N(2) bond lengths are 2.23 Å. Both Zr(5)-N(4) bond lengths are 2.28 Å. The Zr(5)-O(3) bond length is 2.38 Å. In the sixth Zr site, Zr(6) is bonded in a 8-coordinate geometry to one N(3), one N(6), two equivalent N(4), two equivalent N(7), and two equivalent O(4) atoms. The Zr(6)-N(3) bond length is 2.30 Å. The Zr(6)-N(6) bond length is 2.70 Å. Both Zr(6)-N(4) bond lengths are 2.26 Å. Both Zr(6)-N(7) bond lengths are 2.35 Å. Both Zr(6)-O(4) bond lengths are 2.31 Å. In the seventh Zr site, Zr(7) is bonded in a 8-coordinate geometry to two equivalent N(5), two equivalent N(6), two equivalent N(8), one O(1), and one O(4) atom. Both Zr(7)-N(5) bond lengths are 2.32 Å. Both Zr(7)-N(6) bond lengths are 2.29 Å. Both Zr(7)-N(8) bond lengths are 2.32 Å. The Zr(7)-O(1) bond length is 2.31 Å. The Zr(7)-O(4) bond length is 2.78 Å. In the eighth Zr site, Zr(8) is bonded to one N(7), two equivalent N(1), two equivalent N(8), one O(2), and one O(4) atom to form distorted ZrN5O2 pentagonal bipyramids that share corners with two equivalent Zr(4)N5O2 pentagonal bipyramids, edges with two equivalent Zr(1)N4O3 pentagonal bipyramids, and edges with two equivalent Zr(8)N5O2 pentagonal bipyramids. The Zr(8)-N(7) bond length is 2.27 Å. Both Zr(8)-N(1) bond lengths are 2.21 Å. Both Zr(8)-N(8) bond lengths are 2.28 Å. The Zr(8)-O(2) bond length is 2.27 Å. The Zr(8)-O(4) bond length is 2.29 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1), two equivalent Zr(3), and two equivalent Zr(8) atoms to form NZr5 square pyramids that share corners with two equivalent N(3)Zr5 square pyramids, corners with two equivalent O(1)Zr5 square pyramids, corners with two equivalent N(4)Zr5 trigonal bipyramids, corners with two equivalent N(8)Zr5 trigonal bipyramids, corners with two equivalent O(3)Zr5 trigonal bipyramids, an edgeedge with one N(3)Zr5 square pyramid, edges with two equivalent N(1)Zr5 square pyramids, edges with two equivalent N(7)Zr5 square pyramids, an edgeedge with one N(8)Zr5 trigonal bipyramid, and a faceface with one O(3)Zr5 trigonal bipyramid. In the second N site, N(2) is bonded to one Zr(4), two equivalent Zr(2), and two equivalent Zr(5) atoms to form NZr5 square pyramids that share corners with two equivalent N(3)Zr5 square pyramids, corners with two equivalent O(1)Zr5 square pyramids, corners with two equivalent N(4)Zr5 trigonal bipyramids, corners with two equivalent N(8)Zr5 trigonal bipyramids, an edgeedge with one O(1)Zr5 square pyramid, edges with two equivalent N(2)Zr5 square pyramids, edges with two equivalent N(5)Zr5 square pyramids, an edgeedge with one N(4)Zr5 trigonal bipyramid, and edges with two equivalent O(3)Zr5 trigonal bipyramids. In the third N site, N(3) is bonded to one Zr(6), two equivalent Zr(3), and two equivalent Zr(4) atoms to form NZr5 square pyramids that share corners with two equivalent N(1)Zr5 square pyramids, corners with two equivalent N(2)Zr5 square pyramids, corners with two equivalent N(5)Zr5 square pyramids, corners with two equivalent N(7)Zr5 square pyramids, corners with two equivalent O(3)Zr5 trigonal bipyramids, an edgeedge with one N(1)Zr5 square pyramid, an edgeedge with one N(5)Zr5 square pyramid, edges with two equivalent N(3)Zr5 square pyramids, an edgeedge with one O(3)Zr5 trigonal bipyramid, and edges with two equivalent N(4)Zr5 trigonal bipyramids. In the fourth N site, N(4) is bonded to one Zr(3), two equivalent Zr(5), and two equivalent Zr(6) atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent N(1)Zr5 square pyramids, corners with two equivalent N(2)Zr5 square pyramids, corners with two equivalent N(5)Zr5 square pyramids, corners with two equivalent N(7)Zr5 square pyramids, an edgeedge with one N(2)Zr5 square pyramid, an edgeedge with one N(7)Zr5 square pyramid, edges with two equivalent N(3)Zr5 square pyramids, edges with two equivalent N(4)Zr5 trigonal bipyramids, and edges with two equivalent O(3)Zr5 trigonal bipyramids. In the fifth N site, N(5) is bonded to one Zr(5), two equivalent Zr(4), and two equivalent Zr(7) atoms to form NZr5 square pyramids that share corners with two equivalent N(3)Zr5 square pyramids, corners with two equivalent O(1)Zr5 square pyramids, a cornercorner with one O(3)Zr5 trigonal bipyramid, corners with two equivalent N(4)Zr5 trigonal bipyramids, corners with two equivalent N(8)Zr5 trigonal bipyramids, an edgeedge with one N(3)Zr5 square pyramid, edges with two equivalent N(2)Zr5 square pyramids, edges with two equivalent N(5)Zr5 square pyramids, and an edgeedge with one N(8)Zr5 trigonal bipyramid. In the sixth N site, N(6) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(5), one Zr(6), and two equivalent Zr(7) atoms. In the seventh N site, N(7) is bonded to one Zr(8), two equivalent Zr(1), and two equivalent Zr(6) atoms to form distorted NZr5 square pyramids that share corners with two equivalent N(3)Zr5 square pyramids, corners with two equivalent O(1)Zr5 square pyramids, corners with two equivalent N(4)Zr5 trigonal bipyramids, corners with two equivalent N(8)Zr5 trigonal bipyramids, corners with two equivalent O(3)Zr5 trigonal bipyramids, an edgeedge with one O(1)Zr5 square pyramid, edges with two equivalent N(1)Zr5 square pyramids, edges with two equivalent N(7)Zr5 square pyramids, and an edgeedge with one N(4)Zr5 trigonal bipyramid. In the eighth N site, N(8) is bonded to one Zr(2), two equivalent Zr(7), and two equivalent Zr(8) atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent N(1)Zr5 square pyramids, corners with two equivalent N(2)Zr5 square pyramids, corners with two equivalent N(5)Zr5 square pyramids, corners with two equivalent N(7)Zr5 square pyramids, a cornercorner with one O(3)Zr5 trigonal bipyramid, an edgeedge with one N(1)Zr5 square pyramid, an edgeedge with one N(5)Zr5 square pyramid, edges with two equivalent O(1)Zr5 square pyramids, and edges with two equivalent N(8)Zr5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Zr(7), two equivalent Zr(1), and two equivalent Zr(2) atoms to form OZr5 square pyramids that share corners with two equivalent N(1)Zr5 square pyramids, corners with two equivalent N(2)Zr5 square pyramids, corners with two equivalent N(5)Zr5 square pyramids, corners with two equivalent N(7)Zr5 square pyramids, an edgeedge with one N(2)Zr5 square pyramid, an edgeedge with one N(7)Zr5 square pyramid, edges with two equivalent O(1)Zr5 square pyramids, edges with two equivalent N(8)Zr5 trigonal bipyramids, and edges with two equivalent O(3)Zr5 trigonal bipyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(4), one Zr(8), and two equivalent Zr(2) atoms. In the third O site, O(3) is bonded to one Zr(1), one Zr(2), one Zr(5), and two equivalent Zr(3) atoms to form distorted OZr5 trigonal bipyramids that share a cornercorner with one N(5)Zr5 square pyramid, corners with two equivalent N(1)Zr5 square pyramids, corners with two equivalent N(3)Zr5 square pyramids, corners with two equivalent N(7)Zr5 square pyramids, a cornercorner with one N(8)Zr5 trigonal bipyramid, corners with two equivalent O(3)Zr5 trigonal bipyramids, an edgeedge with one N(3)Zr5 square pyramid, edges with two equivalent N(2)Zr5 square pyramids, edges with two equivalent O(1)Zr5 square pyramids, edges with two equivalent N(4)Zr5 trigonal bipyramids, and a faceface with one N(1)Zr5 square pyramid. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Zr(4), one Zr(7), one Zr(8), and two equivalent Zr(6) atoms.

[CIF] data_Zr2N2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.157 _cell_length_b 8.529 _cell_length_c 8.606 _cell_angle_alpha 89.703 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2N2O _chemical_formula_sum 'Zr8 N8 O4' _cell_volume 231.731 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.000 0.826 0.999 1.0 Zr Zr1 1 0.000 0.498 0.810 1.0 Zr Zr2 1 0.500 0.996 0.683 1.0 Zr Zr3 1 0.500 0.318 0.503 1.0 Zr Zr4 1 0.000 0.678 0.487 1.0 Zr Zr5 1 0.000 0.997 0.319 1.0 Zr Zr6 1 0.500 0.505 0.187 1.0 Zr Zr7 1 0.500 0.183 0.005 1.0 N N8 1 0.000 0.057 0.876 1.0 N N9 1 0.500 0.553 0.624 1.0 N N10 1 0.000 0.131 0.550 1.0 N N11 1 0.500 0.869 0.458 1.0 N N12 1 0.000 0.440 0.374 1.0 N N13 1 0.000 0.694 0.229 1.0 N N14 1 0.500 0.944 0.123 1.0 N N15 1 0.000 0.372 0.041 1.0 O O16 1 0.500 0.634 0.950 1.0 O O17 1 0.500 0.314 0.774 1.0 O O18 1 0.000 0.800 0.736 1.0 O O19 1 0.500 0.190 0.271 1.0 [/CIF]

KCaCl3

Cm

monoclinic

KCaCl3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. The structure consists of two 7440-09-7 atoms inside a CaCl3 framework. In the CaCl3 framework, Ca(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to two equivalent Ca(1) atoms. In the second Cl site, Cl(2) is bonded in a linear geometry to two equivalent Ca(1) atoms.

KCaCl3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. The structure consists of two 7440-09-7 atoms inside a CaCl3 framework. In the CaCl3 framework, Ca(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Both Ca(1)-Cl(2) bond lengths are 2.70 Å. There are two shorter (2.70 Å) and two longer (2.71 Å) Ca(1)-Cl(1) bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to two equivalent Ca(1) atoms. In the second Cl site, Cl(2) is bonded in a linear geometry to two equivalent Ca(1) atoms.

[CIF] data_KCaCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.407 _cell_length_b 5.407 _cell_length_c 5.407 _cell_angle_alpha 89.996 _cell_angle_beta 89.996 _cell_angle_gamma 90.022 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCaCl3 _chemical_formula_sum 'K1 Ca1 Cl3' _cell_volume 158.085 _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 0.998 0.998 0.000 1.0 Ca Ca1 1 0.498 0.498 0.515 1.0 Cl Cl2 1 0.999 0.496 0.517 1.0 Cl Cl3 1 0.507 0.507 0.015 1.0 Cl Cl4 1 0.496 0.999 0.517 1.0 [/CIF]

(K)2AuTaF6

Fm-3m

cubic

(K)2AuTaF6 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight 7440-09-7 atoms, four 7440-57-5 atoms, and four TaF6 clusters. In each TaF6 cluster, Ta(1) is bonded in an octahedral geometry to six equivalent F(1) atoms. F(1) is bonded in a single-bond geometry to one Ta(1) atom.

(K)2AuTaF6 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight 7440-09-7 atoms, four 7440-57-5 atoms, and four TaF6 clusters. In each TaF6 cluster, Ta(1) is bonded in an octahedral geometry to six equivalent F(1) atoms. All Ta(1)-F(1) bond lengths are 1.92 Å. F(1) is bonded in a single-bond geometry to one Ta(1) atom.

[CIF] data_K2TaAuF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.206 _cell_length_b 7.206 _cell_length_c 7.206 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TaAuF6 _chemical_formula_sum 'K2 Ta1 Au1 F6' _cell_volume 264.535 _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 Ta Ta2 1 0.000 0.000 0.000 1.0 Au Au3 1 0.500 0.500 0.500 1.0 F F4 1 0.811 0.189 0.189 1.0 F F5 1 0.189 0.189 0.811 1.0 F F6 1 0.189 0.811 0.811 1.0 F F7 1 0.189 0.811 0.189 1.0 F F8 1 0.811 0.189 0.811 1.0 F F9 1 0.811 0.811 0.189 1.0 [/CIF]

Li4CO4

I222

orthorhombic

Li4CO4 crystallizes in the orthorhombic I222 space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. C(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded in a 7-coordinate geometry to six equivalent Li(1) and one C(1) atom.

Li4CO4 crystallizes in the orthorhombic I222 space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are a spread of Li(1)-O(1) bond distances ranging from 1.97-2.29 Å. C(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. All C(1)-O(1) bond lengths are 1.42 Å. O(1) is bonded in a 7-coordinate geometry to six equivalent Li(1) and one C(1) atom.

[CIF] data_Li4CO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.965 _cell_length_b 4.965 _cell_length_c 4.965 _cell_angle_alpha 129.539 _cell_angle_beta 129.118 _cell_angle_gamma 74.483 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4CO4 _chemical_formula_sum 'Li4 C1 O4' _cell_volume 71.367 _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 0.855 0.451 0.017 1.0 Li Li1 1 0.566 0.549 0.404 1.0 Li Li2 1 0.434 0.837 0.983 1.0 Li Li3 1 0.145 0.163 0.596 1.0 C C4 1 0.000 0.000 0.000 1.0 O O5 1 0.084 0.702 1.000 1.0 O O6 1 0.703 0.085 0.000 1.0 O O7 1 0.916 0.915 0.618 1.0 O O8 1 0.297 0.298 0.382 1.0 [/CIF]

Na3CrCPO7

P2_1/m

monoclinic

Na3CrCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. Cr(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(6) atoms to form distorted CrO5 square pyramids 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), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O5 square pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Cr(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to two equivalent Na(2), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(2), one Cr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Cr(1), and one P(1) atom.

Na3CrCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(6) atoms. The Na(1)-O(2) bond length is 2.57 Å. The Na(1)-O(3) bond length is 2.37 Å. There is one shorter (2.46 Å) and one longer (2.84 Å) Na(1)-O(1) bond length. Both Na(1)-O(6) bond lengths are 2.50 Å. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. The Na(2)-O(1) bond length is 2.31 Å. The Na(2)-O(2) bond length is 2.71 Å. The Na(2)-O(3) bond length is 2.52 Å. The Na(2)-O(4) bond length is 2.43 Å. The Na(2)-O(5) bond length is 2.30 Å. There is one shorter (2.61 Å) and one longer (2.86 Å) Na(2)-O(6) bond length. Cr(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(6) atoms to form distorted CrO5 square pyramids that share corners with four equivalent P(1)O4 tetrahedra. The Cr(1)-O(2) bond length is 2.13 Å. The Cr(1)-O(4) bond length is 2.07 Å. The Cr(1)-O(5) bond length is 2.36 Å. Both Cr(1)-O(6) bond lengths are 2.11 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.32 Å. The C(1)-O(3) bond length is 1.29 Å. P(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O5 square pyramids. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(5) bond length is 1.54 Å. Both P(1)-O(6) bond lengths are 1.56 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Cr(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to two equivalent Na(2), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(2), one Cr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Cr(1), and one P(1) atom.

[CIF] data_Na3CrPCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.296 _cell_length_b 6.672 _cell_length_c 9.161 _cell_angle_alpha 90.001 _cell_angle_beta 91.497 _cell_angle_gamma 90.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3CrPCO7 _chemical_formula_sum 'Na6 Cr2 P2 C2 O14' _cell_volume 323.629 _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 C C0 1 0.718 0.750 0.946 1.0 C C1 1 0.282 0.250 0.054 1.0 Cr Cr2 1 0.768 0.750 0.644 1.0 Cr Cr3 1 0.231 0.250 0.356 1.0 Na Na4 1 0.783 0.250 0.913 1.0 Na Na5 1 0.217 0.750 0.087 1.0 Na Na6 1 0.247 0.002 0.737 1.0 Na Na7 1 0.247 0.498 0.737 1.0 Na Na8 1 0.753 0.502 0.263 1.0 Na Na9 1 0.753 0.998 0.263 1.0 O O10 1 0.246 0.250 0.913 1.0 O O11 1 0.754 0.750 0.087 1.0 O O12 1 0.916 0.750 0.862 1.0 O O13 1 0.084 0.250 0.138 1.0 O O14 1 0.493 0.750 0.887 1.0 O O15 1 0.507 0.250 0.113 1.0 O O16 1 0.393 0.250 0.564 1.0 O O17 1 0.607 0.750 0.436 1.0 O O18 1 0.192 0.750 0.569 1.0 O O19 1 0.808 0.250 0.431 1.0 O O20 1 0.769 0.064 0.676 1.0 O O21 1 0.769 0.436 0.676 1.0 O O22 1 0.231 0.564 0.324 1.0 O O23 1 0.231 0.936 0.324 1.0 P P24 1 0.689 0.250 0.582 1.0 P P25 1 0.311 0.750 0.418 1.0 [/CIF]

KMgP

P4/nmm

tetragonal

KMgP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a 5-coordinate geometry to five equivalent P(1) atoms. Mg(1) is bonded to four equivalent P(1) atoms to form a mixture of edge and corner-sharing MgP4 tetrahedra. P(1) is bonded in a 9-coordinate geometry to five equivalent K(1) and four equivalent Mg(1) atoms.

KMgP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a 5-coordinate geometry to five equivalent P(1) atoms. There are four shorter (3.41 Å) and one longer (3.43 Å) K(1)-P(1) bond length. Mg(1) is bonded to four equivalent P(1) atoms to form a mixture of edge and corner-sharing MgP4 tetrahedra. All Mg(1)-P(1) bond lengths are 2.63 Å. P(1) is bonded in a 9-coordinate geometry to five equivalent K(1) and four equivalent Mg(1) atoms.

[CIF] data_KMgP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.449 _cell_length_b 4.449 _cell_length_c 7.542 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMgP _chemical_formula_sum 'K2 Mg2 P2' _cell_volume 149.255 _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 0.750 0.750 0.360 1.0 K K1 1 0.250 0.250 0.640 1.0 Mg Mg2 1 0.750 0.250 0.000 1.0 Mg Mg3 1 0.250 0.750 0.000 1.0 P P4 1 0.750 0.750 0.815 1.0 P P5 1 0.250 0.250 0.185 1.0 [/CIF]

Ba3In4Cu3O12

I4/mcm

tetragonal

Ba3In4Cu3O12 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Cu(1), two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share faces with two equivalent Ba(2)O12 cuboctahedra and faces with eight equivalent In(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one Ba(1), 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 four equivalent O(3) atoms. In(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form InO6 octahedra that share corners with six equivalent In(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Cu(1), and two equivalent In(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Cu(1), one Cu(2), and two equivalent In(1) atoms.

Ba3In4Cu3O12 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Cu(1), two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. The Ba(1)-Cu(1) bond length is 3.05 Å. Both Ba(1)-O(1) bond lengths are 2.74 Å. Both Ba(1)-O(3) bond lengths are 3.01 Å. All Ba(1)-O(2) bond lengths are 3.05 Å. In the second Ba site, Ba(2) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share faces with two equivalent Ba(2)O12 cuboctahedra and faces with eight equivalent In(1)O6 octahedra. All Ba(2)-O(1) bond lengths are 3.32 Å. All Ba(2)-O(2) bond lengths are 3.13 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one Ba(1), two equivalent O(1), and two equivalent O(3) atoms. Both Cu(1)-O(1) bond lengths are 2.01 Å. Both Cu(1)-O(3) bond lengths are 1.97 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. All Cu(2)-O(3) bond lengths are 1.97 Å. In(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form InO6 octahedra that share corners with six equivalent In(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-17°. Both In(1)-O(1) bond lengths are 2.18 Å. Both In(1)-O(2) bond lengths are 2.12 Å. Both In(1)-O(3) bond lengths are 2.27 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Cu(1), and two equivalent In(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Cu(1), one Cu(2), and two equivalent In(1) atoms.

[CIF] data_Ba3In4(CuO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.730 _cell_length_b 9.730 _cell_length_c 9.730 _cell_angle_alpha 101.336 _cell_angle_beta 101.336 _cell_angle_gamma 127.365 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3In4(CuO4)3 _chemical_formula_sum 'Ba6 In8 Cu6 O24' _cell_volume 656.245 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.280 0.780 0.059 1.0 Ba Ba1 1 0.220 0.280 0.500 1.0 Ba Ba2 1 0.720 0.220 0.941 1.0 Ba Ba3 1 0.000 0.000 0.000 1.0 Ba Ba4 1 0.780 0.720 0.500 1.0 Ba Ba5 1 0.500 0.500 0.000 1.0 In In6 1 0.007 0.250 0.757 1.0 In In7 1 0.993 0.750 0.243 1.0 In In8 1 0.250 0.493 0.243 1.0 In In9 1 0.750 0.507 0.757 1.0 In In10 1 0.507 0.750 0.757 1.0 In In11 1 0.750 0.993 0.243 1.0 In In12 1 0.493 0.250 0.243 1.0 In In13 1 0.250 0.007 0.757 1.0 Cu Cu14 1 0.395 0.105 0.500 1.0 Cu Cu15 1 0.105 0.605 0.710 1.0 Cu Cu16 1 0.605 0.895 0.500 1.0 Cu Cu17 1 0.250 0.750 0.500 1.0 Cu Cu18 1 0.895 0.395 0.290 1.0 Cu Cu19 1 0.750 0.250 0.500 1.0 O O20 1 0.769 0.498 0.267 1.0 O O21 1 0.620 0.620 0.740 1.0 O O22 1 0.998 0.269 0.267 1.0 O O23 1 0.660 0.160 0.275 1.0 O O24 1 0.380 0.380 0.260 1.0 O O25 1 0.340 0.840 0.725 1.0 O O26 1 0.120 0.120 0.740 1.0 O O27 1 0.269 0.002 0.271 1.0 O O28 1 0.002 0.731 0.733 1.0 O O29 1 0.385 0.660 0.500 1.0 O O30 1 0.880 0.880 0.260 1.0 O O31 1 0.498 0.231 0.729 1.0 O O32 1 0.502 0.769 0.271 1.0 O O33 1 0.160 0.885 0.500 1.0 O O34 1 0.620 0.880 0.000 1.0 O O35 1 0.120 0.380 0.000 1.0 O O36 1 0.380 0.120 0.000 1.0 O O37 1 0.115 0.615 0.275 1.0 O O38 1 0.615 0.340 0.500 1.0 O O39 1 0.885 0.385 0.725 1.0 O O40 1 0.840 0.115 0.500 1.0 O O41 1 0.731 0.998 0.729 1.0 O O42 1 0.880 0.620 0.000 1.0 O O43 1 0.231 0.502 0.733 1.0 [/CIF]

CaV2(PO5)2

P1

triclinic

CaV2(PO5)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(15), one O(17), one O(19), one O(20), one O(4), and one O(6) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(13), one O(14), one O(16), one O(18), one O(3), and one O(5) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(15), one O(18), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the second V site, V(2) is bonded to one O(11), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-44°. In the third V site, V(3) is bonded to one O(16), one O(17), one O(19), one O(5), one O(8), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the fourth V site, V(4) is bonded to one O(13), one O(14), one O(2), one O(20), one O(4), and one O(7) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-44°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(15), and one O(17) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-60°. In the second P site, P(2) is bonded to one O(12), one O(16), one O(18), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. In the third P site, P(3) is bonded to one O(1), one O(20), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-58°. In the fourth P site, P(4) is bonded to one O(10), one O(14), one O(19), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-61°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(2), one V(1), and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(2), one V(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(4), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(2), one V(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ca(1), one V(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ca(1), one V(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(2), one V(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Ca(2), one V(4), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(4), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Ca(1), one V(1), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(3), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Ca(1), one V(3), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Ca(2), one V(1), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Ca(1), one V(3), and one P(4) atom. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Ca(1), one V(4), and one P(3) atom.

CaV2(PO5)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(15), one O(17), one O(19), one O(20), one O(4), and one O(6) atom. The Ca(1)-O(10) bond length is 2.73 Å. The Ca(1)-O(12) bond length is 2.64 Å. The Ca(1)-O(15) bond length is 2.39 Å. The Ca(1)-O(17) bond length is 2.37 Å. The Ca(1)-O(19) bond length is 2.77 Å. The Ca(1)-O(20) bond length is 2.45 Å. The Ca(1)-O(4) bond length is 2.71 Å. The Ca(1)-O(6) bond length is 2.32 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(13), one O(14), one O(16), one O(18), one O(3), and one O(5) atom. The Ca(2)-O(1) bond length is 2.74 Å. The Ca(2)-O(11) bond length is 2.67 Å. The Ca(2)-O(13) bond length is 2.74 Å. The Ca(2)-O(14) bond length is 2.50 Å. The Ca(2)-O(16) bond length is 2.42 Å. The Ca(2)-O(18) bond length is 2.35 Å. The Ca(2)-O(3) bond length is 2.32 Å. The Ca(2)-O(5) bond length is 2.76 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(15), one O(18), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. The V(1)-O(1) bond length is 2.00 Å. The V(1)-O(10) bond length is 2.04 Å. The V(1)-O(15) bond length is 2.04 Å. The V(1)-O(18) bond length is 2.16 Å. The V(1)-O(8) bond length is 2.00 Å. The V(1)-O(9) bond length is 1.69 Å. In the second V site, V(2) is bonded to one O(11), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-44°. The V(2)-O(11) bond length is 2.00 Å. The V(2)-O(12) bond length is 2.09 Å. The V(2)-O(2) bond length is 2.05 Å. The V(2)-O(3) bond length is 2.08 Å. The V(2)-O(6) bond length is 2.11 Å. The V(2)-O(7) bond length is 1.69 Å. In the third V site, V(3) is bonded to one O(16), one O(17), one O(19), one O(5), one O(8), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. The V(3)-O(16) bond length is 2.05 Å. The V(3)-O(17) bond length is 2.17 Å. The V(3)-O(19) bond length is 2.03 Å. The V(3)-O(5) bond length is 2.04 Å. The V(3)-O(8) bond length is 1.63 Å. The V(3)-O(9) bond length is 2.06 Å. In the fourth V site, V(4) is bonded to one O(13), one O(14), one O(2), one O(20), one O(4), and one O(7) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-44°. The V(4)-O(13) bond length is 2.05 Å. The V(4)-O(14) bond length is 2.01 Å. The V(4)-O(2) bond length is 1.65 Å. The V(4)-O(20) bond length is 2.08 Å. The V(4)-O(4) bond length is 2.05 Å. The V(4)-O(7) bond length is 2.03 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(15), and one O(17) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-60°. The P(1)-O(11) bond length is 1.53 Å. The P(1)-O(13) bond length is 1.54 Å. The P(1)-O(15) bond length is 1.61 Å. The P(1)-O(17) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(12), one O(16), one O(18), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. The P(2)-O(12) bond length is 1.59 Å. The P(2)-O(16) bond length is 1.51 Å. The P(2)-O(18) bond length is 1.59 Å. The P(2)-O(4) bond length is 1.58 Å. In the third P site, P(3) is bonded to one O(1), one O(20), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-58°. The P(3)-O(1) bond length is 1.60 Å. The P(3)-O(20) bond length is 1.61 Å. The P(3)-O(5) bond length is 1.48 Å. The P(3)-O(6) bond length is 1.59 Å. In the fourth P site, P(4) is bonded to one O(10), one O(14), one O(19), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-61°. The P(4)-O(10) bond length is 1.54 Å. The P(4)-O(14) bond length is 1.52 Å. The P(4)-O(19) bond length is 1.59 Å. The P(4)-O(3) bond length is 1.57 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(2), one V(1), and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(2), one V(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(4), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(2), one V(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ca(1), one V(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ca(1), one V(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(2), one V(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Ca(2), one V(4), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(4), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Ca(1), one V(1), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(3), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Ca(1), one V(3), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Ca(2), one V(1), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Ca(1), one V(3), and one P(4) atom. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Ca(1), one V(4), and one P(3) atom.

[CIF] data_CaV2(PO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.961 _cell_length_b 8.826 _cell_length_c 6.929 _cell_angle_alpha 77.393 _cell_angle_beta 59.848 _cell_angle_gamma 42.758 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaV2(PO5)2 _chemical_formula_sum 'Ca2 V4 P4 O20' _cell_volume 345.660 _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 0.007 0.994 0.000 1.0 Ca Ca1 1 0.241 0.257 0.255 1.0 V V2 1 0.150 0.613 0.615 1.0 V V3 1 0.627 0.614 0.596 1.0 V V4 1 0.643 0.092 0.633 1.0 V V5 1 0.632 0.632 0.090 1.0 P P6 1 0.043 0.045 0.458 1.0 P P7 1 0.211 0.205 0.796 1.0 P P8 1 0.462 0.450 0.033 1.0 P P9 1 0.792 0.790 0.199 1.0 O O10 1 0.245 0.557 0.286 1.0 O O11 1 0.678 0.652 0.826 1.0 O O12 1 0.868 0.601 0.339 1.0 O O13 1 0.965 0.333 0.009 1.0 O O14 1 0.555 0.246 0.915 1.0 O O15 1 0.385 0.644 0.893 1.0 O O16 1 0.582 0.584 0.409 1.0 O O17 1 0.839 0.834 0.656 1.0 O O18 1 0.414 0.414 0.585 1.0 O O19 1 0.007 0.693 0.963 1.0 O O20 1 0.915 0.286 0.550 1.0 O O21 1 0.324 0.969 0.693 1.0 O O22 1 0.281 0.916 0.245 1.0 O O23 1 0.620 0.851 0.165 1.0 O O24 1 0.083 0.891 0.641 1.0 O O25 1 0.350 0.178 0.861 1.0 O O26 1 0.910 0.063 0.383 1.0 O O27 1 0.185 0.343 0.602 1.0 O O28 1 0.695 0.000 0.338 1.0 O O29 1 0.646 0.391 0.060 1.0 [/CIF]

Ba4Ho(CuO3)3

Pm-3n

cubic

Ba4Ho(CuO3)3 crystallizes in the cubic Pm-3n space group. Ba(1) is bonded in a distorted q6 geometry to three equivalent O(2) and six equivalent O(1) atoms. Ho(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Ho(1), and one Cu(1) atom to form distorted OBa4HoCu octahedra that share corners with four equivalent O(2)Ba4Cu2 octahedra, corners with fourteen equivalent O(1)Ba4HoCu octahedra, edges with two equivalent O(2)Ba4Cu2 octahedra, faces with two equivalent O(2)Ba4Cu2 octahedra, and faces with four equivalent O(1)Ba4HoCu octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form OBa4Cu2 octahedra that share corners with eight equivalent O(1)Ba4HoCu octahedra, corners with ten equivalent O(2)Ba4Cu2 octahedra, edges with four equivalent O(1)Ba4HoCu octahedra, and faces with four equivalent O(1)Ba4HoCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Ba4Ho(CuO3)3 crystallizes in the cubic Pm-3n space group. Ba(1) is bonded in a distorted q6 geometry to three equivalent O(2) and six equivalent O(1) atoms. All Ba(1)-O(2) bond lengths are 2.88 Å. All Ba(1)-O(1) bond lengths are 2.89 Å. Ho(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Ho(1)-O(1) bond lengths are 2.22 Å. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.86 Å. Both Cu(1)-O(2) bond lengths are 2.04 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Ho(1), and one Cu(1) atom to form distorted OBa4HoCu octahedra that share corners with four equivalent O(2)Ba4Cu2 octahedra, corners with fourteen equivalent O(1)Ba4HoCu octahedra, edges with two equivalent O(2)Ba4Cu2 octahedra, faces with two equivalent O(2)Ba4Cu2 octahedra, and faces with four equivalent O(1)Ba4HoCu octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form OBa4Cu2 octahedra that share corners with eight equivalent O(1)Ba4HoCu octahedra, corners with ten equivalent O(2)Ba4Cu2 octahedra, edges with four equivalent O(1)Ba4HoCu octahedra, and faces with four equivalent O(1)Ba4HoCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Ba4Ho(CuO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.144 _cell_length_b 8.144 _cell_length_c 8.144 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Ho(CuO3)3 _chemical_formula_sum 'Ba8 Ho2 Cu6 O18' _cell_volume 540.184 _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 0.250 0.250 0.250 1.0 Ba Ba1 1 0.750 0.750 0.750 1.0 Ba Ba2 1 0.750 0.750 0.250 1.0 Ba Ba3 1 0.750 0.250 0.750 1.0 Ba Ba4 1 0.250 0.250 0.750 1.0 Ba Ba5 1 0.250 0.750 0.250 1.0 Ba Ba6 1 0.250 0.750 0.750 1.0 Ba Ba7 1 0.750 0.250 0.250 1.0 Ho Ho8 1 0.000 0.000 0.000 1.0 Ho Ho9 1 0.500 0.500 0.500 1.0 Cu Cu10 1 0.000 0.500 0.500 1.0 Cu Cu11 1 0.500 0.000 0.500 1.0 Cu Cu12 1 0.000 0.500 0.000 1.0 Cu Cu13 1 0.500 0.500 0.000 1.0 Cu Cu14 1 0.500 0.000 0.000 1.0 Cu Cu15 1 0.000 0.000 0.500 1.0 O O16 1 0.272 0.000 0.000 1.0 O O17 1 0.728 0.000 0.000 1.0 O O18 1 0.000 0.272 0.000 1.0 O O19 1 0.500 0.772 0.500 1.0 O O20 1 0.000 0.728 0.000 1.0 O O21 1 0.500 0.228 0.500 1.0 O O22 1 0.000 0.000 0.272 1.0 O O23 1 0.772 0.500 0.500 1.0 O O24 1 0.000 0.000 0.728 1.0 O O25 1 0.228 0.500 0.500 1.0 O O26 1 0.500 0.500 0.772 1.0 O O27 1 0.500 0.500 0.228 1.0 O O28 1 0.250 0.000 0.500 1.0 O O29 1 0.750 0.000 0.500 1.0 O O30 1 0.500 0.250 0.000 1.0 O O31 1 0.500 0.750 0.000 1.0 O O32 1 0.000 0.500 0.250 1.0 O O33 1 0.000 0.500 0.750 1.0 [/CIF]

MgEr6Ta2O14

C2

monoclinic

MgEr6Ta2O14 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. There are four inequivalent Er sites. In the first Er site, Er(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second Er site, Er(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. In the third Er site, Er(3) 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. In the fourth Er site, Er(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one Ta(1)O6 octahedra, a cornercorner with one Ta(2)O6 octahedra, an edgeedge with one Ta(1)O6 octahedra, and an edgeedge with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Er(4)O7 pentagonal bipyramids, and edges with two equivalent Er(4)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 26°. In the second Ta site, Ta(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Er(4)O7 pentagonal bipyramids, and edges with two equivalent Er(4)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 26°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Er(1), one Er(2), one Er(3), and one Er(4) atom to form distorted OEr4Mg trigonal bipyramids that share corners with four equivalent O(3)Er3Ta tetrahedra, corners with four equivalent O(7)Er4 tetrahedra, a cornercorner with one O(1)Er4Mg trigonal bipyramid, an edgeedge with one O(7)Er4 tetrahedra, edges with two equivalent O(5)Er3Ta tetrahedra, and an edgeedge with one O(1)Er4Mg trigonal bipyramid. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Er(1), one Er(3), one Er(4), and one Ta(2) atom. In the third O site, O(3) is bonded to one Er(1), one Er(2), one Er(4), and one Ta(1) atom to form OEr3Ta tetrahedra that share corners with two equivalent O(3)Er3Ta tetrahedra, corners with two equivalent O(5)Er3Ta tetrahedra, corners with four equivalent O(1)Er4Mg trigonal bipyramids, edges with two equivalent O(5)Er3Ta tetrahedra, and edges with two equivalent O(7)Er4 tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Er(1), one Er(4), one Ta(1), and one Ta(2) atom. In the fifth O site, O(5) is bonded to one Er(1), one Er(2), one Er(4), and one Ta(1) atom to form distorted OEr3Ta tetrahedra that share corners with two equivalent O(3)Er3Ta tetrahedra, corners with two equivalent O(5)Er3Ta tetrahedra, corners with four equivalent O(7)Er4 tetrahedra, edges with two equivalent O(3)Er3Ta tetrahedra, and edges with two equivalent O(1)Er4Mg trigonal bipyramids. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Mg(1), one Er(1), one Er(3), one Er(4), and one Ta(2) atom. In the seventh O site, O(7) is bonded to one Er(1), one Er(2), one Er(3), and one Er(4) atom to form OEr4 tetrahedra that share corners with two equivalent O(7)Er4 tetrahedra, corners with four equivalent O(5)Er3Ta tetrahedra, corners with four equivalent O(1)Er4Mg trigonal bipyramids, edges with two equivalent O(3)Er3Ta tetrahedra, and an edgeedge with one O(1)Er4Mg trigonal bipyramid.

MgEr6Ta2O14 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. Both Mg(1)-O(1) bond lengths are 1.99 Å. Both Mg(1)-O(2) bond lengths are 2.00 Å. Both Mg(1)-O(6) bond lengths are 2.44 Å. There are four inequivalent Er sites. In the first Er site, Er(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Er(1)-O(1) bond length is 2.30 Å. The Er(1)-O(2) bond length is 2.68 Å. The Er(1)-O(3) bond length is 2.25 Å. The Er(1)-O(4) bond length is 3.03 Å. The Er(1)-O(5) bond length is 2.13 Å. The Er(1)-O(6) bond length is 2.44 Å. The Er(1)-O(7) bond length is 2.18 Å. In the second Er site, Er(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. Both Er(2)-O(1) bond lengths are 2.65 Å. Both Er(2)-O(3) bond lengths are 2.28 Å. Both Er(2)-O(5) bond lengths are 2.53 Å. Both Er(2)-O(7) bond lengths are 2.40 Å. In the third Er site, Er(3) 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 Er(3)-O(1) bond lengths are 2.53 Å. Both Er(3)-O(2) bond lengths are 2.51 Å. Both Er(3)-O(6) bond lengths are 2.89 Å. Both Er(3)-O(7) bond lengths are 2.18 Å. In the fourth Er site, Er(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one Ta(1)O6 octahedra, a cornercorner with one Ta(2)O6 octahedra, an edgeedge with one Ta(1)O6 octahedra, and an edgeedge with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. The Er(4)-O(1) bond length is 2.23 Å. The Er(4)-O(2) bond length is 2.55 Å. The Er(4)-O(3) bond length is 2.30 Å. The Er(4)-O(4) bond length is 2.46 Å. The Er(4)-O(5) bond length is 2.22 Å. The Er(4)-O(6) bond length is 2.47 Å. The Er(4)-O(7) bond length is 2.24 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Er(4)O7 pentagonal bipyramids, and edges with two equivalent Er(4)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 26°. Both Ta(1)-O(3) bond lengths are 2.08 Å. Both Ta(1)-O(4) bond lengths are 2.01 Å. Both Ta(1)-O(5) bond lengths are 2.18 Å. In the second Ta site, Ta(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Er(4)O7 pentagonal bipyramids, and edges with two equivalent Er(4)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 26°. Both Ta(2)-O(2) bond lengths are 2.12 Å. Both Ta(2)-O(4) bond lengths are 1.98 Å. Both Ta(2)-O(6) bond lengths are 1.94 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Er(1), one Er(2), one Er(3), and one Er(4) atom to form distorted OEr4Mg trigonal bipyramids that share corners with four equivalent O(3)Er3Ta tetrahedra, corners with four equivalent O(7)Er4 tetrahedra, a cornercorner with one O(1)Er4Mg trigonal bipyramid, an edgeedge with one O(7)Er4 tetrahedra, edges with two equivalent O(5)Er3Ta tetrahedra, and an edgeedge with one O(1)Er4Mg trigonal bipyramid. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Er(1), one Er(3), one Er(4), and one Ta(2) atom. In the third O site, O(3) is bonded to one Er(1), one Er(2), one Er(4), and one Ta(1) atom to form OEr3Ta tetrahedra that share corners with two equivalent O(3)Er3Ta tetrahedra, corners with two equivalent O(5)Er3Ta tetrahedra, corners with four equivalent O(1)Er4Mg trigonal bipyramids, edges with two equivalent O(5)Er3Ta tetrahedra, and edges with two equivalent O(7)Er4 tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Er(1), one Er(4), one Ta(1), and one Ta(2) atom. In the fifth O site, O(5) is bonded to one Er(1), one Er(2), one Er(4), and one Ta(1) atom to form distorted OEr3Ta tetrahedra that share corners with two equivalent O(3)Er3Ta tetrahedra, corners with two equivalent O(5)Er3Ta tetrahedra, corners with four equivalent O(7)Er4 tetrahedra, edges with two equivalent O(3)Er3Ta tetrahedra, and edges with two equivalent O(1)Er4Mg trigonal bipyramids. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Mg(1), one Er(1), one Er(3), one Er(4), and one Ta(2) atom. In the seventh O site, O(7) is bonded to one Er(1), one Er(2), one Er(3), and one Er(4) atom to form OEr4 tetrahedra that share corners with two equivalent O(7)Er4 tetrahedra, corners with four equivalent O(5)Er3Ta tetrahedra, corners with four equivalent O(1)Er4Mg trigonal bipyramids, edges with two equivalent O(3)Er3Ta tetrahedra, and an edgeedge with one O(1)Er4Mg trigonal bipyramid.

[CIF] data_Er6MgTa2O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.434 _cell_length_b 6.434 _cell_length_c 7.731 _cell_angle_alpha 89.178 _cell_angle_beta 89.178 _cell_angle_gamma 109.654 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er6MgTa2O14 _chemical_formula_sum 'Er6 Mg1 Ta2 O14' _cell_volume 301.257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.032 0.510 0.213 1.0 Er Er1 1 0.993 0.007 0.000 1.0 Er Er2 1 0.961 0.039 0.500 1.0 Er Er3 1 0.490 0.968 0.787 1.0 Er Er4 1 0.512 0.062 0.231 1.0 Er Er5 1 0.938 0.488 0.769 1.0 Mg Mg6 1 0.235 0.765 0.500 1.0 Ta Ta7 1 0.481 0.519 0.000 1.0 Ta Ta8 1 0.522 0.478 0.500 1.0 O O9 1 0.122 0.845 0.720 1.0 O O10 1 0.155 0.878 0.280 1.0 O O11 1 0.184 0.441 0.522 1.0 O O12 1 0.140 0.381 0.972 1.0 O O13 1 0.619 0.860 0.028 1.0 O O14 1 0.559 0.816 0.478 1.0 O O15 1 0.466 0.425 0.250 1.0 O O16 1 0.575 0.534 0.750 1.0 O O17 1 0.411 0.165 0.979 1.0 O O18 1 0.434 0.159 0.527 1.0 O O19 1 0.835 0.589 0.021 1.0 O O20 1 0.841 0.566 0.473 1.0 O O21 1 0.845 0.122 0.747 1.0 O O22 1 0.878 0.155 0.253 1.0 [/CIF]

Li3Sn3(PO4)4

P2_1

monoclinic

Li3Sn3(PO4)4 crystallizes in the monoclinic P2_1 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(12), one O(2), one O(5), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(15), one O(4), and one O(9) atom to form distorted LiO5 square pyramids that share a cornercorner with one Sn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Sn(1)O6 octahedra, and an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(16), and one O(6) atom to form distorted LiO5 square pyramids that share a cornercorner with one Sn(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Sn(2)O6 octahedra, and an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(1), one O(13), one O(15), one O(3), one O(7), and one O(9) atom to form SnO6 octahedra that share a cornercorner with one Li(2)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one Li(2)O5 square pyramid. In the second Sn site, Sn(2) is bonded to one O(10), one O(11), one O(16), one O(2), one O(5), and one O(8) atom to form SnO6 octahedra that share a cornercorner with one Li(3)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and an edgeedge with one Li(3)O5 square pyramid. In the third Sn site, Sn(3) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(3), one O(4), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and a cornercorner with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 16-58°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, and a cornercorner with one Li(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 39-52°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(15), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, a cornercorner with one Li(2)O5 square pyramid, a cornercorner with one Li(3)O5 square pyramid, and an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 34-44°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(13), and one O(16) atom to form PO4 tetrahedra that share a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, a cornercorner with one Li(2)O5 square pyramid, a cornercorner with one Li(3)O5 square pyramid, and an edgeedge with one Li(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 34-55°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sn(1), one Sn(3), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Sn(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sn(1), one Sn(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Sn(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Sn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Sn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Sn(2), one Sn(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(2), one Sn(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Sn(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(3), one Sn(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(2), one Sn(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Sn(3), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(2), one Sn(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(3), one Sn(2), and one P(4) atom.

Li3Sn3(PO4)4 crystallizes in the monoclinic P2_1 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(12), one O(2), one O(5), one O(6), and one O(7) atom. The Li(1)-O(12) bond length is 1.90 Å. The Li(1)-O(2) bond length is 2.54 Å. The Li(1)-O(5) bond length is 2.14 Å. The Li(1)-O(6) bond length is 1.89 Å. The Li(1)-O(7) bond length is 2.08 Å. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(15), one O(4), and one O(9) atom to form distorted LiO5 square pyramids that share a cornercorner with one Sn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Sn(1)O6 octahedra, and an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. The Li(2)-O(13) bond length is 2.09 Å. The Li(2)-O(14) bond length is 1.98 Å. The Li(2)-O(15) bond length is 2.22 Å. The Li(2)-O(4) bond length is 1.96 Å. The Li(2)-O(9) bond length is 2.25 Å. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(16), and one O(6) atom to form distorted LiO5 square pyramids that share a cornercorner with one Sn(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Sn(2)O6 octahedra, and an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. The Li(3)-O(10) bond length is 2.29 Å. The Li(3)-O(11) bond length is 2.33 Å. The Li(3)-O(12) bond length is 1.91 Å. The Li(3)-O(16) bond length is 2.25 Å. The Li(3)-O(6) bond length is 1.92 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(1), one O(13), one O(15), one O(3), one O(7), and one O(9) atom to form SnO6 octahedra that share a cornercorner with one Li(2)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one Li(2)O5 square pyramid. The Sn(1)-O(1) bond length is 2.34 Å. The Sn(1)-O(13) bond length is 2.24 Å. The Sn(1)-O(15) bond length is 2.31 Å. The Sn(1)-O(3) bond length is 2.40 Å. The Sn(1)-O(7) bond length is 2.37 Å. The Sn(1)-O(9) bond length is 2.19 Å. In the second Sn site, Sn(2) is bonded to one O(10), one O(11), one O(16), one O(2), one O(5), and one O(8) atom to form SnO6 octahedra that share a cornercorner with one Li(3)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and an edgeedge with one Li(3)O5 square pyramid. The Sn(2)-O(10) bond length is 2.10 Å. The Sn(2)-O(11) bond length is 2.08 Å. The Sn(2)-O(16) bond length is 2.11 Å. The Sn(2)-O(2) bond length is 2.09 Å. The Sn(2)-O(5) bond length is 2.08 Å. The Sn(2)-O(8) bond length is 2.13 Å. In the third Sn site, Sn(3) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(3), one O(4), and one O(8) atom. The Sn(3)-O(1) bond length is 2.48 Å. The Sn(3)-O(14) bond length is 2.24 Å. The Sn(3)-O(3) bond length is 2.30 Å. The Sn(3)-O(4) bond length is 2.23 Å. The Sn(3)-O(8) bond length is 2.65 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and a cornercorner with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 16-58°. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, and a cornercorner with one Li(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 39-52°. The P(2)-O(1) bond length is 1.57 Å. The P(2)-O(5) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.50 Å. The P(2)-O(8) bond length is 1.58 Å. In the third P site, P(3) is bonded to one O(10), one O(14), one O(15), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, a cornercorner with one Li(2)O5 square pyramid, a cornercorner with one Li(3)O5 square pyramid, and an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 34-44°. The P(3)-O(10) bond length is 1.58 Å. The P(3)-O(14) bond length is 1.55 Å. The P(3)-O(15) bond length is 1.55 Å. The P(3)-O(9) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(13), and one O(16) atom to form PO4 tetrahedra that share a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, a cornercorner with one Li(2)O5 square pyramid, a cornercorner with one Li(3)O5 square pyramid, and an edgeedge with one Li(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 34-55°. The P(4)-O(11) bond length is 1.57 Å. The P(4)-O(12) bond length is 1.50 Å. The P(4)-O(13) bond length is 1.57 Å. The P(4)-O(16) bond length is 1.59 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sn(1), one Sn(3), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Sn(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sn(1), one Sn(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Sn(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Sn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Sn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Sn(2), one Sn(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(2), one Sn(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Sn(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(3), one Sn(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(2), one Sn(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Sn(3), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(2), one Sn(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(3), one Sn(2), and one P(4) atom.

[CIF] data_Li3Sn3(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.606 _cell_length_b 7.728 _cell_length_c 10.647 _cell_angle_alpha 87.348 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Sn3(PO4)4 _chemical_formula_sum 'Li6 Sn6 P8 O32' _cell_volume 707.381 _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 0.626 0.147 0.163 1.0 Li Li1 1 0.126 0.853 0.837 1.0 Li Li2 1 0.857 0.628 0.424 1.0 Li Li3 1 0.879 0.648 0.917 1.0 Li Li4 1 0.357 0.372 0.576 1.0 Li Li5 1 0.379 0.352 0.083 1.0 Sn Sn6 1 0.012 0.254 0.636 1.0 Sn Sn7 1 0.006 0.254 0.116 1.0 Sn Sn8 1 0.626 0.117 0.659 1.0 Sn Sn9 1 0.126 0.883 0.341 1.0 Sn Sn10 1 0.512 0.746 0.364 1.0 Sn Sn11 1 0.506 0.746 0.884 1.0 P P12 1 0.800 0.056 0.381 1.0 P P13 1 0.812 0.037 0.908 1.0 P P14 1 0.300 0.944 0.619 1.0 P P15 1 0.312 0.963 0.092 1.0 P P16 1 0.687 0.553 0.642 1.0 P P17 1 0.699 0.535 0.137 1.0 P P18 1 0.199 0.465 0.863 1.0 P P19 1 0.187 0.447 0.358 1.0 O O20 1 0.843 0.183 0.803 1.0 O O21 1 0.884 0.169 0.277 1.0 O O22 1 0.807 0.164 0.501 1.0 O O23 1 0.380 0.120 0.594 1.0 O O24 1 0.818 0.126 0.038 1.0 O O25 1 0.426 0.110 0.096 1.0 O O26 1 0.128 0.976 0.658 1.0 O O27 1 0.639 0.977 0.891 1.0 O O28 1 0.139 0.023 0.109 1.0 O O29 1 0.628 0.024 0.342 1.0 O O30 1 0.880 0.880 0.406 1.0 O O31 1 0.307 0.836 0.499 1.0 O O32 1 0.926 0.890 0.904 1.0 O O33 1 0.384 0.831 0.723 1.0 O O34 1 0.318 0.874 0.962 1.0 O O35 1 0.343 0.817 0.197 1.0 O O36 1 0.645 0.691 0.537 1.0 O O37 1 0.680 0.634 0.776 1.0 O O38 1 0.653 0.678 0.035 1.0 O O39 1 0.085 0.612 0.857 1.0 O O40 1 0.711 0.622 0.267 1.0 O O41 1 0.072 0.601 0.362 1.0 O O42 1 0.357 0.501 0.384 1.0 O O43 1 0.857 0.499 0.616 1.0 O O44 1 0.369 0.519 0.904 1.0 O O45 1 0.869 0.481 0.096 1.0 O O46 1 0.572 0.399 0.638 1.0 O O47 1 0.211 0.378 0.733 1.0 O O48 1 0.585 0.388 0.143 1.0 O O49 1 0.180 0.366 0.224 1.0 O O50 1 0.145 0.309 0.463 1.0 O O51 1 0.153 0.322 0.965 1.0 [/CIF]

DyYFe4

F-43m

cubic

DyYFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. Dy(1) is bonded in a 12-coordinate geometry to twelve equivalent Fe(1) atoms. Y(1) is bonded in a 12-coordinate geometry to twelve equivalent Fe(1) atoms. Fe(1) is bonded to three equivalent Dy(1), three equivalent Y(1), and six equivalent Fe(1) atoms to form a mixture of face, corner, and edge-sharing FeDy3Y3Fe6 cuboctahedra.

DyYFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. Dy(1) is bonded in a 12-coordinate geometry to twelve equivalent Fe(1) atoms. All Dy(1)-Fe(1) bond lengths are 3.04 Å. Y(1) is bonded in a 12-coordinate geometry to twelve equivalent Fe(1) atoms. All Y(1)-Fe(1) bond lengths are 3.04 Å. Fe(1) is bonded to three equivalent Dy(1), three equivalent Y(1), and six equivalent Fe(1) atoms to form a mixture of face, corner, and edge-sharing FeDy3Y3Fe6 cuboctahedra. All Fe(1)-Fe(1) bond lengths are 2.59 Å.

[CIF] data_DyYFe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.179 _cell_length_b 5.182 _cell_length_c 5.182 _cell_angle_alpha 89.994 _cell_angle_beta 59.993 _cell_angle_gamma 120.009 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyYFe4 _chemical_formula_sum 'Dy1 Y1 Fe4' _cell_volume 98.313 _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 0.500 0.750 0.750 1.0 Y Y1 1 0.000 0.000 0.000 1.0 Fe Fe2 1 0.750 0.375 0.874 1.0 Fe Fe3 1 0.250 0.375 0.375 1.0 Fe Fe4 1 0.250 0.874 0.375 1.0 Fe Fe5 1 0.750 0.375 0.375 1.0 [/CIF]

Li3V2(PO4)3

Cc

monoclinic

Li3V2(PO4)3 crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(12), and one O(6) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(5), and one O(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(3), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)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(11), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-45°. In the second P site, P(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-45°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-43°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(1), and one P(3) atom.

Li3V2(PO4)3 crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(12), and one O(6) atom. The Li(1)-O(1) bond length is 2.21 Å. The Li(1)-O(11) bond length is 2.01 Å. The Li(1)-O(12) bond length is 2.29 Å. The Li(1)-O(6) bond length is 2.03 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(5), and one O(8) atom. The Li(2)-O(3) bond length is 2.23 Å. The Li(2)-O(4) bond length is 2.03 Å. The Li(2)-O(5) bond length is 2.02 Å. The Li(2)-O(8) bond length is 2.35 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(3), and one O(8) atom. The Li(3)-O(11) bond length is 2.55 Å. The Li(3)-O(12) bond length is 2.02 Å. The Li(3)-O(3) bond length is 2.21 Å. The Li(3)-O(8) bond length is 2.01 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The V(1)-O(12) bond length is 2.05 Å. The V(1)-O(2) bond length is 1.97 Å. The V(1)-O(3) bond length is 2.08 Å. The V(1)-O(4) bond length is 2.06 Å. The V(1)-O(6) bond length is 2.03 Å. The V(1)-O(9) bond length is 2.01 Å. In the second V site, V(2) is bonded to one O(1), one O(10), one O(11), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The V(2)-O(1) bond length is 2.05 Å. The V(2)-O(10) bond length is 1.99 Å. The V(2)-O(11) bond length is 2.07 Å. The V(2)-O(5) bond length is 2.04 Å. The V(2)-O(7) bond length is 1.99 Å. The V(2)-O(8) bond length is 2.06 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-45°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-45°. The P(2)-O(4) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.51 Å. The P(2)-O(8) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-43°. The P(3)-O(10) bond length is 1.53 Å. The P(3)-O(11) bond length is 1.57 Å. The P(3)-O(12) bond length is 1.57 Å. The P(3)-O(9) bond length is 1.54 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(1), and one P(3) atom.

[CIF] data_Li3V2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.650 _cell_length_b 8.650 _cell_length_c 8.691 _cell_angle_alpha 61.516 _cell_angle_beta 61.516 _cell_angle_gamma 60.982 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3V2(PO4)3 _chemical_formula_sum 'Li6 V4 P6 O24' _cell_volume 473.623 _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 0.762 0.621 0.302 1.0 Li Li1 1 0.194 0.894 0.735 1.0 Li Li2 1 0.621 0.762 0.802 1.0 Li Li3 1 0.894 0.194 0.235 1.0 Li Li4 1 0.513 0.060 0.413 1.0 Li Li5 1 0.060 0.513 0.913 1.0 V V6 1 0.358 0.856 0.359 1.0 V V7 1 0.856 0.358 0.859 1.0 V V8 1 0.144 0.641 0.141 1.0 V V9 1 0.641 0.144 0.641 1.0 P P10 1 0.040 0.250 0.456 1.0 P P11 1 0.250 0.040 0.956 1.0 P P12 1 0.458 0.548 0.750 1.0 P P13 1 0.548 0.458 0.250 1.0 P P14 1 0.749 0.960 0.040 1.0 P P15 1 0.960 0.749 0.540 1.0 O O16 1 0.048 0.420 0.276 1.0 O O17 1 0.988 0.294 0.629 1.0 O O18 1 0.232 0.088 0.445 1.0 O O19 1 0.088 0.232 0.945 1.0 O O20 1 0.420 0.048 0.776 1.0 O O21 1 0.437 0.740 0.591 1.0 O O22 1 0.190 0.889 0.971 1.0 O O23 1 0.294 0.988 0.129 1.0 O O24 1 0.608 0.528 0.814 1.0 O O25 1 0.889 0.190 0.471 1.0 O O26 1 0.506 0.385 0.694 1.0 O O27 1 0.262 0.574 0.902 1.0 O O28 1 0.740 0.437 0.091 1.0 O O29 1 0.528 0.608 0.314 1.0 O O30 1 0.385 0.506 0.194 1.0 O O31 1 0.118 0.801 0.517 1.0 O O32 1 0.698 0.994 0.878 1.0 O O33 1 0.801 0.118 0.017 1.0 O O34 1 0.574 0.262 0.402 1.0 O O35 1 0.909 0.766 0.062 1.0 O O36 1 0.591 0.932 0.232 1.0 O O37 1 0.766 0.909 0.562 1.0 O O38 1 0.994 0.698 0.378 1.0 O O39 1 0.932 0.591 0.732 1.0 [/CIF]

GdRhZn

Pnma

orthorhombic

GdRhZn crystallizes in the orthorhombic Pnma space group. Gd(1) is bonded in a 5-coordinate geometry to five equivalent Rh(1) atoms. Rh(1) is bonded in a 9-coordinate geometry to five equivalent Gd(1) and four equivalent Zn(1) atoms. Zn(1) is bonded in a 4-coordinate geometry to four equivalent Rh(1) atoms.

GdRhZn crystallizes in the orthorhombic Pnma space group. Gd(1) is bonded in a 5-coordinate geometry to five equivalent Rh(1) atoms. There are three shorter (2.92 Å) and two longer (2.93 Å) Gd(1)-Rh(1) bond lengths. Rh(1) is bonded in a 9-coordinate geometry to five equivalent Gd(1) and four equivalent Zn(1) atoms. There are a spread of Rh(1)-Zn(1) bond distances ranging from 2.63-2.69 Å. Zn(1) is bonded in a 4-coordinate geometry to four equivalent Rh(1) atoms.

[CIF] data_GdZnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.051 _cell_length_b 6.946 _cell_length_c 8.100 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdZnRh _chemical_formula_sum 'Gd4 Zn4 Rh4' _cell_volume 227.893 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.250 0.037 0.315 1.0 Gd Gd1 1 0.250 0.537 0.185 1.0 Gd Gd2 1 0.750 0.963 0.685 1.0 Gd Gd3 1 0.750 0.463 0.815 1.0 Zn Zn4 1 0.250 0.636 0.563 1.0 Zn Zn5 1 0.250 0.136 0.937 1.0 Zn Zn6 1 0.750 0.364 0.437 1.0 Zn Zn7 1 0.750 0.864 0.063 1.0 Rh Rh8 1 0.250 0.258 0.622 1.0 Rh Rh9 1 0.250 0.757 0.878 1.0 Rh Rh10 1 0.750 0.743 0.378 1.0 Rh Rh11 1 0.750 0.242 0.122 1.0 [/CIF]

MgCr4O8

Cm

monoclinic

MgCr4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CrO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Cr(3)O6 octahedra, and corners with six equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. In the third Cr site, Cr(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Cr(1), one Cr(2), and one Cr(3) atom to form distorted OMgCr3 trigonal pyramids that share a cornercorner with one O(3)Cr4 trigonal pyramid, a cornercorner with one O(1)MgCr3 trigonal pyramid, an edgeedge with one O(3)Cr4 trigonal pyramid, and an edgeedge with one O(1)MgCr3 trigonal pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Cr(1), and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded to one Cr(1), one Cr(3), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing OCr4 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Cr(2) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Cr(2), and one Cr(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Cr(2) atoms.

MgCr4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The Mg(1)-O(2) bond length is 2.11 Å. The Mg(1)-O(6) bond length is 2.01 Å. Both Mg(1)-O(1) bond lengths are 2.09 Å. Both Mg(1)-O(5) bond lengths are 2.10 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CrO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Cr(3)O6 octahedra, and corners with six equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. The Cr(1)-O(2) bond length is 1.86 Å. The Cr(1)-O(3) bond length is 1.91 Å. Both Cr(1)-O(1) bond lengths are 1.89 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The Cr(2)-O(1) bond length is 2.08 Å. The Cr(2)-O(2) bond length is 2.10 Å. The Cr(2)-O(3) bond length is 2.12 Å. The Cr(2)-O(4) bond length is 1.96 Å. The Cr(2)-O(5) bond length is 1.96 Å. The Cr(2)-O(6) bond length is 1.91 Å. In the third Cr site, Cr(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The Cr(3)-O(3) bond length is 2.13 Å. The Cr(3)-O(4) bond length is 1.92 Å. Both Cr(3)-O(1) bond lengths are 2.14 Å. Both Cr(3)-O(5) bond lengths are 1.80 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Cr(1), one Cr(2), and one Cr(3) atom to form distorted OMgCr3 trigonal pyramids that share a cornercorner with one O(3)Cr4 trigonal pyramid, a cornercorner with one O(1)MgCr3 trigonal pyramid, an edgeedge with one O(3)Cr4 trigonal pyramid, and an edgeedge with one O(1)MgCr3 trigonal pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Cr(1), and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded to one Cr(1), one Cr(3), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing OCr4 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Cr(2) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Cr(2), and one Cr(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Cr(2) atoms.

[CIF] data_MgCr4O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.965 _cell_length_b 5.922 _cell_length_c 5.935 _cell_angle_alpha 60.072 _cell_angle_beta 60.010 _cell_angle_gamma 60.240 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCr4O8 _chemical_formula_sum 'Mg1 Cr4 O8' _cell_volume 148.598 _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 0.123 0.629 0.620 1.0 Cr Cr1 1 0.261 0.248 0.243 1.0 Cr Cr2 1 0.632 0.112 0.625 1.0 Cr Cr3 1 0.645 0.630 0.095 1.0 Cr Cr4 1 0.632 0.631 0.625 1.0 O O5 1 0.389 0.377 0.375 1.0 O O6 1 0.383 0.379 0.859 1.0 O O7 1 0.389 0.858 0.375 1.0 O O8 1 0.869 0.378 0.375 1.0 O O9 1 0.420 0.858 0.864 1.0 O O10 1 0.838 0.415 0.881 1.0 O O11 1 0.850 0.865 0.419 1.0 O O12 1 0.838 0.865 0.881 1.0 [/CIF]

GeF2

P2_12_12_1

orthorhombic

GeF2 crystallizes in the orthorhombic P2_12_12_1 space group. Ge(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent F(1) and two equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ge(1) atoms. In the second F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Ge(1) atoms.

GeF2 crystallizes in the orthorhombic P2_12_12_1 space group. Ge(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent F(1) and two equivalent F(2) atoms. There is one shorter (1.87 Å) and one longer (2.20 Å) Ge(1)-F(1) bond length. There is one shorter (1.86 Å) and one longer (2.27 Å) Ge(1)-F(2) bond length. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ge(1) atoms. In the second F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Ge(1) atoms.

[CIF] data_GeF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.692 _cell_length_b 5.002 _cell_length_c 8.070 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeF2 _chemical_formula_sum 'Ge4 F8' _cell_volume 189.390 _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 Ge Ge0 1 0.258 0.988 0.624 1.0 Ge Ge1 1 0.758 0.512 0.376 1.0 Ge Ge2 1 0.742 0.488 0.876 1.0 Ge Ge3 1 0.242 0.012 0.124 1.0 F F4 1 0.400 0.747 0.782 1.0 F F5 1 0.900 0.753 0.218 1.0 F F6 1 0.600 0.247 0.718 1.0 F F7 1 0.100 0.253 0.282 1.0 F F8 1 0.965 0.117 0.972 1.0 F F9 1 0.465 0.383 0.028 1.0 F F10 1 0.035 0.617 0.528 1.0 F F11 1 0.535 0.883 0.472 1.0 [/CIF]

La2Si3

Imm2

orthorhombic

La2Si3 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(3), and four equivalent Si(2) atoms. In the second La site, La(2) is bonded in a 10-coordinate geometry to two equivalent Si(2), four equivalent Si(1), and four equivalent Si(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to two equivalent La(1), four equivalent La(2), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent La(2), four equivalent La(1), and two equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent La(1), four equivalent La(2), one Si(1), and two equivalent Si(2) atoms.

La2Si3 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(3), and four equivalent Si(2) atoms. Both La(1)-Si(1) bond lengths are 3.13 Å. Both La(1)-Si(3) bond lengths are 3.30 Å. All La(1)-Si(2) bond lengths are 3.18 Å. In the second La site, La(2) is bonded in a 10-coordinate geometry to two equivalent Si(2), four equivalent Si(1), and four equivalent Si(3) atoms. Both La(2)-Si(2) bond lengths are 3.28 Å. All La(2)-Si(1) bond lengths are 3.19 Å. All La(2)-Si(3) bond lengths are 3.17 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to two equivalent La(1), four equivalent La(2), and one Si(3) atom. The Si(1)-Si(3) bond length is 2.33 Å. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent La(2), four equivalent La(1), and two equivalent Si(3) atoms. Both Si(2)-Si(3) bond lengths are 2.40 Å. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent La(1), four equivalent La(2), one Si(1), and two equivalent Si(2) atoms.

[CIF] data_La2Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.797 _cell_length_b 7.797 _cell_length_c 7.797 _cell_angle_alpha 150.198 _cell_angle_beta 147.587 _cell_angle_gamma 44.606 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Si3 _chemical_formula_sum 'La2 Si3' _cell_volume 125.904 _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 0.625 0.625 0.000 1.0 La La1 1 0.876 0.376 0.500 1.0 Si Si2 1 0.459 0.959 0.500 1.0 Si Si3 1 0.206 0.206 0.000 1.0 Si Si4 1 0.297 0.797 0.500 1.0 [/CIF]

HoOs3

P6_3/mmc

hexagonal

HoOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ho(1) is bonded to twelve equivalent Os(1) atoms to form a mixture of corner and face-sharing HoOs12 cuboctahedra. Os(1) is bonded in a distorted see-saw-like geometry to four equivalent Ho(1) atoms.

HoOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ho(1) is bonded to twelve equivalent Os(1) atoms to form a mixture of corner and face-sharing HoOs12 cuboctahedra. All Ho(1)-Os(1) bond lengths are 2.91 Å. Os(1) is bonded in a distorted see-saw-like geometry to four equivalent Ho(1) atoms.

[CIF] data_HoOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.820 _cell_length_b 5.820 _cell_length_c 4.625 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoOs3 _chemical_formula_sum 'Ho2 Os6' _cell_volume 135.661 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.333 0.667 0.750 1.0 Ho Ho1 1 0.667 0.333 0.250 1.0 Os Os2 1 0.159 0.317 0.250 1.0 Os Os3 1 0.683 0.841 0.250 1.0 Os Os4 1 0.159 0.841 0.250 1.0 Os Os5 1 0.841 0.683 0.750 1.0 Os Os6 1 0.317 0.159 0.750 1.0 Os Os7 1 0.841 0.159 0.750 1.0 [/CIF]

Li2Mn3CoO8

P2/m

monoclinic

Li2Mn3CoO8 is Spinel-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Li site, Li(2) is bonded to one O(2), one O(4), and two equivalent O(5) atoms to form LiO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. There are three inequivalent Mn sites. In the first Mn site, Mn(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 MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(4) and four equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent O(5)LiMn2Co tetrahedra, a cornercorner with one O(1)LiMn3 trigonal pyramid, and edges with two equivalent O(5)LiMn2Co tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(3), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Mn(1), and one Co(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Mn(1), one Mn(2), and one Co(2) atom to form distorted OLiMn2Co tetrahedra that share corners with five equivalent O(5)LiMn2Co tetrahedra, a cornercorner with one O(1)LiMn3 trigonal pyramid, an edgeedge with one O(5)LiMn2Co tetrahedra, and an edgeedge with one O(1)LiMn3 trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(3), and one Co(1) atom.

Li2Mn3CoO8 is Spinel-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. The Li(1)-O(1) bond length is 2.09 Å. The Li(1)-O(3) bond length is 2.05 Å. Both Li(1)-O(6) bond lengths are 1.99 Å. In the second Li site, Li(2) is bonded to one O(2), one O(4), and two equivalent O(5) atoms to form LiO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. The Li(2)-O(2) bond length is 1.95 Å. The Li(2)-O(4) bond length is 1.97 Å. Both Li(2)-O(5) bond lengths are 1.96 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(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 MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The Mn(1)-O(1) bond length is 1.99 Å. The Mn(1)-O(2) bond length is 1.92 Å. The Mn(1)-O(3) bond length is 1.96 Å. The Mn(1)-O(4) bond length is 1.92 Å. The Mn(1)-O(5) bond length is 1.97 Å. The Mn(1)-O(6) bond length is 1.90 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Both Mn(2)-O(1) bond lengths are 1.97 Å. All Mn(2)-O(5) bond lengths are 1.93 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Both Mn(3)-O(2) bond lengths are 2.22 Å. All Mn(3)-O(6) bond lengths are 1.97 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(4) and four equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Both Co(1)-O(4) bond lengths are 2.18 Å. All Co(1)-O(6) bond lengths are 2.06 Å. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Both Co(2)-O(3) bond lengths are 1.94 Å. All Co(2)-O(5) bond lengths are 1.94 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent O(5)LiMn2Co tetrahedra, a cornercorner with one O(1)LiMn3 trigonal pyramid, and edges with two equivalent O(5)LiMn2Co tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(3), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Mn(1), and one Co(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Mn(1), one Mn(2), and one Co(2) atom to form distorted OLiMn2Co tetrahedra that share corners with five equivalent O(5)LiMn2Co tetrahedra, a cornercorner with one O(1)LiMn3 trigonal pyramid, an edgeedge with one O(5)LiMn2Co tetrahedra, and an edgeedge with one O(1)LiMn3 trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(3), and one Co(1) atom.

[CIF] data_Li2Mn3CoO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.827 _cell_length_b 8.454 _cell_length_c 5.831 _cell_angle_alpha 90.007 _cell_angle_beta 89.998 _cell_angle_gamma 90.317 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Mn3CoO8 _chemical_formula_sum 'Li4 Mn6 Co2 O16' _cell_volume 287.235 _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 0.242 0.115 1.000 1.0 Li Li1 1 0.745 0.616 0.500 1.0 Li Li2 1 0.758 0.885 0.000 1.0 Li Li3 1 0.254 0.384 0.500 1.0 Mn Mn4 1 0.754 0.257 0.253 1.0 Mn Mn5 1 0.246 0.743 0.747 1.0 Mn Mn6 1 0.754 0.257 0.747 1.0 Mn Mn7 1 0.246 0.743 0.253 1.0 Mn Mn8 1 0.500 0.500 1.000 1.0 Mn Mn9 1 0.000 0.000 0.500 1.0 Co Co10 1 0.500 0.000 0.500 1.0 Co Co11 1 0.000 0.500 0.000 1.0 O O12 1 0.525 0.268 1.000 1.0 O O13 1 0.029 0.738 0.500 1.0 O O14 1 0.475 0.732 0.000 1.0 O O15 1 0.971 0.262 0.500 1.0 O O16 1 0.975 0.271 1.000 1.0 O O17 1 0.464 0.744 0.500 1.0 O O18 1 0.749 0.488 0.782 1.0 O O19 1 0.239 0.968 0.267 1.0 O O20 1 0.749 0.488 0.218 1.0 O O21 1 0.239 0.968 0.733 1.0 O O22 1 0.251 0.512 0.782 1.0 O O23 1 0.761 0.032 0.267 1.0 O O24 1 0.251 0.512 0.218 1.0 O O25 1 0.761 0.032 0.733 1.0 O O26 1 0.025 0.729 0.000 1.0 O O27 1 0.536 0.256 0.500 1.0 [/CIF]

CaTb4Al2(FeO6)2

P1

triclinic

CaTb4Al2(FeO6)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(12), one O(3), one O(4), one O(5), one O(7), and one O(9) atom. There are four inequivalent Tb sites. In the first Tb site, Tb(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(5), one O(6), and one O(8) atom. In the second Tb site, Tb(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(5), one O(7), and one O(9) atom. In the third Tb site, Tb(3) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. In the fourth Tb site, Tb(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(12), one O(2), one O(4), one O(5), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(3), and one O(6) atom. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in an octahedral geometry to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(7) atom. In the second Al site, Al(2) is bonded in an octahedral geometry to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Tb(1), one Tb(2), one Fe(2), and one Al(2) atom to form distorted OTb2AlFe trigonal pyramids that share corners with two equivalent O(12)CaTb2AlFe square pyramids, corners with two equivalent O(3)CaTb2AlFe square pyramids, corners with two equivalent O(2)Tb2AlFe tetrahedra, corners with two equivalent O(6)Tb2AlFe tetrahedra, a cornercorner with one O(7)CaTb3Al trigonal bipyramid, and an edgeedge with one O(8)Tb3AlFe trigonal bipyramid. In the second O site, O(2) is bonded to one Tb(1), one Tb(2), one Fe(1), and one Al(1) atom to form OTb2AlFe tetrahedra that share corners with two equivalent O(12)CaTb2AlFe square pyramids, corners with two equivalent O(6)Tb2AlFe tetrahedra, corners with two equivalent O(4)CaTb2AlFe trigonal bipyramids, corners with two equivalent O(1)Tb2AlFe trigonal pyramids, an edgeedge with one O(7)CaTb3Al trigonal bipyramid, and an edgeedge with one O(8)Tb3AlFe trigonal bipyramid. In the third O site, O(3) is bonded to one Ca(1), one Tb(3), one Tb(4), one Fe(2), and one Al(2) atom to form OCaTb2AlFe square pyramids that share a cornercorner with one O(4)CaTb2AlFe trigonal bipyramid, a cornercorner with one O(7)CaTb3Al trigonal bipyramid, a cornercorner with one O(8)Tb3AlFe trigonal bipyramid, corners with two equivalent O(1)Tb2AlFe trigonal pyramids, an edgeedge with one O(6)Tb2AlFe tetrahedra, an edgeedge with one O(4)CaTb2AlFe trigonal bipyramid, an edgeedge with one O(7)CaTb3Al trigonal bipyramid, an edgeedge with one O(8)Tb3AlFe trigonal bipyramid, and a faceface with one O(12)CaTb2AlFe square pyramid. In the fourth O site, O(4) is bonded to one Ca(1), one Tb(3), one Tb(4), one Fe(1), and one Al(1) atom to form distorted OCaTb2AlFe trigonal bipyramids that share a cornercorner with one O(3)CaTb2AlFe square pyramid, corners with two equivalent O(2)Tb2AlFe tetrahedra, a cornercorner with one O(8)Tb3AlFe trigonal bipyramid, corners with two equivalent O(7)CaTb3Al trigonal bipyramids, an edgeedge with one O(3)CaTb2AlFe square pyramid, an edgeedge with one O(6)Tb2AlFe tetrahedra, an edgeedge with one O(7)CaTb3Al trigonal bipyramid, an edgeedge with one O(8)Tb3AlFe trigonal bipyramid, and a faceface with one O(12)CaTb2AlFe square pyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Tb(1), one Tb(2), one Fe(1), and one Al(2) atom. In the sixth O site, O(6) is bonded to one Tb(1), one Tb(3), one Fe(2), and one Al(1) atom to form distorted OTb2AlFe tetrahedra that share corners with two equivalent O(12)CaTb2AlFe square pyramids, corners with two equivalent O(2)Tb2AlFe tetrahedra, corners with two equivalent O(7)CaTb3Al trigonal bipyramids, corners with two equivalent O(8)Tb3AlFe trigonal bipyramids, corners with two equivalent O(1)Tb2AlFe trigonal pyramids, an edgeedge with one O(3)CaTb2AlFe square pyramid, and an edgeedge with one O(4)CaTb2AlFe trigonal bipyramid. In the seventh O site, O(7) is bonded to one Ca(1), one Tb(2), one Tb(3), one Tb(4), and one Al(1) atom to form distorted OCaTb3Al trigonal bipyramids that share a cornercorner with one O(3)CaTb2AlFe square pyramid, corners with two equivalent O(12)CaTb2AlFe square pyramids, corners with two equivalent O(6)Tb2AlFe tetrahedra, corners with two equivalent O(4)CaTb2AlFe trigonal bipyramids, corners with two equivalent O(8)Tb3AlFe trigonal bipyramids, a cornercorner with one O(1)Tb2AlFe trigonal pyramid, an edgeedge with one O(3)CaTb2AlFe square pyramid, an edgeedge with one O(2)Tb2AlFe tetrahedra, and an edgeedge with one O(4)CaTb2AlFe trigonal bipyramid. In the eighth O site, O(8) is bonded to one Tb(1), one Tb(3), one Tb(4), one Fe(1), and one Al(2) atom to form OTb3AlFe trigonal bipyramids that share a cornercorner with one O(3)CaTb2AlFe square pyramid, corners with two equivalent O(12)CaTb2AlFe square pyramids, corners with two equivalent O(6)Tb2AlFe tetrahedra, a cornercorner with one O(4)CaTb2AlFe trigonal bipyramid, corners with two equivalent O(7)CaTb3Al trigonal bipyramids, an edgeedge with one O(12)CaTb2AlFe square pyramid, an edgeedge with one O(3)CaTb2AlFe square pyramid, an edgeedge with one O(2)Tb2AlFe tetrahedra, an edgeedge with one O(4)CaTb2AlFe trigonal bipyramid, and an edgeedge with one O(1)Tb2AlFe trigonal pyramid. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Tb(2), one Tb(3), one Tb(4), and one Al(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Tb(1), one Tb(3), one Tb(4), and one Al(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Tb(1), one Tb(2), one Tb(4), one Fe(2), and one Al(1) atom. In the twelfth O site, O(12) is bonded to one Ca(1), one Tb(1), one Tb(3), one Fe(1), and one Al(2) atom to form distorted OCaTb2AlFe square pyramids that share corners with two equivalent O(2)Tb2AlFe tetrahedra, corners with two equivalent O(6)Tb2AlFe tetrahedra, corners with two equivalent O(7)CaTb3Al trigonal bipyramids, corners with two equivalent O(8)Tb3AlFe trigonal bipyramids, corners with two equivalent O(1)Tb2AlFe trigonal pyramids, an edgeedge with one O(8)Tb3AlFe trigonal bipyramid, a faceface with one O(3)CaTb2AlFe square pyramid, and a faceface with one O(4)CaTb2AlFe trigonal bipyramid.

CaTb4Al2(FeO6)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(12), one O(3), one O(4), one O(5), one O(7), and one O(9) atom. The Ca(1)-O(12) bond length is 2.28 Å. The Ca(1)-O(3) bond length is 2.24 Å. The Ca(1)-O(4) bond length is 2.25 Å. The Ca(1)-O(5) bond length is 2.53 Å. The Ca(1)-O(7) bond length is 2.36 Å. The Ca(1)-O(9) bond length is 2.15 Å. There are four inequivalent Tb sites. In the first Tb site, Tb(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(5), one O(6), and one O(8) atom. The Tb(1)-O(1) bond length is 2.39 Å. The Tb(1)-O(10) bond length is 2.44 Å. The Tb(1)-O(11) bond length is 2.75 Å. The Tb(1)-O(12) bond length is 2.36 Å. The Tb(1)-O(2) bond length is 2.33 Å. The Tb(1)-O(5) bond length is 2.77 Å. The Tb(1)-O(6) bond length is 2.32 Å. The Tb(1)-O(8) bond length is 2.52 Å. In the second Tb site, Tb(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(5), one O(7), and one O(9) atom. The Tb(2)-O(1) bond length is 2.24 Å. The Tb(2)-O(11) bond length is 2.29 Å. The Tb(2)-O(2) bond length is 2.28 Å. The Tb(2)-O(5) bond length is 2.31 Å. The Tb(2)-O(7) bond length is 2.52 Å. The Tb(2)-O(9) bond length is 2.40 Å. In the third Tb site, Tb(3) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. The Tb(3)-O(10) bond length is 2.25 Å. The Tb(3)-O(12) bond length is 2.44 Å. The Tb(3)-O(3) bond length is 2.40 Å. The Tb(3)-O(4) bond length is 2.50 Å. The Tb(3)-O(6) bond length is 2.53 Å. The Tb(3)-O(7) bond length is 2.66 Å. The Tb(3)-O(8) bond length is 2.44 Å. The Tb(3)-O(9) bond length is 2.65 Å. In the fourth Tb site, Tb(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. The Tb(4)-O(10) bond length is 2.14 Å. The Tb(4)-O(11) bond length is 2.56 Å. The Tb(4)-O(3) bond length is 2.36 Å. The Tb(4)-O(4) bond length is 2.31 Å. The Tb(4)-O(7) bond length is 2.29 Å. The Tb(4)-O(8) bond length is 2.39 Å. The Tb(4)-O(9) bond length is 2.46 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(12), one O(2), one O(4), one O(5), and one O(8) atom. The Fe(1)-O(12) bond length is 2.32 Å. The Fe(1)-O(2) bond length is 2.03 Å. The Fe(1)-O(4) bond length is 2.16 Å. The Fe(1)-O(5) bond length is 2.10 Å. The Fe(1)-O(8) bond length is 2.17 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(3), and one O(6) atom. The Fe(2)-O(1) bond length is 2.00 Å. The Fe(2)-O(11) bond length is 2.16 Å. The Fe(2)-O(3) bond length is 2.04 Å. The Fe(2)-O(6) bond length is 2.03 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in an octahedral geometry to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(7) atom. The Al(1)-O(10) bond length is 2.03 Å. The Al(1)-O(11) bond length is 1.99 Å. The Al(1)-O(2) bond length is 1.92 Å. The Al(1)-O(4) bond length is 2.05 Å. The Al(1)-O(6) bond length is 1.87 Å. The Al(1)-O(7) bond length is 1.98 Å. In the second Al site, Al(2) is bonded in an octahedral geometry to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom. The Al(2)-O(1) bond length is 1.88 Å. The Al(2)-O(12) bond length is 2.14 Å. The Al(2)-O(3) bond length is 2.01 Å. The Al(2)-O(5) bond length is 1.89 Å. The Al(2)-O(8) bond length is 2.02 Å. The Al(2)-O(9) bond length is 1.86 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Tb(1), one Tb(2), one Fe(2), and one Al(2) atom to form distorted OTb2AlFe trigonal pyramids that share corners with two equivalent O(12)CaTb2AlFe square pyramids, corners with two equivalent O(3)CaTb2AlFe square pyramids, corners with two equivalent O(2)Tb2AlFe tetrahedra, corners with two equivalent O(6)Tb2AlFe tetrahedra, a cornercorner with one O(7)CaTb3Al trigonal bipyramid, and an edgeedge with one O(8)Tb3AlFe trigonal bipyramid. In the second O site, O(2) is bonded to one Tb(1), one Tb(2), one Fe(1), and one Al(1) atom to form OTb2AlFe tetrahedra that share corners with two equivalent O(12)CaTb2AlFe square pyramids, corners with two equivalent O(6)Tb2AlFe tetrahedra, corners with two equivalent O(4)CaTb2AlFe trigonal bipyramids, corners with two equivalent O(1)Tb2AlFe trigonal pyramids, an edgeedge with one O(7)CaTb3Al trigonal bipyramid, and an edgeedge with one O(8)Tb3AlFe trigonal bipyramid. In the third O site, O(3) is bonded to one Ca(1), one Tb(3), one Tb(4), one Fe(2), and one Al(2) atom to form OCaTb2AlFe square pyramids that share a cornercorner with one O(4)CaTb2AlFe trigonal bipyramid, a cornercorner with one O(7)CaTb3Al trigonal bipyramid, a cornercorner with one O(8)Tb3AlFe trigonal bipyramid, corners with two equivalent O(1)Tb2AlFe trigonal pyramids, an edgeedge with one O(6)Tb2AlFe tetrahedra, an edgeedge with one O(4)CaTb2AlFe trigonal bipyramid, an edgeedge with one O(7)CaTb3Al trigonal bipyramid, an edgeedge with one O(8)Tb3AlFe trigonal bipyramid, and a faceface with one O(12)CaTb2AlFe square pyramid. In the fourth O site, O(4) is bonded to one Ca(1), one Tb(3), one Tb(4), one Fe(1), and one Al(1) atom to form distorted OCaTb2AlFe trigonal bipyramids that share a cornercorner with one O(3)CaTb2AlFe square pyramid, corners with two equivalent O(2)Tb2AlFe tetrahedra, a cornercorner with one O(8)Tb3AlFe trigonal bipyramid, corners with two equivalent O(7)CaTb3Al trigonal bipyramids, an edgeedge with one O(3)CaTb2AlFe square pyramid, an edgeedge with one O(6)Tb2AlFe tetrahedra, an edgeedge with one O(7)CaTb3Al trigonal bipyramid, an edgeedge with one O(8)Tb3AlFe trigonal bipyramid, and a faceface with one O(12)CaTb2AlFe square pyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Tb(1), one Tb(2), one Fe(1), and one Al(2) atom. In the sixth O site, O(6) is bonded to one Tb(1), one Tb(3), one Fe(2), and one Al(1) atom to form distorted OTb2AlFe tetrahedra that share corners with two equivalent O(12)CaTb2AlFe square pyramids, corners with two equivalent O(2)Tb2AlFe tetrahedra, corners with two equivalent O(7)CaTb3Al trigonal bipyramids, corners with two equivalent O(8)Tb3AlFe trigonal bipyramids, corners with two equivalent O(1)Tb2AlFe trigonal pyramids, an edgeedge with one O(3)CaTb2AlFe square pyramid, and an edgeedge with one O(4)CaTb2AlFe trigonal bipyramid. In the seventh O site, O(7) is bonded to one Ca(1), one Tb(2), one Tb(3), one Tb(4), and one Al(1) atom to form distorted OCaTb3Al trigonal bipyramids that share a cornercorner with one O(3)CaTb2AlFe square pyramid, corners with two equivalent O(12)CaTb2AlFe square pyramids, corners with two equivalent O(6)Tb2AlFe tetrahedra, corners with two equivalent O(4)CaTb2AlFe trigonal bipyramids, corners with two equivalent O(8)Tb3AlFe trigonal bipyramids, a cornercorner with one O(1)Tb2AlFe trigonal pyramid, an edgeedge with one O(3)CaTb2AlFe square pyramid, an edgeedge with one O(2)Tb2AlFe tetrahedra, and an edgeedge with one O(4)CaTb2AlFe trigonal bipyramid. In the eighth O site, O(8) is bonded to one Tb(1), one Tb(3), one Tb(4), one Fe(1), and one Al(2) atom to form OTb3AlFe trigonal bipyramids that share a cornercorner with one O(3)CaTb2AlFe square pyramid, corners with two equivalent O(12)CaTb2AlFe square pyramids, corners with two equivalent O(6)Tb2AlFe tetrahedra, a cornercorner with one O(4)CaTb2AlFe trigonal bipyramid, corners with two equivalent O(7)CaTb3Al trigonal bipyramids, an edgeedge with one O(12)CaTb2AlFe square pyramid, an edgeedge with one O(3)CaTb2AlFe square pyramid, an edgeedge with one O(2)Tb2AlFe tetrahedra, an edgeedge with one O(4)CaTb2AlFe trigonal bipyramid, and an edgeedge with one O(1)Tb2AlFe trigonal pyramid. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Tb(2), one Tb(3), one Tb(4), and one Al(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Tb(1), one Tb(3), one Tb(4), and one Al(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Tb(1), one Tb(2), one Tb(4), one Fe(2), and one Al(1) atom. In the twelfth O site, O(12) is bonded to one Ca(1), one Tb(1), one Tb(3), one Fe(1), and one Al(2) atom to form distorted OCaTb2AlFe square pyramids that share corners with two equivalent O(2)Tb2AlFe tetrahedra, corners with two equivalent O(6)Tb2AlFe tetrahedra, corners with two equivalent O(7)CaTb3Al trigonal bipyramids, corners with two equivalent O(8)Tb3AlFe trigonal bipyramids, corners with two equivalent O(1)Tb2AlFe trigonal pyramids, an edgeedge with one O(8)Tb3AlFe trigonal bipyramid, a faceface with one O(3)CaTb2AlFe square pyramid, and a faceface with one O(4)CaTb2AlFe trigonal bipyramid.

[CIF] data_CaTb4Al2(FeO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.761 _cell_length_b 6.036 _cell_length_c 7.375 _cell_angle_alpha 89.320 _cell_angle_beta 91.311 _cell_angle_gamma 96.875 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTb4Al2(FeO6)2 _chemical_formula_sum 'Ca1 Tb4 Al2 Fe2 O12' _cell_volume 254.545 _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 0.890 0.206 0.845 1.0 Tb Tb1 1 0.486 0.568 0.251 1.0 Tb Tb2 1 0.049 0.061 0.254 1.0 Tb Tb3 1 0.461 0.421 0.750 1.0 Tb Tb4 1 0.155 0.872 0.699 1.0 Al Al5 1 0.971 0.487 0.489 1.0 Al Al6 1 0.487 0.994 0.014 1.0 Fe Fe7 1 0.962 0.604 0.035 1.0 Fe Fe8 1 0.611 0.010 0.479 1.0 O O9 1 0.405 0.947 0.259 1.0 O O10 1 0.088 0.442 0.252 1.0 O O11 1 0.542 0.041 0.747 1.0 O O12 1 0.888 0.560 0.749 1.0 O O13 1 0.774 0.880 0.057 1.0 O O14 1 0.664 0.348 0.460 1.0 O O15 1 0.096 0.210 0.572 1.0 O O16 1 0.321 0.691 0.952 1.0 O O17 1 0.216 0.124 0.960 1.0 O O18 1 0.303 0.632 0.539 1.0 O O19 1 0.867 0.783 0.433 1.0 O O20 1 0.639 0.334 0.041 1.0 [/CIF]

NaBaBi

P-62m

hexagonal

NaBaBi crystallizes in the hexagonal P-62m space group. Na(1) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of distorted edge and corner-sharing NaBi4 tetrahedra. Ba(1) is bonded in a 5-coordinate geometry to one Bi(1) and four equivalent Bi(2) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 9-coordinate geometry to six equivalent Na(1) and three equivalent Ba(1) atoms. In the second Bi site, Bi(2) is bonded in a 9-coordinate geometry to three equivalent Na(1) and six equivalent Ba(1) atoms.

NaBaBi crystallizes in the hexagonal P-62m space group. Na(1) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of distorted edge and corner-sharing NaBi4 tetrahedra. Both Na(1)-Bi(1) bond lengths are 3.32 Å. Both Na(1)-Bi(2) bond lengths are 3.38 Å. Ba(1) is bonded in a 5-coordinate geometry to one Bi(1) and four equivalent Bi(2) atoms. The Ba(1)-Bi(1) bond length is 3.63 Å. All Ba(1)-Bi(2) bond lengths are 3.67 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 9-coordinate geometry to six equivalent Na(1) and three equivalent Ba(1) atoms. In the second Bi site, Bi(2) is bonded in a 9-coordinate geometry to three equivalent Na(1) and six equivalent Ba(1) atoms.

[CIF] data_BaNaBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.697 _cell_length_b 8.697 _cell_length_c 5.161 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNaBi _chemical_formula_sum 'Ba3 Na3 Bi3' _cell_volume 338.028 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.418 0.000 0.000 1.0 Ba Ba1 1 0.582 0.582 0.000 1.0 Ba Ba2 1 0.000 0.418 0.000 1.0 Na Na3 1 0.760 0.000 0.500 1.0 Na Na4 1 0.000 0.760 0.500 1.0 Na Na5 1 0.240 0.240 0.500 1.0 Bi Bi6 1 0.000 0.000 0.000 1.0 Bi Bi7 1 0.333 0.667 0.500 1.0 Bi Bi8 1 0.667 0.333 0.500 1.0 [/CIF]

MgCo6(OF)6

P1

triclinic

MgCo6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(5), two equivalent O(6), one F(3), and two equivalent F(1) atoms to form MgO3F3 octahedra that share a cornercorner with one Co(2)O2F2 tetrahedra, corners with two equivalent Co(1)O3F tetrahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with four equivalent Co(4)O3F3 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(6), two equivalent O(1), and one F(4) atom to form CoO3F tetrahedra that share a cornercorner with one Co(4)O3F3 octahedra, corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Co(6)O3F3 octahedra, and corners with two equivalent Co(1)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 46-66°. In the second Co site, Co(2) is bonded to one O(3), one O(5), and two equivalent F(5) atoms to form CoO2F2 tetrahedra that share a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Co(4)O3F3 octahedra, corners with four equivalent Co(5)O4F2 octahedra, and corners with two equivalent Co(2)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the third Co site, Co(3) is bonded to one O(2), one O(4), two equivalent F(2), and two equivalent F(6) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(6)O3F3 octahedra, corners with four equivalent Co(5)O4F2 octahedra, and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth Co site, Co(4) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(3) atoms to form CoO3F3 octahedra that share a cornercorner with one Co(1)O3F tetrahedra, corners with two equivalent Co(2)O2F2 tetrahedra, edges with two equivalent Co(4)O3F3 octahedra, and edges with four equivalent Mg(1)O3F3 octahedra. In the fifth Co site, Co(5) is bonded to two equivalent O(3), two equivalent O(4), one F(2), and one F(5) atom to form CoO4F2 octahedra that share corners with four equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(2)O2F2 tetrahedra, and edges with two equivalent Co(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the sixth Co site, Co(6) is bonded to one O(1), two equivalent O(2), one F(6), and two equivalent F(4) atoms to form CoO3F3 octahedra that share corners with four equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(1)O3F tetrahedra, and edges with two equivalent Co(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(6) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(6) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(5) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(5) atoms. In the fifth O site, O(5) is bonded to one Mg(1), one Co(2), and two equivalent Co(4) atoms to form corner-sharing OMgCo3 trigonal pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Co(1), and one Co(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Co(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(5) and two equivalent Co(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Co(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(6) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Co(5) and two equivalent Co(2) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Co(6) and two equivalent Co(3) atoms.

MgCo6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(5), two equivalent O(6), one F(3), and two equivalent F(1) atoms to form MgO3F3 octahedra that share a cornercorner with one Co(2)O2F2 tetrahedra, corners with two equivalent Co(1)O3F tetrahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with four equivalent Co(4)O3F3 octahedra. The Mg(1)-O(5) bond length is 2.05 Å. Both Mg(1)-O(6) bond lengths are 2.02 Å. The Mg(1)-F(3) bond length is 2.04 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) Mg(1)-F(1) bond length. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(6), two equivalent O(1), and one F(4) atom to form CoO3F tetrahedra that share a cornercorner with one Co(4)O3F3 octahedra, corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Co(6)O3F3 octahedra, and corners with two equivalent Co(1)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 46-66°. The Co(1)-O(6) bond length is 1.95 Å. Both Co(1)-O(1) bond lengths are 1.89 Å. The Co(1)-F(4) bond length is 1.99 Å. In the second Co site, Co(2) is bonded to one O(3), one O(5), and two equivalent F(5) atoms to form CoO2F2 tetrahedra that share a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Co(4)O3F3 octahedra, corners with four equivalent Co(5)O4F2 octahedra, and corners with two equivalent Co(2)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. The Co(2)-O(3) bond length is 1.87 Å. The Co(2)-O(5) bond length is 1.96 Å. Both Co(2)-F(5) bond lengths are 1.97 Å. In the third Co site, Co(3) is bonded to one O(2), one O(4), two equivalent F(2), and two equivalent F(6) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(6)O3F3 octahedra, corners with four equivalent Co(5)O4F2 octahedra, and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Co(3)-O(2) bond length is 1.88 Å. The Co(3)-O(4) bond length is 1.87 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) Co(3)-F(2) bond length. There is one shorter (2.08 Å) and one longer (2.09 Å) Co(3)-F(6) bond length. In the fourth Co site, Co(4) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(3) atoms to form CoO3F3 octahedra that share a cornercorner with one Co(1)O3F tetrahedra, corners with two equivalent Co(2)O2F2 tetrahedra, edges with two equivalent Co(4)O3F3 octahedra, and edges with four equivalent Mg(1)O3F3 octahedra. The Co(4)-O(6) bond length is 1.84 Å. Both Co(4)-O(5) bond lengths are 1.95 Å. The Co(4)-F(1) bond length is 1.95 Å. There is one shorter (2.01 Å) and one longer (2.03 Å) Co(4)-F(3) bond length. In the fifth Co site, Co(5) is bonded to two equivalent O(3), two equivalent O(4), one F(2), and one F(5) atom to form CoO4F2 octahedra that share corners with four equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(2)O2F2 tetrahedra, and edges with two equivalent Co(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. Both Co(5)-O(3) bond lengths are 1.94 Å. Both Co(5)-O(4) bond lengths are 1.94 Å. The Co(5)-F(2) bond length is 2.26 Å. The Co(5)-F(5) bond length is 2.23 Å. In the sixth Co site, Co(6) is bonded to one O(1), two equivalent O(2), one F(6), and two equivalent F(4) atoms to form CoO3F3 octahedra that share corners with four equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(1)O3F tetrahedra, and edges with two equivalent Co(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Co(6)-O(1) bond length is 1.85 Å. Both Co(6)-O(2) bond lengths are 1.95 Å. The Co(6)-F(6) bond length is 2.20 Å. Both Co(6)-F(4) bond lengths are 2.14 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(6) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(6) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(5) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(5) atoms. In the fifth O site, O(5) is bonded to one Mg(1), one Co(2), and two equivalent Co(4) atoms to form corner-sharing OMgCo3 trigonal pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Co(1), and one Co(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Co(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(5) and two equivalent Co(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Co(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(6) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Co(5) and two equivalent Co(2) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Co(6) and two equivalent Co(3) atoms.

[CIF] data_MgCo6(OF)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.065 _cell_length_b 14.359 _cell_length_c 3.054 _cell_angle_alpha 84.467 _cell_angle_beta 90.108 _cell_angle_gamma 96.447 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCo6(OF)6 _chemical_formula_sum 'Mg1 Co6 O6 F6' _cell_volume 219.640 _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 0.218 0.162 0.157 1.0 Co Co1 1 0.972 0.957 0.807 1.0 Co Co2 1 0.911 0.376 0.065 1.0 Co Co3 1 0.882 0.668 0.944 1.0 Co Co4 1 0.741 0.168 0.657 1.0 Co Co5 1 0.402 0.517 0.508 1.0 Co Co6 1 0.362 0.820 0.376 1.0 O O7 1 0.146 0.917 0.326 1.0 O O8 1 0.191 0.754 0.905 1.0 O O9 1 0.241 0.449 0.037 1.0 O O10 1 0.579 0.580 0.980 1.0 O O11 1 0.898 0.238 0.126 1.0 O O12 1 0.016 0.094 0.687 1.0 F F13 1 0.422 0.233 0.624 1.0 F F14 1 0.043 0.598 0.475 1.0 F F15 1 0.554 0.096 0.184 1.0 F F16 1 0.604 0.891 0.845 1.0 F F17 1 0.700 0.413 0.549 1.0 F F18 1 0.703 0.738 0.413 1.0 [/CIF]

ZnH6(SeO4)2

P2_1/c

monoclinic

ZnH6(SeO4)2 crystallizes in the monoclinic P2_1/c space group. Zn(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one O(3) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one H(2), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Zn(1), one H(1), and one H(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one H(2) and one Se(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Zn(1), one H(3), and one Se(1) atom.

ZnH6(SeO4)2 crystallizes in the monoclinic P2_1/c space group. Zn(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Both Zn(1)-O(1) bond lengths are 2.15 Å. Both Zn(1)-O(2) bond lengths are 2.14 Å. Both Zn(1)-O(4) bond lengths are 2.11 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one O(3) atom. The H(2)-O(1) bond length is 1.74 Å. The H(2)-O(3) bond length is 1.01 Å. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. The H(3)-O(2) bond length is 1.00 Å. The H(3)-O(4) bond length is 1.68 Å. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. The Se(1)-O(1) bond length is 1.71 Å. The Se(1)-O(3) bond length is 1.84 Å. The Se(1)-O(4) bond length is 1.70 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one H(2), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Zn(1), one H(1), and one H(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one H(2) and one Se(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Zn(1), one H(3), and one Se(1) atom.

[CIF] data_ZnH6(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.994 _cell_length_b 7.236 _cell_length_c 8.546 _cell_angle_alpha 61.143 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnH6(SeO4)2 _chemical_formula_sum 'Zn2 H12 Se4 O16' _cell_volume 378.792 _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 0.500 0.000 0.500 1.0 Zn Zn1 1 0.000 0.000 0.000 1.0 H H2 1 0.338 0.205 0.917 1.0 H H3 1 0.522 0.501 0.737 1.0 H H4 1 0.022 0.499 0.763 1.0 H H5 1 0.788 0.889 0.376 1.0 H H6 1 0.838 0.795 0.583 1.0 H H7 1 0.288 0.111 0.124 1.0 H H8 1 0.712 0.889 0.876 1.0 H H9 1 0.162 0.205 0.417 1.0 H H10 1 0.212 0.111 0.624 1.0 H H11 1 0.978 0.501 0.237 1.0 H H12 1 0.478 0.499 0.263 1.0 H H13 1 0.662 0.795 0.083 1.0 Se Se14 1 0.271 0.675 0.375 1.0 Se Se15 1 0.229 0.675 0.875 1.0 Se Se16 1 0.771 0.325 0.125 1.0 Se Se17 1 0.729 0.325 0.625 1.0 O O18 1 0.923 0.281 0.760 1.0 O O19 1 0.234 0.192 1.000 1.0 O O20 1 0.539 0.351 0.761 1.0 O O21 1 0.039 0.649 0.739 1.0 O O22 1 0.734 0.808 0.500 1.0 O O23 1 0.333 0.922 0.334 1.0 O O24 1 0.423 0.719 0.740 1.0 O O25 1 0.833 0.078 0.166 1.0 O O26 1 0.167 0.922 0.834 1.0 O O27 1 0.577 0.281 0.260 1.0 O O28 1 0.667 0.078 0.666 1.0 O O29 1 0.266 0.192 0.500 1.0 O O30 1 0.961 0.351 0.261 1.0 O O31 1 0.461 0.649 0.239 1.0 O O32 1 0.766 0.808 0.000 1.0 O O33 1 0.077 0.719 0.240 1.0 [/CIF]

LuPrIn2

Fm-3m

cubic

LuPrIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Lu(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. Pr(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. In(1) is bonded in a body-centered cubic geometry to four equivalent Lu(1) and four equivalent Pr(1) atoms.

LuPrIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Lu(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. All Lu(1)-In(1) bond lengths are 3.28 Å. Pr(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. All Pr(1)-In(1) bond lengths are 3.28 Å. In(1) is bonded in a body-centered cubic geometry to four equivalent Lu(1) and four equivalent Pr(1) atoms.

[CIF] data_PrLuIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.357 _cell_length_b 5.357 _cell_length_c 5.357 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrLuIn2 _chemical_formula_sum 'Pr1 Lu1 In2' _cell_volume 108.690 _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 0.750 0.750 0.750 1.0 Lu Lu1 1 0.250 0.250 0.250 1.0 In In2 1 0.000 0.000 0.000 1.0 In In3 1 0.500 0.500 0.500 1.0 [/CIF]

Li7Mn2(CoO4)3

P-1

triclinic

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Mn(1)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 Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the fifth Li site, Li(5) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)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 Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)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 Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4MnCo octahedra, corners with two equivalent O(5)Li4MnCo octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(6)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(5)Li4MnCo octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), one Li(5), two equivalent Li(4), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4MnCo octahedra, corners with two equivalent O(5)Li4MnCo octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(5)Li4MnCo octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with three equivalent O(5)Li4MnCo octahedra, and edges with four equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Co2 octahedra, edges with two equivalent O(5)Li4MnCo octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, and edges with three equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4MnCo octahedra, corners with two equivalent O(5)Li4MnCo octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4MnCo octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, and edges with three equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), and two equivalent Co(2) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with three equivalent O(5)Li4MnCo octahedra, and edges with four equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-8°.

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. The Li(1)-O(1) bond length is 2.18 Å. The Li(1)-O(4) bond length is 2.11 Å. The Li(1)-O(5) bond length is 2.08 Å. The Li(1)-O(6) bond length is 2.07 Å. There is one shorter (2.19 Å) and one longer (2.20 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. Both Li(2)-O(2) bond lengths are 2.14 Å. Both Li(2)-O(4) bond lengths are 2.15 Å. Both Li(2)-O(6) bond lengths are 2.17 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Both Li(3)-O(1) bond lengths are 2.13 Å. Both Li(3)-O(3) bond lengths are 2.24 Å. Both Li(3)-O(5) bond lengths are 2.06 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Mn(1)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 Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. The Li(4)-O(1) bond length is 2.29 Å. The Li(4)-O(4) bond length is 2.24 Å. The Li(4)-O(5) bond length is 2.17 Å. The Li(4)-O(6) bond length is 2.03 Å. There is one shorter (2.04 Å) and one longer (2.18 Å) Li(4)-O(2) bond length. In the fifth Li site, Li(5) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. Both Li(5)-O(2) bond lengths are 2.11 Å. Both Li(5)-O(5) bond lengths are 2.13 Å. Both Li(5)-O(6) bond lengths are 2.14 Å. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)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 Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Mn(1)-O(2) bond length is 1.90 Å. The Mn(1)-O(3) bond length is 1.96 Å. The Mn(1)-O(4) bond length is 1.95 Å. The Mn(1)-O(5) bond length is 1.88 Å. Both Mn(1)-O(1) bond lengths are 1.99 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Co(1)-O(1) bond lengths are 2.05 Å. Both Co(1)-O(3) bond lengths are 1.92 Å. Both Co(1)-O(4) bond lengths are 2.04 Å. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)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 Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. The Co(2)-O(2) bond length is 2.03 Å. The Co(2)-O(3) bond length is 2.09 Å. The Co(2)-O(4) bond length is 2.07 Å. The Co(2)-O(5) bond length is 2.10 Å. There is one shorter (1.85 Å) and one longer (2.04 Å) Co(2)-O(6) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4MnCo octahedra, corners with two equivalent O(5)Li4MnCo octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(6)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(5)Li4MnCo octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), one Li(5), two equivalent Li(4), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4MnCo octahedra, corners with two equivalent O(5)Li4MnCo octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(5)Li4MnCo octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with three equivalent O(5)Li4MnCo octahedra, and edges with four equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Co2 octahedra, edges with two equivalent O(5)Li4MnCo octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, and edges with three equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4MnCo octahedra, corners with two equivalent O(5)Li4MnCo octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4MnCo octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, and edges with three equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), and two equivalent Co(2) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with three equivalent O(5)Li4MnCo octahedra, and edges with four equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-8°.

[CIF] data_Li7Mn2(CoO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.054 _cell_length_b 5.909 _cell_length_c 7.809 _cell_angle_alpha 77.997 _cell_angle_beta 77.820 _cell_angle_gamma 72.274 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn2(CoO4)3 _chemical_formula_sum 'Li7 Mn2 Co3 O12' _cell_volume 214.539 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 1.000 0.167 0.823 1.0 Li Li1 1 0.000 0.500 0.500 1.0 Li Li2 1 0.500 0.000 0.000 1.0 Li Li3 1 0.512 0.328 0.659 1.0 Li Li4 1 0.000 0.833 0.177 1.0 Li Li5 1 0.488 0.672 0.341 1.0 Li Li6 1 0.000 0.000 0.500 1.0 Mn Mn7 1 1.000 0.668 0.830 1.0 Mn Mn8 1 0.000 0.332 0.170 1.0 Co Co9 1 0.500 0.500 0.000 1.0 Co Co10 1 0.488 0.844 0.661 1.0 Co Co11 1 0.512 0.156 0.339 1.0 O O12 1 0.231 0.349 0.930 1.0 O O13 1 0.243 0.662 0.607 1.0 O O14 1 0.749 0.199 0.087 1.0 O O15 1 0.752 0.521 0.759 1.0 O O16 1 0.238 0.027 0.241 1.0 O O17 1 0.725 0.848 0.414 1.0 O O18 1 0.762 0.973 0.759 1.0 O O19 1 0.757 0.338 0.393 1.0 O O20 1 0.251 0.801 0.913 1.0 O O21 1 0.275 0.152 0.586 1.0 O O22 1 0.769 0.651 0.070 1.0 O O23 1 0.248 0.479 0.241 1.0 [/CIF]

KSrCeFeO6

F-43m

cubic

KSrCeFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. 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 K(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Sr(1), one Ce(1), and one Fe(1) atom.

KSrCeFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. All K(1)-O(1) bond lengths are 2.91 Å. 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 K(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.91 Å. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ce(1)-O(1) bond lengths are 2.20 Å. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Fe(1)-O(1) bond lengths are 1.92 Å. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Sr(1), one Ce(1), and one Fe(1) atom.

[CIF] data_KSrCeFeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.818 _cell_length_b 5.818 _cell_length_c 5.818 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrCeFeO6 _chemical_formula_sum 'K1 Sr1 Ce1 Fe1 O6' _cell_volume 139.247 _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 Sr Sr1 1 0.250 0.250 0.250 1.0 Ce Ce2 1 0.000 0.000 0.000 1.0 Fe Fe3 1 0.500 0.500 0.500 1.0 O O4 1 0.733 0.267 0.267 1.0 O O5 1 0.267 0.733 0.733 1.0 O O6 1 0.733 0.267 0.733 1.0 O O7 1 0.267 0.733 0.267 1.0 O O8 1 0.733 0.733 0.267 1.0 O O9 1 0.267 0.267 0.733 1.0 [/CIF]

MgGaH5

P2_1/c

monoclinic

MgGaH5 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to one H(1), one H(2), one H(3), one H(5), and two equivalent H(4) atoms to form MgH6 octahedra that share corners with two equivalent Mg(1)H6 octahedra and corners with four equivalent Ga(1)H4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. Ga(1) is bonded to one H(1), one H(2), one H(3), and one H(5) atom to form GaH4 tetrahedra that share corners with four equivalent Mg(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 31-45°. There are five inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. In the second H site, H(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. In the third H site, H(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. In the fourth H site, H(4) is bonded in a bent 150 degrees geometry to two equivalent Mg(1) atoms. In the fifth H site, H(5) is bonded in a bent 150 degrees geometry to one Mg(1) and one Ga(1) atom.

MgGaH5 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to one H(1), one H(2), one H(3), one H(5), and two equivalent H(4) atoms to form MgH6 octahedra that share corners with two equivalent Mg(1)H6 octahedra and corners with four equivalent Ga(1)H4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. The Mg(1)-H(1) bond length is 2.03 Å. The Mg(1)-H(2) bond length is 2.03 Å. The Mg(1)-H(3) bond length is 2.03 Å. The Mg(1)-H(5) bond length is 2.05 Å. Both Mg(1)-H(4) bond lengths are 1.82 Å. Ga(1) is bonded to one H(1), one H(2), one H(3), and one H(5) atom to form GaH4 tetrahedra that share corners with four equivalent Mg(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 31-45°. The Ga(1)-H(1) bond length is 1.61 Å. The Ga(1)-H(2) bond length is 1.60 Å. The Ga(1)-H(3) bond length is 1.59 Å. The Ga(1)-H(5) bond length is 1.61 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. In the second H site, H(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. In the third H site, H(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. In the fourth H site, H(4) is bonded in a bent 150 degrees geometry to two equivalent Mg(1) atoms. In the fifth H site, H(5) is bonded in a bent 150 degrees geometry to one Mg(1) and one Ga(1) atom.

[CIF] data_MgGaH5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.995 _cell_length_b 6.614 _cell_length_c 10.274 _cell_angle_alpha 50.289 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGaH5 _chemical_formula_sum 'Mg4 Ga4 H20' _cell_volume 365.650 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.369 0.496 0.757 1.0 Mg Mg1 1 0.631 0.504 0.243 1.0 Mg Mg2 1 0.869 0.504 0.743 1.0 Mg Mg3 1 0.131 0.496 0.257 1.0 Ga Ga4 1 0.376 0.865 0.882 1.0 Ga Ga5 1 0.624 0.135 0.118 1.0 Ga Ga6 1 0.876 0.135 0.618 1.0 Ga Ga7 1 0.124 0.865 0.382 1.0 H H8 1 0.069 0.260 0.508 1.0 H H9 1 0.931 0.740 0.492 1.0 H H10 1 0.569 0.740 0.992 1.0 H H11 1 0.431 0.260 0.008 1.0 H H12 1 0.367 0.805 0.754 1.0 H H13 1 0.633 0.195 0.246 1.0 H H14 1 0.867 0.195 0.746 1.0 H H15 1 0.133 0.805 0.254 1.0 H H16 1 0.882 0.824 0.729 1.0 H H17 1 0.118 0.176 0.271 1.0 H H18 1 0.382 0.176 0.771 1.0 H H19 1 0.618 0.824 0.229 1.0 H H20 1 0.117 0.434 0.813 1.0 H H21 1 0.883 0.566 0.187 1.0 H H22 1 0.617 0.566 0.687 1.0 H H23 1 0.383 0.434 0.313 1.0 H H24 1 0.309 0.745 0.503 1.0 H H25 1 0.691 0.255 0.497 1.0 H H26 1 0.809 0.255 0.997 1.0 H H27 1 0.191 0.745 0.003 1.0 [/CIF]

PrNiGe2

Cmcm

orthorhombic

PrNiGe2 crystallizes in the orthorhombic Cmcm space group. Pr(1) is bonded in a 14-coordinate geometry to four equivalent Ni(1), four equivalent Ge(1), and six equivalent Ge(2) atoms. Ni(1) is bonded in a 5-coordinate geometry to four equivalent Pr(1), one Ge(2), and four equivalent Ge(1) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent Pr(1) and four equivalent Ni(1) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to six equivalent Pr(1), one Ni(1), and two equivalent Ge(2) atoms.

PrNiGe2 crystallizes in the orthorhombic Cmcm space group. Pr(1) is bonded in a 14-coordinate geometry to four equivalent Ni(1), four equivalent Ge(1), and six equivalent Ge(2) atoms. All Pr(1)-Ni(1) bond lengths are 3.25 Å. There are two shorter (3.17 Å) and two longer (3.19 Å) Pr(1)-Ge(1) bond lengths. There are four shorter (3.19 Å) and two longer (3.32 Å) Pr(1)-Ge(2) bond lengths. Ni(1) is bonded in a 5-coordinate geometry to four equivalent Pr(1), one Ge(2), and four equivalent Ge(1) atoms. The Ni(1)-Ge(2) bond length is 2.33 Å. There are two shorter (2.38 Å) and two longer (2.42 Å) Ni(1)-Ge(1) bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent Pr(1) and four equivalent Ni(1) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to six equivalent Pr(1), one Ni(1), and two equivalent Ge(2) atoms. Both Ge(2)-Ge(2) bond lengths are 2.55 Å.

[CIF] data_PrNiGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.636 _cell_length_b 8.636 _cell_length_c 4.204 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 28.674 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrNiGe2 _chemical_formula_sum 'Pr2 Ni2 Ge4' _cell_volume 150.466 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.892 0.892 0.750 1.0 Pr Pr1 1 0.108 0.108 0.250 1.0 Ni Ni2 1 0.683 0.683 0.750 1.0 Ni Ni3 1 0.317 0.317 0.250 1.0 Ge Ge4 1 0.750 0.750 0.250 1.0 Ge Ge5 1 0.250 0.250 0.750 1.0 Ge Ge6 1 0.543 0.543 0.750 1.0 Ge Ge7 1 0.457 0.457 0.250 1.0 [/CIF]

RbLa(WO4)2

C2/m

monoclinic

RbLa(WO4)2 crystallizes in the monoclinic C2/m space group. Rb(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted edge-sharing WO6 octahedra. In the second W site, W(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted edge-sharing WO6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Rb(1), one W(1), and two equivalent W(2) atoms to form edge-sharing ORbW3 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Rb(1), one La(1), and one W(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Rb(1), two equivalent La(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Rb(1), one La(1), one W(1), and one W(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Rb(1), one La(1), and one W(2) atom.

RbLa(WO4)2 crystallizes in the monoclinic C2/m space group. Rb(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. The Rb(1)-O(1) bond length is 2.73 Å. The Rb(1)-O(3) bond length is 2.91 Å. Both Rb(1)-O(2) bond lengths are 2.99 Å. Both Rb(1)-O(4) bond lengths are 3.13 Å. Both Rb(1)-O(5) bond lengths are 2.94 Å. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Both La(1)-O(2) bond lengths are 2.44 Å. Both La(1)-O(3) bond lengths are 2.63 Å. Both La(1)-O(4) bond lengths are 2.60 Å. Both La(1)-O(5) bond lengths are 2.55 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted edge-sharing WO6 octahedra. The W(1)-O(1) bond length is 2.05 Å. The W(1)-O(3) bond length is 1.87 Å. Both W(1)-O(2) bond lengths are 1.83 Å. Both W(1)-O(4) bond lengths are 2.15 Å. In the second W site, W(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted edge-sharing WO6 octahedra. Both W(2)-O(1) bond lengths are 2.19 Å. Both W(2)-O(4) bond lengths are 1.96 Å. Both W(2)-O(5) bond lengths are 1.82 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Rb(1), one W(1), and two equivalent W(2) atoms to form edge-sharing ORbW3 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Rb(1), one La(1), and one W(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Rb(1), two equivalent La(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Rb(1), one La(1), one W(1), and one W(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Rb(1), one La(1), and one W(2) atom.

[CIF] data_RbLa(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.623 _cell_length_b 7.623 _cell_length_c 7.756 _cell_angle_alpha 66.366 _cell_angle_beta 66.366 _cell_angle_gamma 92.294 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbLa(WO4)2 _chemical_formula_sum 'Rb2 La2 W4 O16' _cell_volume 367.310 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.314 0.314 0.533 1.0 Rb Rb1 1 0.686 0.686 0.467 1.0 La La2 1 0.299 0.701 0.000 1.0 La La3 1 0.701 0.299 0.000 1.0 W W4 1 0.201 0.201 0.068 1.0 W W5 1 0.799 0.799 0.932 1.0 W W6 1 0.839 0.161 0.500 1.0 W W7 1 0.161 0.839 0.500 1.0 O O8 1 0.985 0.985 0.347 1.0 O O9 1 0.015 0.015 0.653 1.0 O O10 1 0.291 0.038 0.949 1.0 O O11 1 0.962 0.709 0.051 1.0 O O12 1 0.709 0.962 0.051 1.0 O O13 1 0.038 0.291 0.949 1.0 O O14 1 0.582 0.582 0.094 1.0 O O15 1 0.418 0.418 0.906 1.0 O O16 1 0.910 0.657 0.734 1.0 O O17 1 0.343 0.090 0.266 1.0 O O18 1 0.090 0.343 0.266 1.0 O O19 1 0.657 0.910 0.734 1.0 O O20 1 0.783 0.306 0.644 1.0 O O21 1 0.694 0.217 0.356 1.0 O O22 1 0.217 0.694 0.356 1.0 O O23 1 0.306 0.783 0.644 1.0 [/CIF]

MgTi4O8

P1

triclinic

MgTi4O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form a mixture of distorted edge and corner-sharing TiO7 pentagonal bipyramids. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of distorted edge and corner-sharing TiO7 pentagonal bipyramids. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the fourth Ti site, Ti(4) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form distorted OMgTi4 trigonal bipyramids that share corners with two equivalent O(4)MgTi4 square pyramids, corners with two equivalent O(7)MgTi3 trigonal pyramids, corners with two equivalent O(3)Ti4 trigonal pyramids, an edgeedge with one O(7)MgTi3 trigonal pyramid, an edgeedge with one O(3)Ti4 trigonal pyramid, and a faceface with one O(4)MgTi4 square pyramid. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mg(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the third O site, O(3) is bonded to one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form OTi4 trigonal pyramids that share corners with two equivalent O(4)MgTi4 square pyramids, corners with two equivalent O(1)MgTi4 trigonal bipyramids, corners with three equivalent O(7)MgTi3 trigonal pyramids, an edgeedge with one O(4)MgTi4 square pyramid, and an edgeedge with one O(1)MgTi4 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form distorted OMgTi4 square pyramids that share corners with two equivalent O(1)MgTi4 trigonal bipyramids, corners with two equivalent O(7)MgTi3 trigonal pyramids, corners with two equivalent O(3)Ti4 trigonal pyramids, an edgeedge with one O(7)MgTi3 trigonal pyramid, an edgeedge with one O(3)Ti4 trigonal pyramid, and a faceface with one O(1)MgTi4 trigonal bipyramid. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(4) atom. In the sixth O site, O(6) is bonded in a see-saw-like geometry to one Mg(1), one Ti(2), one Ti(3), and one Ti(4) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom to form OMgTi3 trigonal pyramids that share corners with two equivalent O(4)MgTi4 square pyramids, corners with two equivalent O(1)MgTi4 trigonal bipyramids, corners with three equivalent O(3)Ti4 trigonal pyramids, an edgeedge with one O(4)MgTi4 square pyramid, and an edgeedge with one O(1)MgTi4 trigonal bipyramid. In the eighth O site, O(8) is bonded in a see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(4) atom.

MgTi4O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Mg(1)-O(1) bond length is 2.18 Å. The Mg(1)-O(2) bond length is 2.19 Å. The Mg(1)-O(4) bond length is 2.24 Å. The Mg(1)-O(5) bond length is 2.15 Å. The Mg(1)-O(6) bond length is 2.17 Å. The Mg(1)-O(7) bond length is 2.11 Å. The Mg(1)-O(8) bond length is 2.15 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form a mixture of distorted edge and corner-sharing TiO7 pentagonal bipyramids. The Ti(1)-O(1) bond length is 2.35 Å. The Ti(1)-O(2) bond length is 2.01 Å. The Ti(1)-O(3) bond length is 1.99 Å. The Ti(1)-O(4) bond length is 2.20 Å. The Ti(1)-O(5) bond length is 2.06 Å. The Ti(1)-O(7) bond length is 1.98 Å. The Ti(1)-O(8) bond length is 1.97 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of distorted edge and corner-sharing TiO7 pentagonal bipyramids. The Ti(2)-O(1) bond length is 2.18 Å. The Ti(2)-O(3) bond length is 2.00 Å. The Ti(2)-O(4) bond length is 2.22 Å. The Ti(2)-O(5) bond length is 2.11 Å. The Ti(2)-O(6) bond length is 1.94 Å. The Ti(2)-O(7) bond length is 2.00 Å. The Ti(2)-O(8) bond length is 2.04 Å. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. The Ti(3)-O(1) bond length is 2.07 Å. The Ti(3)-O(2) bond length is 1.97 Å. The Ti(3)-O(3) bond length is 1.96 Å. The Ti(3)-O(4) bond length is 2.09 Å. The Ti(3)-O(6) bond length is 2.03 Å. The Ti(3)-O(7) bond length is 1.95 Å. In the fourth Ti site, Ti(4) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. The Ti(4)-O(1) bond length is 2.11 Å. The Ti(4)-O(2) bond length is 2.12 Å. The Ti(4)-O(3) bond length is 2.16 Å. The Ti(4)-O(4) bond length is 2.11 Å. The Ti(4)-O(5) bond length is 2.04 Å. The Ti(4)-O(6) bond length is 2.13 Å. The Ti(4)-O(8) bond length is 2.11 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form distorted OMgTi4 trigonal bipyramids that share corners with two equivalent O(4)MgTi4 square pyramids, corners with two equivalent O(7)MgTi3 trigonal pyramids, corners with two equivalent O(3)Ti4 trigonal pyramids, an edgeedge with one O(7)MgTi3 trigonal pyramid, an edgeedge with one O(3)Ti4 trigonal pyramid, and a faceface with one O(4)MgTi4 square pyramid. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mg(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the third O site, O(3) is bonded to one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form OTi4 trigonal pyramids that share corners with two equivalent O(4)MgTi4 square pyramids, corners with two equivalent O(1)MgTi4 trigonal bipyramids, corners with three equivalent O(7)MgTi3 trigonal pyramids, an edgeedge with one O(4)MgTi4 square pyramid, and an edgeedge with one O(1)MgTi4 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form distorted OMgTi4 square pyramids that share corners with two equivalent O(1)MgTi4 trigonal bipyramids, corners with two equivalent O(7)MgTi3 trigonal pyramids, corners with two equivalent O(3)Ti4 trigonal pyramids, an edgeedge with one O(7)MgTi3 trigonal pyramid, an edgeedge with one O(3)Ti4 trigonal pyramid, and a faceface with one O(1)MgTi4 trigonal bipyramid. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(4) atom. In the sixth O site, O(6) is bonded in a see-saw-like geometry to one Mg(1), one Ti(2), one Ti(3), and one Ti(4) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom to form OMgTi3 trigonal pyramids that share corners with two equivalent O(4)MgTi4 square pyramids, corners with two equivalent O(1)MgTi4 trigonal bipyramids, corners with three equivalent O(3)Ti4 trigonal pyramids, an edgeedge with one O(4)MgTi4 square pyramid, and an edgeedge with one O(1)MgTi4 trigonal bipyramid. In the eighth O site, O(8) is bonded in a see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(4) atom.

[CIF] data_MgTi4O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.380 _cell_length_b 5.306 _cell_length_c 5.386 _cell_angle_alpha 108.191 _cell_angle_beta 73.348 _cell_angle_gamma 108.969 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi4O8 _chemical_formula_sum 'Mg1 Ti4 O8' _cell_volume 135.182 _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 0.852 0.570 0.200 1.0 Ti Ti1 1 0.726 0.316 0.678 1.0 Ti Ti2 1 0.117 0.093 0.067 1.0 Ti Ti3 1 0.350 0.700 0.439 1.0 Ti Ti4 1 0.588 0.826 0.938 1.0 O O5 1 0.720 0.944 0.301 1.0 O O6 1 0.551 0.534 0.569 1.0 O O7 1 0.409 0.007 0.751 1.0 O O8 1 0.467 0.457 0.062 1.0 O O9 1 0.936 0.706 0.842 1.0 O O10 1 0.232 0.879 0.225 1.0 O O11 1 0.033 0.396 0.381 1.0 O O12 1 0.881 0.197 0.898 1.0 [/CIF]

PmPrTl2

Fm-3m

cubic

PmPrTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Pm(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Pr(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Tl(1) is bonded in a body-centered cubic geometry to four equivalent Pm(1) and four equivalent Pr(1) atoms.

PmPrTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Pm(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Pm(1)-Tl(1) bond lengths are 3.37 Å. Pr(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Pr(1)-Tl(1) bond lengths are 3.37 Å. Tl(1) is bonded in a body-centered cubic geometry to four equivalent Pm(1) and four equivalent Pr(1) atoms.

[CIF] data_PmPrTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.505 _cell_length_b 5.505 _cell_length_c 5.505 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmPrTl2 _chemical_formula_sum 'Pm1 Pr1 Tl2' _cell_volume 117.965 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pm Pm0 1 0.000 0.000 0.000 1.0 Pr Pr1 1 0.500 0.500 0.500 1.0 Tl Tl2 1 0.750 0.750 0.750 1.0 Tl Tl3 1 0.250 0.250 0.250 1.0 [/CIF]

ZrMn2

P6_3/mmc

hexagonal

ZrMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Mn(1), three equivalent Mn(2), and six equivalent Mn(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Mn(2), and three equivalent Mn(3) atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. In the second Mn site, Mn(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Mn(1), and four equivalent Mn(2) atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. In the third Mn site, Mn(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Mn(1), and four equivalent Mn(3) atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra.

ZrMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. The Zr(1)-Zr(1) bond length is 3.22 Å. All Zr(1)-Zr(2) bond lengths are 3.22 Å. All Zr(1)-Mn(1) bond lengths are 3.08 Å. All Zr(1)-Mn(3) bond lengths are 3.08 Å. All Zr(1)-Mn(2) bond lengths are 3.09 Å. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Mn(1), three equivalent Mn(2), and six equivalent Mn(3) atoms. The Zr(2)-Zr(2) bond length is 3.23 Å. All Zr(2)-Mn(1) bond lengths are 3.09 Å. All Zr(2)-Mn(2) bond lengths are 3.08 Å. All Zr(2)-Mn(3) bond lengths are 3.09 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Mn(2), and three equivalent Mn(3) atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. All Mn(1)-Mn(2) bond lengths are 2.62 Å. All Mn(1)-Mn(3) bond lengths are 2.64 Å. In the second Mn site, Mn(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Mn(1), and four equivalent Mn(2) atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. All Mn(2)-Mn(2) bond lengths are 2.63 Å. In the third Mn site, Mn(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Mn(1), and four equivalent Mn(3) atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. All Mn(3)-Mn(3) bond lengths are 2.63 Å.

[CIF] data_ZrMn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.263 _cell_length_b 5.263 _cell_length_c 17.174 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMn2 _chemical_formula_sum 'Zr8 Mn16' _cell_volume 411.994 _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 Zr Zr0 1 0.000 0.000 0.094 1.0 Zr Zr1 1 1.000 1.000 0.594 1.0 Zr Zr2 1 1.000 1.000 0.906 1.0 Zr Zr3 1 0.000 0.000 0.406 1.0 Zr Zr4 1 0.333 0.667 0.844 1.0 Zr Zr5 1 0.667 0.333 0.344 1.0 Zr Zr6 1 0.667 0.333 0.156 1.0 Zr Zr7 1 0.333 0.667 0.656 1.0 Mn Mn8 1 0.333 0.667 0.125 1.0 Mn Mn9 1 0.667 0.333 0.625 1.0 Mn Mn10 1 0.667 0.333 0.875 1.0 Mn Mn11 1 0.333 0.667 0.375 1.0 Mn Mn12 1 0.500 0.000 0.000 1.0 Mn Mn13 1 0.500 0.500 0.500 1.0 Mn Mn14 1 0.000 0.500 0.500 1.0 Mn Mn15 1 0.000 0.500 0.000 1.0 Mn Mn16 1 0.500 0.500 0.000 1.0 Mn Mn17 1 0.500 0.000 0.500 1.0 Mn Mn18 1 0.167 0.333 0.250 1.0 Mn Mn19 1 0.833 0.167 0.750 1.0 Mn Mn20 1 0.333 0.167 0.750 1.0 Mn Mn21 1 0.667 0.833 0.250 1.0 Mn Mn22 1 0.167 0.833 0.250 1.0 Mn Mn23 1 0.833 0.667 0.750 1.0 [/CIF]

Li3MgV8O16

Cm

monoclinic

Li3MgV8O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(4), and two equivalent O(10) atoms to form LiO4 tetrahedra that share a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the second Li site, Li(2) is bonded to one O(2), one O(9), and two equivalent O(1) atoms to form LiO4 tetrahedra that share a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the third Li site, Li(3) is bonded to one O(3), one O(7), and two equivalent O(8) atoms to form LiO4 tetrahedra that share a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent Mg(1)O6 octahedra, and corners with four equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. Mg(1) is bonded to one O(6), one O(7), two equivalent O(5), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent V(3)O4 tetrahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. There are six inequivalent V sites. In the first V site, V(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 VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to one O(12), one O(2), two equivalent O(1), and two equivalent O(10) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the third V site, V(3) is bonded to one O(11), one O(6), and two equivalent O(5) atoms to form VO4 tetrahedra that share a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent Mg(1)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the fourth V site, V(4) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. In the fifth V site, V(5) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the sixth V site, V(6) is bonded to one O(11), one O(9), two equivalent O(10), and two equivalent O(8) atoms to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, and edges with four equivalent V(5)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(4), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Li(1), one V(4), and two equivalent V(1) atoms to form distorted corner-sharing OLiV3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(3), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(3), and two equivalent V(1) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mg(1), and two equivalent V(5) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mg(1), one V(5), and one V(6) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(6), and two equivalent V(5) atoms. In the tenth O site, O(10) is bonded to one Li(1), one V(2), one V(5), and one V(6) atom to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one V(3), one V(6), and two equivalent V(5) atoms. In the twelfth O site, O(12) is bonded to one Li(1), one V(2), and two equivalent V(5) atoms to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra.

Li3MgV8O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(4), and two equivalent O(10) atoms to form LiO4 tetrahedra that share a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. The Li(1)-O(12) bond length is 2.08 Å. The Li(1)-O(4) bond length is 1.99 Å. Both Li(1)-O(10) bond lengths are 2.06 Å. In the second Li site, Li(2) is bonded to one O(2), one O(9), and two equivalent O(1) atoms to form LiO4 tetrahedra that share a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. The Li(2)-O(2) bond length is 2.02 Å. The Li(2)-O(9) bond length is 1.96 Å. Both Li(2)-O(1) bond lengths are 1.99 Å. In the third Li site, Li(3) is bonded to one O(3), one O(7), and two equivalent O(8) atoms to form LiO4 tetrahedra that share a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent Mg(1)O6 octahedra, and corners with four equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. The Li(3)-O(3) bond length is 2.07 Å. The Li(3)-O(7) bond length is 2.03 Å. Both Li(3)-O(8) bond lengths are 2.03 Å. Mg(1) is bonded to one O(6), one O(7), two equivalent O(5), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent V(3)O4 tetrahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The Mg(1)-O(6) bond length is 2.07 Å. The Mg(1)-O(7) bond length is 2.10 Å. Both Mg(1)-O(5) bond lengths are 2.08 Å. Both Mg(1)-O(8) bond lengths are 2.13 Å. There are six inequivalent V sites. In the first V site, V(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 VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The V(1)-O(1) bond length is 2.02 Å. The V(1)-O(2) bond length is 2.10 Å. The V(1)-O(3) bond length is 2.03 Å. The V(1)-O(4) bond length is 2.02 Å. The V(1)-O(5) bond length is 2.08 Å. The V(1)-O(6) bond length is 2.10 Å. In the second V site, V(2) is bonded to one O(12), one O(2), two equivalent O(1), and two equivalent O(10) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The V(2)-O(12) bond length is 1.97 Å. The V(2)-O(2) bond length is 1.88 Å. Both V(2)-O(1) bond lengths are 1.96 Å. Both V(2)-O(10) bond lengths are 2.07 Å. In the third V site, V(3) is bonded to one O(11), one O(6), and two equivalent O(5) atoms to form VO4 tetrahedra that share a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent Mg(1)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. The V(3)-O(11) bond length is 1.98 Å. The V(3)-O(6) bond length is 1.94 Å. Both V(3)-O(5) bond lengths are 1.94 Å. In the fourth V site, V(4) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The V(4)-O(3) bond length is 2.02 Å. The V(4)-O(4) bond length is 2.02 Å. Both V(4)-O(1) bond lengths are 2.05 Å. Both V(4)-O(5) bond lengths are 2.09 Å. In the fifth V site, V(5) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The V(5)-O(10) bond length is 1.95 Å. The V(5)-O(11) bond length is 2.09 Å. The V(5)-O(12) bond length is 2.04 Å. The V(5)-O(7) bond length is 1.96 Å. The V(5)-O(8) bond length is 1.88 Å. The V(5)-O(9) bond length is 1.97 Å. In the sixth V site, V(6) is bonded to one O(11), one O(9), two equivalent O(10), and two equivalent O(8) atoms to form VO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, and edges with four equivalent V(5)O6 octahedra. The V(6)-O(11) bond length is 2.12 Å. The V(6)-O(9) bond length is 2.08 Å. Both V(6)-O(10) bond lengths are 2.04 Å. Both V(6)-O(8) bond lengths are 2.03 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(4), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Li(1), one V(4), and two equivalent V(1) atoms to form distorted corner-sharing OLiV3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(3), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(3), and two equivalent V(1) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mg(1), and two equivalent V(5) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mg(1), one V(5), and one V(6) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(6), and two equivalent V(5) atoms. In the tenth O site, O(10) is bonded to one Li(1), one V(2), one V(5), and one V(6) atom to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one V(3), one V(6), and two equivalent V(5) atoms. In the twelfth O site, O(12) is bonded to one Li(1), one V(2), and two equivalent V(5) atoms to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra.

[CIF] data_Li3MgV8O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.998 _cell_length_b 5.998 _cell_length_c 10.321 _cell_angle_alpha 74.184 _cell_angle_beta 74.184 _cell_angle_gamma 60.405 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3MgV8O16 _chemical_formula_sum 'Li3 Mg1 V8 O16' _cell_volume 306.398 _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 0.999 0.999 0.001 1.0 Li Li1 1 0.628 0.628 0.122 1.0 Li Li2 1 0.125 0.125 0.629 1.0 Mg Mg3 1 0.814 0.814 0.563 1.0 V V4 1 0.561 0.061 0.307 1.0 V V5 1 0.311 0.311 0.066 1.0 V V6 1 0.501 0.501 0.497 1.0 V V7 1 0.063 0.063 0.311 1.0 V V8 1 0.061 0.561 0.307 1.0 V V9 1 0.053 0.567 0.814 1.0 V V10 1 0.567 0.053 0.814 1.0 V V11 1 0.563 0.563 0.815 1.0 O O12 1 0.416 0.971 0.185 1.0 O O13 1 0.423 0.423 0.178 1.0 O O14 1 0.196 0.196 0.417 1.0 O O15 1 0.971 0.416 0.185 1.0 O O16 1 0.929 0.929 0.205 1.0 O O17 1 0.169 0.697 0.433 1.0 O O18 1 0.697 0.169 0.433 1.0 O O19 1 0.698 0.698 0.433 1.0 O O20 1 0.919 0.919 0.708 1.0 O O21 1 0.928 0.461 0.707 1.0 O O22 1 0.702 0.702 0.923 1.0 O O23 1 0.461 0.928 0.707 1.0 O O24 1 0.653 0.203 0.928 1.0 O O25 1 0.427 0.427 0.699 1.0 O O26 1 0.203 0.653 0.928 1.0 O O27 1 0.210 0.210 0.933 1.0 [/CIF]

KAsO3

P-1

triclinic

KAsO3 crystallizes in the triclinic P-1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to one O(1), one O(5), one O(8), one O(9), and two equivalent O(2) atoms to form KO6 octahedra that share a cornercorner with one As(2)O4 tetrahedra, corners with two equivalent As(3)O4 tetrahedra, corners with three equivalent As(1)O4 tetrahedra, and an edgeedge with one K(1)O6 octahedra. In the second K site, K(2) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(6), one O(8), and two equivalent O(9) atoms. There are three inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with three equivalent K(1)O6 octahedra, a cornercorner with one As(2)O4 tetrahedra, and a cornercorner with one As(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the second As site, As(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form AsO4 tetrahedra that share a cornercorner with one K(1)O6 octahedra, a cornercorner with one As(1)O4 tetrahedra, and a cornercorner with one As(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the third As site, As(3) is bonded to one O(4), one O(7), one O(8), and one O(9) atom to form AsO4 tetrahedra that share corners with two equivalent K(1)O6 octahedra, a cornercorner with one As(1)O4 tetrahedra, and a cornercorner with one As(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-58°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one As(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(3), two equivalent K(1), and one As(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one K(2), one As(1), and one As(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one As(1) and one As(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), and one As(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one K(3), two equivalent K(2), and one As(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one K(2), one As(2), and one As(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one As(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(3), and one As(3) atom.

KAsO3 crystallizes in the triclinic P-1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to one O(1), one O(5), one O(8), one O(9), and two equivalent O(2) atoms to form KO6 octahedra that share a cornercorner with one As(2)O4 tetrahedra, corners with two equivalent As(3)O4 tetrahedra, corners with three equivalent As(1)O4 tetrahedra, and an edgeedge with one K(1)O6 octahedra. The K(1)-O(1) bond length is 2.71 Å. The K(1)-O(5) bond length is 2.90 Å. The K(1)-O(8) bond length is 2.67 Å. The K(1)-O(9) bond length is 2.66 Å. There is one shorter (2.65 Å) and one longer (2.81 Å) K(1)-O(2) bond length. In the second K site, K(2) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms. The K(2)-O(1) bond length is 2.68 Å. The K(2)-O(3) bond length is 3.14 Å. The K(2)-O(7) bond length is 3.19 Å. The K(2)-O(8) bond length is 2.65 Å. There is one shorter (2.76 Å) and one longer (2.79 Å) K(2)-O(5) bond length. Both K(2)-O(6) bond lengths are 2.87 Å. In the third K site, K(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(6), one O(8), and two equivalent O(9) atoms. The K(3)-O(1) bond length is 2.79 Å. The K(3)-O(2) bond length is 3.27 Å. The K(3)-O(6) bond length is 2.68 Å. The K(3)-O(8) bond length is 2.86 Å. There is one shorter (2.68 Å) and one longer (2.99 Å) K(3)-O(9) bond length. There are three inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with three equivalent K(1)O6 octahedra, a cornercorner with one As(2)O4 tetrahedra, and a cornercorner with one As(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-58°. The As(1)-O(1) bond length is 1.65 Å. The As(1)-O(2) bond length is 1.64 Å. The As(1)-O(3) bond length is 1.79 Å. The As(1)-O(4) bond length is 1.78 Å. In the second As site, As(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form AsO4 tetrahedra that share a cornercorner with one K(1)O6 octahedra, a cornercorner with one As(1)O4 tetrahedra, and a cornercorner with one As(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. The As(2)-O(3) bond length is 1.79 Å. The As(2)-O(5) bond length is 1.65 Å. The As(2)-O(6) bond length is 1.65 Å. The As(2)-O(7) bond length is 1.79 Å. In the third As site, As(3) is bonded to one O(4), one O(7), one O(8), and one O(9) atom to form AsO4 tetrahedra that share corners with two equivalent K(1)O6 octahedra, a cornercorner with one As(1)O4 tetrahedra, and a cornercorner with one As(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-58°. The As(3)-O(4) bond length is 1.78 Å. The As(3)-O(7) bond length is 1.78 Å. The As(3)-O(8) bond length is 1.65 Å. The As(3)-O(9) bond length is 1.65 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one As(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(3), two equivalent K(1), and one As(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one K(2), one As(1), and one As(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one As(1) and one As(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), and one As(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one K(3), two equivalent K(2), and one As(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one K(2), one As(2), and one As(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one As(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(3), and one As(3) atom.

[CIF] data_KAsO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.560 _cell_length_b 7.563 _cell_length_c 10.320 _cell_angle_alpha 85.729 _cell_angle_beta 111.250 _cell_angle_gamma 106.861 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAsO3 _chemical_formula_sum 'K6 As6 O18' _cell_volume 525.978 _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 K K0 1 0.090 0.105 0.838 1.0 K K1 1 0.910 0.895 0.162 1.0 K K2 1 0.246 0.238 0.503 1.0 K K3 1 0.754 0.762 0.497 1.0 K K4 1 0.726 0.460 0.835 1.0 K K5 1 0.274 0.540 0.165 1.0 As As6 1 0.529 0.981 0.801 1.0 As As7 1 0.471 0.019 0.199 1.0 As As8 1 0.271 0.736 0.525 1.0 As As9 1 0.729 0.264 0.475 1.0 As As10 1 0.169 0.641 0.795 1.0 As As11 1 0.831 0.359 0.205 1.0 O O12 1 0.408 0.139 0.765 1.0 O O13 1 0.592 0.861 0.235 1.0 O O14 1 0.765 0.039 0.898 1.0 O O15 1 0.235 0.961 0.102 1.0 O O16 1 0.502 0.873 0.644 1.0 O O17 1 0.498 0.127 0.356 1.0 O O18 1 0.411 0.788 0.880 1.0 O O19 1 0.589 0.212 0.120 1.0 O O20 1 0.115 0.860 0.457 1.0 O O21 1 0.885 0.140 0.543 1.0 O O22 1 0.334 0.618 0.429 1.0 O O23 1 0.666 0.382 0.571 1.0 O O24 1 0.194 0.572 0.642 1.0 O O25 1 0.806 0.428 0.358 1.0 O O26 1 1.000 0.753 0.755 1.0 O O27 1 0.000 0.247 0.245 1.0 O O28 1 0.143 0.459 0.892 1.0 O O29 1 0.857 0.541 0.108 1.0 [/CIF]

NiYSb

F-43m

cubic

NiYSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Y(1) is bonded in a 10-coordinate geometry to four equivalent Ni(1) and six equivalent Sb(1) atoms. Ni(1) is bonded in a body-centered cubic geometry to four equivalent Y(1) and four equivalent Sb(1) atoms. Sb(1) is bonded in a distorted q6 geometry to six equivalent Y(1) and four equivalent Ni(1) atoms.

NiYSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Y(1) is bonded in a 10-coordinate geometry to four equivalent Ni(1) and six equivalent Sb(1) atoms. All Y(1)-Ni(1) bond lengths are 2.74 Å. All Y(1)-Sb(1) bond lengths are 3.17 Å. Ni(1) is bonded in a body-centered cubic geometry to four equivalent Y(1) and four equivalent Sb(1) atoms. All Ni(1)-Sb(1) bond lengths are 2.74 Å. Sb(1) is bonded in a distorted q6 geometry to six equivalent Y(1) and four equivalent Ni(1) atoms.

[CIF] data_YNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.477 _cell_length_b 4.477 _cell_length_c 4.477 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiSb _chemical_formula_sum 'Y1 Ni1 Sb1' _cell_volume 63.473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.500 0.500 0.500 1.0 Ni Ni1 1 0.250 0.250 0.250 1.0 Sb Sb2 1 0.000 0.000 0.000 1.0 [/CIF]

KCN

P1

triclinic

KCN crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one C(1), one C(3), two equivalent C(2), one N(2), one N(3), and two equivalent N(4) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to one C(1), one C(2), one C(3), two equivalent C(4), one N(1), one N(3), and two equivalent N(2) atoms. In the third K site, K(3) is bonded in a 9-coordinate geometry to one C(2), one C(4), two equivalent C(1), one N(1), one N(2), one N(4), and two equivalent N(3) atoms. In the fourth K site, K(4) is bonded in a 9-coordinate geometry to one C(1), one C(2), one C(4), two equivalent C(3), one N(2), one N(4), and two equivalent N(1) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one K(1), one K(2), one K(4), two equivalent K(3), and one N(2) atom. In the second C site, C(2) is bonded in a distorted single-bond geometry to one K(2), one K(3), one K(4), two equivalent K(1), and one N(1) atom. In the third C site, C(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), two equivalent K(4), and one N(4) atom. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one K(3), one K(4), two equivalent K(2), and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one K(2), one K(3), two equivalent K(4), and one C(2) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one K(1), one K(3), one K(4), two equivalent K(2), and one C(1) atom. In the third N site, N(3) is bonded in a 1-coordinate geometry to one K(1), one K(2), two equivalent K(3), and one C(4) atom. In the fourth N site, N(4) is bonded in a 1-coordinate geometry to one K(3), one K(4), two equivalent K(1), and one C(3) atom.

KCN crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one C(1), one C(3), two equivalent C(2), one N(2), one N(3), and two equivalent N(4) atoms. The K(1)-C(1) bond length is 3.22 Å. The K(1)-C(3) bond length is 3.11 Å. There is one shorter (2.99 Å) and one longer (3.17 Å) K(1)-C(2) bond length. The K(1)-N(2) bond length is 3.37 Å. The K(1)-N(3) bond length is 2.90 Å. There is one shorter (2.94 Å) and one longer (3.21 Å) K(1)-N(4) bond length. In the second K site, K(2) is bonded in a 9-coordinate geometry to one C(1), one C(2), one C(3), two equivalent C(4), one N(1), one N(3), and two equivalent N(2) atoms. The K(2)-C(1) bond length is 3.42 Å. The K(2)-C(2) bond length is 3.31 Å. The K(2)-C(3) bond length is 2.98 Å. There is one shorter (3.00 Å) and one longer (3.20 Å) K(2)-C(4) bond length. The K(2)-N(1) bond length is 3.19 Å. The K(2)-N(3) bond length is 3.13 Å. There is one shorter (2.96 Å) and one longer (3.14 Å) K(2)-N(2) bond length. In the third K site, K(3) is bonded in a 9-coordinate geometry to one C(2), one C(4), two equivalent C(1), one N(1), one N(2), one N(4), and two equivalent N(3) atoms. The K(3)-C(2) bond length is 3.14 Å. The K(3)-C(4) bond length is 3.18 Å. There is one shorter (2.97 Å) and one longer (3.05 Å) K(3)-C(1) bond length. The K(3)-N(1) bond length is 3.25 Å. The K(3)-N(2) bond length is 3.33 Å. The K(3)-N(4) bond length is 3.00 Å. There is one shorter (3.02 Å) and one longer (3.24 Å) K(3)-N(3) bond length. In the fourth K site, K(4) is bonded in a 9-coordinate geometry to one C(1), one C(2), one C(4), two equivalent C(3), one N(2), one N(4), and two equivalent N(1) atoms. The K(4)-C(1) bond length is 3.22 Å. The K(4)-C(2) bond length is 3.29 Å. The K(4)-C(4) bond length is 3.05 Å. There is one shorter (3.05 Å) and one longer (3.24 Å) K(4)-C(3) bond length. The K(4)-N(2) bond length is 3.11 Å. The K(4)-N(4) bond length is 3.21 Å. There is one shorter (2.93 Å) and one longer (3.01 Å) K(4)-N(1) bond length. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one K(1), one K(2), one K(4), two equivalent K(3), and one N(2) atom. The C(1)-N(2) bond length is 1.18 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one K(2), one K(3), one K(4), two equivalent K(1), and one N(1) atom. The C(2)-N(1) bond length is 1.18 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), two equivalent K(4), and one N(4) atom. The C(3)-N(4) bond length is 1.18 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one K(3), one K(4), two equivalent K(2), and one N(3) atom. The C(4)-N(3) bond length is 1.18 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one K(2), one K(3), two equivalent K(4), and one C(2) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one K(1), one K(3), one K(4), two equivalent K(2), and one C(1) atom. In the third N site, N(3) is bonded in a 1-coordinate geometry to one K(1), one K(2), two equivalent K(3), and one C(4) atom. In the fourth N site, N(4) is bonded in a 1-coordinate geometry to one K(3), one K(4), two equivalent K(1), and one C(3) atom.

[CIF] data_KCN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.399 _cell_length_b 4.602 _cell_length_c 8.360 _cell_angle_alpha 74.515 _cell_angle_beta 89.996 _cell_angle_gamma 62.481 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCN _chemical_formula_sum 'K2 C2 N2' _cell_volume 143.131 _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 C C0 1 0.047 0.930 0.450 1.0 C C1 1 0.418 0.126 0.948 1.0 K K2 1 0.290 0.439 0.249 1.0 K K3 1 0.707 0.568 0.746 1.0 N N4 1 0.951 0.073 0.553 1.0 N N5 1 0.588 0.865 0.055 1.0 [/CIF]

BaHf(PO4)2

C2/m

monoclinic

BaHf(PO4)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent O(1) and six equivalent O(3) atoms. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Hf(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom.

BaHf(PO4)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent O(1) and six equivalent O(3) atoms. All Ba(1)-O(1) bond lengths are 2.86 Å. There are two shorter (2.91 Å) and four longer (3.18 Å) Ba(1)-O(3) bond lengths. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Both Hf(1)-O(2) bond lengths are 2.02 Å. All Hf(1)-O(1) bond lengths are 2.09 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-39°. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.52 Å. Both P(1)-O(1) bond lengths are 1.56 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Hf(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom.

[CIF] data_BaHf(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.100 _cell_length_b 5.100 _cell_length_c 7.956 _cell_angle_alpha 86.939 _cell_angle_beta 86.939 _cell_angle_gamma 63.226 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHf(PO4)2 _chemical_formula_sum 'Ba1 Hf1 P2 O8' _cell_volume 184.393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.500 1.0 Hf Hf1 1 0.000 0.000 0.000 1.0 P P2 1 0.362 0.362 0.780 1.0 P P3 1 0.638 0.638 0.220 1.0 O O4 1 0.302 0.775 0.187 1.0 O O5 1 0.223 0.223 0.910 1.0 O O6 1 0.318 0.318 0.597 1.0 O O7 1 0.682 0.682 0.403 1.0 O O8 1 0.777 0.777 0.090 1.0 O O9 1 0.775 0.302 0.187 1.0 O O10 1 0.225 0.698 0.813 1.0 O O11 1 0.698 0.225 0.813 1.0 [/CIF]

Ti7Fe13O30

P1

triclinic

Ti7Fe13O30 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are seven inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(26), one O(28), one O(3), one O(5), and one O(7) atom to form TiO6 octahedra that share a cornercorner with one Ti(7)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(12)O6 octahedra, an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(13)O6 octahedra, and a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share a cornercorner with one Fe(13)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-60°. In the third Ti site, Ti(3) is bonded to one O(10), one O(12), one O(15), one O(17), one O(19), and one O(8) atom to form distorted TiO6 octahedra that share a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra, an edgeedge with one Fe(9)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-60°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(11), one O(13), one O(15), one O(6), and one O(8) atom to form distorted TiO6 octahedra that share a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. In the fifth Ti site, Ti(5) is bonded to one O(14), one O(16), one O(18), one O(21), one O(23), and one O(25) atom to form distorted TiO6 octahedra that share a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra, an edgeedge with one Fe(11)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the sixth Ti site, Ti(6) is bonded to one O(16), one O(18), one O(20), one O(21), one O(23), and one O(25) atom to form distorted TiO6 octahedra that share a cornercorner with one Fe(8)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra, an edgeedge with one Fe(7)O6 octahedra, edges with two equivalent Fe(10)O6 octahedra, and a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the seventh Ti site, Ti(7) is bonded to one O(22), one O(24), one O(26), one O(27), one O(29), and one O(30) atom to form distorted TiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Fe(8)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra, corners with three equivalent Fe(13)O6 octahedra, an edgeedge with one Fe(10)O6 octahedra, edges with two equivalent Fe(12)O6 octahedra, and a faceface with one Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. There are thirteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(28), one O(3), one O(5), and one O(7) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(13)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, an edgeedge with one Fe(12)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(2), one O(4), one O(6), and one O(9) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-66°. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(4), one O(6), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(2), one O(4), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(12), one O(14), one O(15), one O(17), and one O(19) atom to form FeO6 octahedra that share a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra, an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(13), one O(15), one O(17), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(7)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-68°. In the seventh Fe site, Fe(7) is bonded to one O(12), one O(14), one O(16), one O(17), one O(19), and one O(21) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(9)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, an edgeedge with one Ti(6)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and a faceface with one Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-69°. In the eighth Fe site, Fe(8) is bonded to one O(20), one O(22), one O(24), one O(27), one O(29), and one O(30) atom to form FeO6 octahedra that share a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra, corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(12)O6 octahedra, an edgeedge with one Fe(13)O6 octahedra, edges with two equivalent Fe(11)O6 octahedra, and a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the ninth Fe site, Fe(9) is bonded to one O(12), one O(14), one O(16), one O(19), one O(21), and one O(23) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(10)O6 octahedra, corners with two equivalent Fe(7)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and a faceface with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-69°. In the tenth Fe site, Fe(10) is bonded to one O(18), one O(20), one O(22), one O(23), one O(25), and one O(27) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(9)O6 octahedra, corners with two equivalent Fe(11)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra, an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and a faceface with one Fe(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-64°. In the eleventh Fe site, Fe(11) is bonded to one O(18), one O(20), one O(22), one O(25), one O(27), and one O(29) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(12)O6 octahedra, corners with two equivalent Fe(10)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, corners with three equivalent Ti(7)O6 octahedra, an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and a faceface with one Fe(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-64°. In the twelfth Fe site, Fe(12) is bonded to one O(24), one O(26), one O(28), one O(29), one O(3), and one O(30) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(11)O6 octahedra, corners with two equivalent Fe(13)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and a faceface with one Fe(13)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-64°. In the thirteenth Fe site, Fe(13) is bonded to one O(24), one O(26), one O(28), one O(3), one O(30), and one O(5) atom to form FeO6 octahedra that share a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Fe(12)O6 octahedra, corners with three equivalent Ti(7)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and a faceface with one Fe(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(2), one Fe(1), and one Fe(4) atom. In the second O site, O(2) is bonded to one Ti(2), one Fe(1), one Fe(2), and one Fe(4) atom to form OTiFe3 trigonal pyramids that share a cornercorner with one O(6)TiFe3 trigonal pyramid, a cornercorner with one O(9)TiFe3 trigonal pyramid, corners with three equivalent O(7)Ti2Fe2 trigonal pyramids, corners with three equivalent O(4)TiFe3 trigonal pyramids, an edgeedge with one O(11)TiFe3 trigonal pyramid, and an edgeedge with one O(9)TiFe3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Ti(1), one Fe(1), one Fe(12), and one Fe(13) atom. In the fourth O site, O(4) is bonded to one Ti(2), one Fe(2), one Fe(3), and one Fe(4) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(11)TiFe3 trigonal pyramid, corners with two equivalent O(7)Ti2Fe2 trigonal pyramids, corners with two equivalent O(6)TiFe3 trigonal pyramids, corners with three equivalent O(2)TiFe3 trigonal pyramids, an edgeedge with one O(11)TiFe3 trigonal pyramid, and edges with two equivalent O(9)TiFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Fe(1), and one Fe(13) atom. In the sixth O site, O(6) is bonded to one Ti(4), one Fe(2), one Fe(3), and one Fe(6) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(17)TiFe3 trigonal pyramid, a cornercorner with one O(2)TiFe3 trigonal pyramid, corners with two equivalent O(4)TiFe3 trigonal pyramids, corners with two equivalent O(9)TiFe3 trigonal pyramids, corners with three equivalent O(11)TiFe3 trigonal pyramids, and an edgeedge with one O(15)Ti2Fe2 trigonal pyramid. In the seventh O site, O(7) is bonded to one Ti(1), one Ti(2), one Fe(1), and one Fe(4) atom to form distorted OTi2Fe2 trigonal pyramids that share a cornercorner with one O(26)Ti2Fe2 trigonal pyramid, a cornercorner with one O(11)TiFe3 trigonal pyramid, corners with two equivalent O(4)TiFe3 trigonal pyramids, corners with two equivalent O(9)TiFe3 trigonal pyramids, and corners with three equivalent O(2)TiFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ti(3), one Ti(4), one Fe(3), and one Fe(6) atom. In the ninth O site, O(9) is bonded to one Ti(2), one Fe(2), one Fe(3), and one Fe(4) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(2)TiFe3 trigonal pyramid, corners with two equivalent O(7)Ti2Fe2 trigonal pyramids, corners with two equivalent O(6)TiFe3 trigonal pyramids, corners with three equivalent O(11)TiFe3 trigonal pyramids, an edgeedge with one O(2)TiFe3 trigonal pyramid, and edges with two equivalent O(4)TiFe3 trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ti(3), one Ti(4), one Fe(5), and one Fe(6) atom. In the eleventh O site, O(11) is bonded to one Ti(4), one Fe(2), one Fe(3), and one Fe(4) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(15)Ti2Fe2 trigonal pyramid, a cornercorner with one O(7)Ti2Fe2 trigonal pyramid, a cornercorner with one O(4)TiFe3 trigonal pyramid, corners with three equivalent O(6)TiFe3 trigonal pyramids, corners with three equivalent O(9)TiFe3 trigonal pyramids, an edgeedge with one O(2)TiFe3 trigonal pyramid, and an edgeedge with one O(4)TiFe3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Ti(3), one Fe(5), one Fe(7), and one Fe(9) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(23)Ti2Fe2 trigonal pyramid, corners with two equivalent O(15)Ti2Fe2 trigonal pyramids, corners with three equivalent O(17)TiFe3 trigonal pyramids, and edges with two equivalent O(19)TiFe3 trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted see-saw-like geometry to one Ti(4), one Fe(2), one Fe(3), and one Fe(6) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ti(5), one Fe(5), one Fe(7), and one Fe(9) atom. In the fifteenth O site, O(15) is bonded to one Ti(3), one Ti(4), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OTi2Fe2 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Ti(5), one Ti(6), one Fe(7), and one Fe(9) atom. In the seventeenth O site, O(17) is bonded to one Ti(3), one Fe(5), one Fe(6), and one Fe(7) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(19)TiFe3 trigonal pyramid, a cornercorner with one O(6)TiFe3 trigonal pyramid, corners with three equivalent O(15)Ti2Fe2 trigonal pyramids, corners with three equivalent O(12)TiFe3 trigonal pyramids, and an edgeedge with one O(19)TiFe3 trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Ti(5), one Ti(6), one Fe(10), and one Fe(11) atom to form distorted OTi2Fe2 trigonal pyramids that share a cornercorner with one O(20)TiFe3 trigonal pyramid, a cornercorner with one O(29)TiFe3 trigonal pyramid, corners with three equivalent O(23)Ti2Fe2 trigonal pyramids, an edgeedge with one O(20)TiFe3 trigonal pyramid, an edgeedge with one O(27)TiFe3 trigonal pyramid, and edges with two equivalent O(25)Ti2Fe2 trigonal pyramids. In the nineteenth O site, O(19) is bonded to one Ti(3), one Fe(5), one Fe(7), and one Fe(9) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(23)Ti2Fe2 trigonal pyramid, a cornercorner with one O(17)TiFe3 trigonal pyramid, corners with two equivalent O(15)Ti2Fe2 trigonal pyramids, an edgeedge with one O(17)TiFe3 trigonal pyramid, and edges with two equivalent O(12)TiFe3 trigonal pyramids. In the twentieth O site, O(20) is bonded to one Ti(6), one Fe(10), one Fe(11), and one Fe(8) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(18)Ti2Fe2 trigonal pyramid, a cornercorner with one O(24)TiFe3 trigonal pyramid, a cornercorner with one O(27)TiFe3 trigonal pyramid, corners with three equivalent O(25)Ti2Fe2 trigonal pyramids, an edgeedge with one O(18)Ti2Fe2 trigonal pyramid, an edgeedge with one O(23)Ti2Fe2 trigonal pyramid, an edgeedge with one O(27)TiFe3 trigonal pyramid, and an edgeedge with one O(29)TiFe3 trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Ti(5), one Ti(6), one Fe(7), and one Fe(9) atom. In the twenty-second O site, O(22) is bonded in a distorted see-saw-like geometry to one Ti(7), one Fe(10), one Fe(11), and one Fe(8) atom. In the twenty-third O site, O(23) is bonded to one Ti(5), one Ti(6), one Fe(10), and one Fe(9) atom to form distorted OTi2Fe2 trigonal pyramids that share a cornercorner with one O(25)Ti2Fe2 trigonal pyramid, a cornercorner with one O(12)TiFe3 trigonal pyramid, a cornercorner with one O(19)TiFe3 trigonal pyramid, a cornercorner with one O(27)TiFe3 trigonal pyramid, corners with three equivalent O(18)Ti2Fe2 trigonal pyramids, an edgeedge with one O(25)Ti2Fe2 trigonal pyramid, and an edgeedge with one O(20)TiFe3 trigonal pyramid. In the twenty-fourth O site, O(24) is bonded to one Ti(7), one Fe(12), one Fe(13), and one Fe(8) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(26)Ti2Fe2 trigonal pyramid, a cornercorner with one O(20)TiFe3 trigonal pyramid, corners with two equivalent O(27)TiFe3 trigonal pyramids, corners with three equivalent O(29)TiFe3 trigonal pyramids, and an edgeedge with one O(26)Ti2Fe2 trigonal pyramid. In the twenty-fifth O site, O(25) is bonded to one Ti(5), one Ti(6), one Fe(10), and one Fe(11) atom to form distorted OTi2Fe2 trigonal pyramids that share a cornercorner with one O(23)Ti2Fe2 trigonal pyramid, a cornercorner with one O(29)TiFe3 trigonal pyramid, corners with two equivalent O(27)TiFe3 trigonal pyramids, corners with three equivalent O(20)TiFe3 trigonal pyramids, an edgeedge with one O(23)Ti2Fe2 trigonal pyramid, and edges with two equivalent O(18)Ti2Fe2 trigonal pyramids. In the twenty-sixth O site, O(26) is bonded to one Ti(1), one Ti(7), one Fe(12), and one Fe(13) atom to form distorted OTi2Fe2 trigonal pyramids that share a cornercorner with one O(7)Ti2Fe2 trigonal pyramid, a cornercorner with one O(24)TiFe3 trigonal pyramid, a cornercorner with one O(27)TiFe3 trigonal pyramid, an edgeedge with one O(24)TiFe3 trigonal pyramid, and an edgeedge with one O(29)TiFe3 trigonal pyramid. In the twenty-seventh O site, O(27) is bonded to one Ti(7), one Fe(10), one Fe(11), and one Fe(8) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(23)Ti2Fe2 trigonal pyramid, a cornercorner with one O(26)Ti2Fe2 trigonal pyramid, a cornercorner with one O(20)TiFe3 trigonal pyramid, corners with two equivalent O(25)Ti2Fe2 trigonal pyramids, corners with two equivalent O(24)TiFe3 trigonal pyramids, corners with three equivalent O(29)TiFe3 trigonal pyramids, an edgeedge with one O(18)Ti2Fe2 trigonal pyramid, and an edgeedge with one O(20)TiFe3 trigonal pyramid. In the twenty-eighth O site, O(28) is bonded in a distorted see-saw-like geometry to one Ti(1), one Fe(1), one Fe(12), and one Fe(13) atom. In the twenty-ninth O site, O(29) is bonded to one Ti(7), one Fe(11), one Fe(12), and one Fe(8) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(18)Ti2Fe2 trigonal pyramid, a cornercorner with one O(25)Ti2Fe2 trigonal pyramid, corners with three equivalent O(24)TiFe3 trigonal pyramids, corners with three equivalent O(27)TiFe3 trigonal pyramids, an edgeedge with one O(26)Ti2Fe2 trigonal pyramid, and an edgeedge with one O(20)TiFe3 trigonal pyramid. In the thirtieth O site, O(30) is bonded in a see-saw-like geometry to one Ti(7), one Fe(12), one Fe(13), and one Fe(8) atom.

Ti7Fe13O30 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are seven inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(26), one O(28), one O(3), one O(5), and one O(7) atom to form TiO6 octahedra that share a cornercorner with one Ti(7)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(12)O6 octahedra, an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(13)O6 octahedra, and a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. The Ti(1)-O(1) bond length is 1.87 Å. The Ti(1)-O(26) bond length is 2.04 Å. The Ti(1)-O(28) bond length is 2.06 Å. The Ti(1)-O(3) bond length is 1.87 Å. The Ti(1)-O(5) bond length is 2.16 Å. The Ti(1)-O(7) bond length is 2.09 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share a cornercorner with one Fe(13)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-60°. The Ti(2)-O(1) bond length is 2.29 Å. The Ti(2)-O(2) bond length is 2.02 Å. The Ti(2)-O(4) bond length is 1.87 Å. The Ti(2)-O(5) bond length is 1.88 Å. The Ti(2)-O(7) bond length is 1.97 Å. The Ti(2)-O(9) bond length is 2.08 Å. In the third Ti site, Ti(3) is bonded to one O(10), one O(12), one O(15), one O(17), one O(19), and one O(8) atom to form distorted TiO6 octahedra that share a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra, an edgeedge with one Fe(9)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-60°. The Ti(3)-O(10) bond length is 2.19 Å. The Ti(3)-O(12) bond length is 1.90 Å. The Ti(3)-O(15) bond length is 1.91 Å. The Ti(3)-O(17) bond length is 2.01 Å. The Ti(3)-O(19) bond length is 2.14 Å. The Ti(3)-O(8) bond length is 1.90 Å. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(11), one O(13), one O(15), one O(6), and one O(8) atom to form distorted TiO6 octahedra that share a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. The Ti(4)-O(10) bond length is 1.89 Å. The Ti(4)-O(11) bond length is 1.95 Å. The Ti(4)-O(13) bond length is 1.84 Å. The Ti(4)-O(15) bond length is 2.15 Å. The Ti(4)-O(6) bond length is 2.07 Å. The Ti(4)-O(8) bond length is 2.18 Å. In the fifth Ti site, Ti(5) is bonded to one O(14), one O(16), one O(18), one O(21), one O(23), and one O(25) atom to form distorted TiO6 octahedra that share a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(7)O6 octahedra, an edgeedge with one Fe(11)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. The Ti(5)-O(14) bond length is 1.81 Å. The Ti(5)-O(16) bond length is 1.97 Å. The Ti(5)-O(18) bond length is 2.06 Å. The Ti(5)-O(21) bond length is 1.92 Å. The Ti(5)-O(23) bond length is 2.13 Å. The Ti(5)-O(25) bond length is 2.16 Å. In the sixth Ti site, Ti(6) is bonded to one O(16), one O(18), one O(20), one O(21), one O(23), and one O(25) atom to form distorted TiO6 octahedra that share a cornercorner with one Fe(8)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra, an edgeedge with one Fe(7)O6 octahedra, edges with two equivalent Fe(10)O6 octahedra, and a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. The Ti(6)-O(16) bond length is 2.11 Å. The Ti(6)-O(18) bond length is 1.93 Å. The Ti(6)-O(20) bond length is 1.88 Å. The Ti(6)-O(21) bond length is 1.95 Å. The Ti(6)-O(23) bond length is 2.11 Å. The Ti(6)-O(25) bond length is 2.04 Å. In the seventh Ti site, Ti(7) is bonded to one O(22), one O(24), one O(26), one O(27), one O(29), and one O(30) atom to form distorted TiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Fe(8)O6 octahedra, corners with three equivalent Fe(11)O6 octahedra, corners with three equivalent Fe(13)O6 octahedra, an edgeedge with one Fe(10)O6 octahedra, edges with two equivalent Fe(12)O6 octahedra, and a faceface with one Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. The Ti(7)-O(22) bond length is 2.08 Å. The Ti(7)-O(24) bond length is 1.91 Å. The Ti(7)-O(26) bond length is 1.92 Å. The Ti(7)-O(27) bond length is 1.92 Å. The Ti(7)-O(29) bond length is 2.10 Å. The Ti(7)-O(30) bond length is 2.09 Å. There are thirteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(28), one O(3), one O(5), and one O(7) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(13)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, an edgeedge with one Fe(12)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. The Fe(1)-O(1) bond length is 2.09 Å. The Fe(1)-O(2) bond length is 2.00 Å. The Fe(1)-O(28) bond length is 2.15 Å. The Fe(1)-O(3) bond length is 2.14 Å. The Fe(1)-O(5) bond length is 2.29 Å. The Fe(1)-O(7) bond length is 2.24 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(2), one O(4), one O(6), and one O(9) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-66°. The Fe(2)-O(11) bond length is 2.28 Å. The Fe(2)-O(13) bond length is 2.18 Å. The Fe(2)-O(2) bond length is 2.08 Å. The Fe(2)-O(4) bond length is 2.28 Å. The Fe(2)-O(6) bond length is 2.00 Å. The Fe(2)-O(9) bond length is 2.09 Å. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(4), one O(6), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. The Fe(3)-O(11) bond length is 2.14 Å. The Fe(3)-O(13) bond length is 2.10 Å. The Fe(3)-O(4) bond length is 2.22 Å. The Fe(3)-O(6) bond length is 1.95 Å. The Fe(3)-O(8) bond length is 2.00 Å. The Fe(3)-O(9) bond length is 2.00 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(2), one O(4), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. The Fe(4)-O(1) bond length is 2.15 Å. The Fe(4)-O(11) bond length is 2.00 Å. The Fe(4)-O(2) bond length is 2.04 Å. The Fe(4)-O(4) bond length is 2.04 Å. The Fe(4)-O(7) bond length is 2.07 Å. The Fe(4)-O(9) bond length is 2.08 Å. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(12), one O(14), one O(15), one O(17), and one O(19) atom to form FeO6 octahedra that share a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(9)O6 octahedra, an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. The Fe(5)-O(10) bond length is 2.09 Å. The Fe(5)-O(12) bond length is 2.12 Å. The Fe(5)-O(14) bond length is 2.12 Å. The Fe(5)-O(15) bond length is 2.06 Å. The Fe(5)-O(17) bond length is 2.07 Å. The Fe(5)-O(19) bond length is 2.10 Å. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(13), one O(15), one O(17), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(7)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-68°. The Fe(6)-O(10) bond length is 2.08 Å. The Fe(6)-O(13) bond length is 2.13 Å. The Fe(6)-O(15) bond length is 2.22 Å. The Fe(6)-O(17) bond length is 2.01 Å. The Fe(6)-O(6) bond length is 2.16 Å. The Fe(6)-O(8) bond length is 2.29 Å. In the seventh Fe site, Fe(7) is bonded to one O(12), one O(14), one O(16), one O(17), one O(19), and one O(21) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(9)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, an edgeedge with one Ti(6)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and a faceface with one Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-69°. The Fe(7)-O(12) bond length is 2.19 Å. The Fe(7)-O(14) bond length is 2.29 Å. The Fe(7)-O(16) bond length is 2.18 Å. The Fe(7)-O(17) bond length is 1.97 Å. The Fe(7)-O(19) bond length is 2.02 Å. The Fe(7)-O(21) bond length is 2.33 Å. In the eighth Fe site, Fe(8) is bonded to one O(20), one O(22), one O(24), one O(27), one O(29), and one O(30) atom to form FeO6 octahedra that share a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra, corners with three equivalent Fe(10)O6 octahedra, corners with three equivalent Fe(12)O6 octahedra, an edgeedge with one Fe(13)O6 octahedra, edges with two equivalent Fe(11)O6 octahedra, and a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The Fe(8)-O(20) bond length is 2.07 Å. The Fe(8)-O(22) bond length is 2.10 Å. The Fe(8)-O(24) bond length is 2.00 Å. The Fe(8)-O(27) bond length is 2.03 Å. The Fe(8)-O(29) bond length is 2.10 Å. The Fe(8)-O(30) bond length is 2.04 Å. In the ninth Fe site, Fe(9) is bonded to one O(12), one O(14), one O(16), one O(19), one O(21), and one O(23) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(10)O6 octahedra, corners with two equivalent Fe(7)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and a faceface with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-69°. The Fe(9)-O(12) bond length is 2.05 Å. The Fe(9)-O(14) bond length is 2.09 Å. The Fe(9)-O(16) bond length is 2.02 Å. The Fe(9)-O(19) bond length is 1.89 Å. The Fe(9)-O(21) bond length is 2.32 Å. The Fe(9)-O(23) bond length is 2.09 Å. In the tenth Fe site, Fe(10) is bonded to one O(18), one O(20), one O(22), one O(23), one O(25), and one O(27) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(9)O6 octahedra, corners with two equivalent Fe(11)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra, an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and a faceface with one Fe(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-64°. The Fe(10)-O(18) bond length is 2.20 Å. The Fe(10)-O(20) bond length is 2.18 Å. The Fe(10)-O(22) bond length is 1.95 Å. The Fe(10)-O(23) bond length is 2.00 Å. The Fe(10)-O(25) bond length is 1.98 Å. The Fe(10)-O(27) bond length is 2.15 Å. In the eleventh Fe site, Fe(11) is bonded to one O(18), one O(20), one O(22), one O(25), one O(27), and one O(29) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(12)O6 octahedra, corners with two equivalent Fe(10)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, corners with three equivalent Ti(7)O6 octahedra, an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and a faceface with one Fe(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-64°. The Fe(11)-O(18) bond length is 2.25 Å. The Fe(11)-O(20) bond length is 2.27 Å. The Fe(11)-O(22) bond length is 2.09 Å. The Fe(11)-O(25) bond length is 2.11 Å. The Fe(11)-O(27) bond length is 2.23 Å. The Fe(11)-O(29) bond length is 2.02 Å. In the twelfth Fe site, Fe(12) is bonded to one O(24), one O(26), one O(28), one O(29), one O(3), and one O(30) atom to form distorted FeO6 octahedra that share a cornercorner with one Fe(11)O6 octahedra, corners with two equivalent Fe(13)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(8)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and a faceface with one Fe(13)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-64°. The Fe(12)-O(24) bond length is 2.22 Å. The Fe(12)-O(26) bond length is 2.21 Å. The Fe(12)-O(28) bond length is 1.93 Å. The Fe(12)-O(29) bond length is 1.99 Å. The Fe(12)-O(3) bond length is 2.10 Å. The Fe(12)-O(30) bond length is 1.97 Å. In the thirteenth Fe site, Fe(13) is bonded to one O(24), one O(26), one O(28), one O(3), one O(30), and one O(5) atom to form FeO6 octahedra that share a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Fe(12)O6 octahedra, corners with three equivalent Ti(7)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and a faceface with one Fe(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. The Fe(13)-O(24) bond length is 2.18 Å. The Fe(13)-O(26) bond length is 2.20 Å. The Fe(13)-O(28) bond length is 2.07 Å. The Fe(13)-O(3) bond length is 2.08 Å. The Fe(13)-O(30) bond length is 2.11 Å. The Fe(13)-O(5) bond length is 2.06 Å. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(2), one Fe(1), and one Fe(4) atom. In the second O site, O(2) is bonded to one Ti(2), one Fe(1), one Fe(2), and one Fe(4) atom to form OTiFe3 trigonal pyramids that share a cornercorner with one O(6)TiFe3 trigonal pyramid, a cornercorner with one O(9)TiFe3 trigonal pyramid, corners with three equivalent O(7)Ti2Fe2 trigonal pyramids, corners with three equivalent O(4)TiFe3 trigonal pyramids, an edgeedge with one O(11)TiFe3 trigonal pyramid, and an edgeedge with one O(9)TiFe3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Ti(1), one Fe(1), one Fe(12), and one Fe(13) atom. In the fourth O site, O(4) is bonded to one Ti(2), one Fe(2), one Fe(3), and one Fe(4) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(11)TiFe3 trigonal pyramid, corners with two equivalent O(7)Ti2Fe2 trigonal pyramids, corners with two equivalent O(6)TiFe3 trigonal pyramids, corners with three equivalent O(2)TiFe3 trigonal pyramids, an edgeedge with one O(11)TiFe3 trigonal pyramid, and edges with two equivalent O(9)TiFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Fe(1), and one Fe(13) atom. In the sixth O site, O(6) is bonded to one Ti(4), one Fe(2), one Fe(3), and one Fe(6) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(17)TiFe3 trigonal pyramid, a cornercorner with one O(2)TiFe3 trigonal pyramid, corners with two equivalent O(4)TiFe3 trigonal pyramids, corners with two equivalent O(9)TiFe3 trigonal pyramids, corners with three equivalent O(11)TiFe3 trigonal pyramids, and an edgeedge with one O(15)Ti2Fe2 trigonal pyramid. In the seventh O site, O(7) is bonded to one Ti(1), one Ti(2), one Fe(1), and one Fe(4) atom to form distorted OTi2Fe2 trigonal pyramids that share a cornercorner with one O(26)Ti2Fe2 trigonal pyramid, a cornercorner with one O(11)TiFe3 trigonal pyramid, corners with two equivalent O(4)TiFe3 trigonal pyramids, corners with two equivalent O(9)TiFe3 trigonal pyramids, and corners with three equivalent O(2)TiFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ti(3), one Ti(4), one Fe(3), and one Fe(6) atom. In the ninth O site, O(9) is bonded to one Ti(2), one Fe(2), one Fe(3), and one Fe(4) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(2)TiFe3 trigonal pyramid, corners with two equivalent O(7)Ti2Fe2 trigonal pyramids, corners with two equivalent O(6)TiFe3 trigonal pyramids, corners with three equivalent O(11)TiFe3 trigonal pyramids, an edgeedge with one O(2)TiFe3 trigonal pyramid, and edges with two equivalent O(4)TiFe3 trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ti(3), one Ti(4), one Fe(5), and one Fe(6) atom. In the eleventh O site, O(11) is bonded to one Ti(4), one Fe(2), one Fe(3), and one Fe(4) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(15)Ti2Fe2 trigonal pyramid, a cornercorner with one O(7)Ti2Fe2 trigonal pyramid, a cornercorner with one O(4)TiFe3 trigonal pyramid, corners with three equivalent O(6)TiFe3 trigonal pyramids, corners with three equivalent O(9)TiFe3 trigonal pyramids, an edgeedge with one O(2)TiFe3 trigonal pyramid, and an edgeedge with one O(4)TiFe3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Ti(3), one Fe(5), one Fe(7), and one Fe(9) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(23)Ti2Fe2 trigonal pyramid, corners with two equivalent O(15)Ti2Fe2 trigonal pyramids, corners with three equivalent O(17)TiFe3 trigonal pyramids, and edges with two equivalent O(19)TiFe3 trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted see-saw-like geometry to one Ti(4), one Fe(2), one Fe(3), and one Fe(6) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ti(5), one Fe(5), one Fe(7), and one Fe(9) atom. In the fifteenth O site, O(15) is bonded to one Ti(3), one Ti(4), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OTi2Fe2 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Ti(5), one Ti(6), one Fe(7), and one Fe(9) atom. In the seventeenth O site, O(17) is bonded to one Ti(3), one Fe(5), one Fe(6), and one Fe(7) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(19)TiFe3 trigonal pyramid, a cornercorner with one O(6)TiFe3 trigonal pyramid, corners with three equivalent O(15)Ti2Fe2 trigonal pyramids, corners with three equivalent O(12)TiFe3 trigonal pyramids, and an edgeedge with one O(19)TiFe3 trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Ti(5), one Ti(6), one Fe(10), and one Fe(11) atom to form distorted OTi2Fe2 trigonal pyramids that share a cornercorner with one O(20)TiFe3 trigonal pyramid, a cornercorner with one O(29)TiFe3 trigonal pyramid, corners with three equivalent O(23)Ti2Fe2 trigonal pyramids, an edgeedge with one O(20)TiFe3 trigonal pyramid, an edgeedge with one O(27)TiFe3 trigonal pyramid, and edges with two equivalent O(25)Ti2Fe2 trigonal pyramids. In the nineteenth O site, O(19) is bonded to one Ti(3), one Fe(5), one Fe(7), and one Fe(9) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(23)Ti2Fe2 trigonal pyramid, a cornercorner with one O(17)TiFe3 trigonal pyramid, corners with two equivalent O(15)Ti2Fe2 trigonal pyramids, an edgeedge with one O(17)TiFe3 trigonal pyramid, and edges with two equivalent O(12)TiFe3 trigonal pyramids. In the twentieth O site, O(20) is bonded to one Ti(6), one Fe(10), one Fe(11), and one Fe(8) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(18)Ti2Fe2 trigonal pyramid, a cornercorner with one O(24)TiFe3 trigonal pyramid, a cornercorner with one O(27)TiFe3 trigonal pyramid, corners with three equivalent O(25)Ti2Fe2 trigonal pyramids, an edgeedge with one O(18)Ti2Fe2 trigonal pyramid, an edgeedge with one O(23)Ti2Fe2 trigonal pyramid, an edgeedge with one O(27)TiFe3 trigonal pyramid, and an edgeedge with one O(29)TiFe3 trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Ti(5), one Ti(6), one Fe(7), and one Fe(9) atom. In the twenty-second O site, O(22) is bonded in a distorted see-saw-like geometry to one Ti(7), one Fe(10), one Fe(11), and one Fe(8) atom. In the twenty-third O site, O(23) is bonded to one Ti(5), one Ti(6), one Fe(10), and one Fe(9) atom to form distorted OTi2Fe2 trigonal pyramids that share a cornercorner with one O(25)Ti2Fe2 trigonal pyramid, a cornercorner with one O(12)TiFe3 trigonal pyramid, a cornercorner with one O(19)TiFe3 trigonal pyramid, a cornercorner with one O(27)TiFe3 trigonal pyramid, corners with three equivalent O(18)Ti2Fe2 trigonal pyramids, an edgeedge with one O(25)Ti2Fe2 trigonal pyramid, and an edgeedge with one O(20)TiFe3 trigonal pyramid. In the twenty-fourth O site, O(24) is bonded to one Ti(7), one Fe(12), one Fe(13), and one Fe(8) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(26)Ti2Fe2 trigonal pyramid, a cornercorner with one O(20)TiFe3 trigonal pyramid, corners with two equivalent O(27)TiFe3 trigonal pyramids, corners with three equivalent O(29)TiFe3 trigonal pyramids, and an edgeedge with one O(26)Ti2Fe2 trigonal pyramid. In the twenty-fifth O site, O(25) is bonded to one Ti(5), one Ti(6), one Fe(10), and one Fe(11) atom to form distorted OTi2Fe2 trigonal pyramids that share a cornercorner with one O(23)Ti2Fe2 trigonal pyramid, a cornercorner with one O(29)TiFe3 trigonal pyramid, corners with two equivalent O(27)TiFe3 trigonal pyramids, corners with three equivalent O(20)TiFe3 trigonal pyramids, an edgeedge with one O(23)Ti2Fe2 trigonal pyramid, and edges with two equivalent O(18)Ti2Fe2 trigonal pyramids. In the twenty-sixth O site, O(26) is bonded to one Ti(1), one Ti(7), one Fe(12), and one Fe(13) atom to form distorted OTi2Fe2 trigonal pyramids that share a cornercorner with one O(7)Ti2Fe2 trigonal pyramid, a cornercorner with one O(24)TiFe3 trigonal pyramid, a cornercorner with one O(27)TiFe3 trigonal pyramid, an edgeedge with one O(24)TiFe3 trigonal pyramid, and an edgeedge with one O(29)TiFe3 trigonal pyramid. In the twenty-seventh O site, O(27) is bonded to one Ti(7), one Fe(10), one Fe(11), and one Fe(8) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(23)Ti2Fe2 trigonal pyramid, a cornercorner with one O(26)Ti2Fe2 trigonal pyramid, a cornercorner with one O(20)TiFe3 trigonal pyramid, corners with two equivalent O(25)Ti2Fe2 trigonal pyramids, corners with two equivalent O(24)TiFe3 trigonal pyramids, corners with three equivalent O(29)TiFe3 trigonal pyramids, an edgeedge with one O(18)Ti2Fe2 trigonal pyramid, and an edgeedge with one O(20)TiFe3 trigonal pyramid. In the twenty-eighth O site, O(28) is bonded in a distorted see-saw-like geometry to one Ti(1), one Fe(1), one Fe(12), and one Fe(13) atom. In the twenty-ninth O site, O(29) is bonded to one Ti(7), one Fe(11), one Fe(12), and one Fe(8) atom to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one O(18)Ti2Fe2 trigonal pyramid, a cornercorner with one O(25)Ti2Fe2 trigonal pyramid, corners with three equivalent O(24)TiFe3 trigonal pyramids, corners with three equivalent O(27)TiFe3 trigonal pyramids, an edgeedge with one O(26)Ti2Fe2 trigonal pyramid, and an edgeedge with one O(20)TiFe3 trigonal pyramid. In the thirtieth O site, O(30) is bonded in a see-saw-like geometry to one Ti(7), one Fe(12), one Fe(13), and one Fe(8) atom.

[CIF] data_Ti7Fe13O30 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.152 _cell_length_b 5.546 _cell_length_c 21.277 _cell_angle_alpha 94.764 _cell_angle_beta 89.984 _cell_angle_gamma 117.669 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti7Fe13O30 _chemical_formula_sum 'Ti7 Fe13 O30' _cell_volume 536.038 _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 0.197 0.420 0.030 1.0 Ti Ti1 1 0.882 0.799 0.129 1.0 Ti Ti2 1 0.013 0.009 0.429 1.0 Ti Ti3 1 0.317 0.613 0.331 1.0 Ti Ti4 1 0.403 0.816 0.626 1.0 Ti Ti5 1 0.693 0.393 0.672 1.0 Ti Ti6 1 0.095 0.192 0.871 1.0 Fe Fe7 1 0.493 0.001 0.073 1.0 Fe Fe8 1 0.598 0.195 0.231 1.0 Fe Fe9 1 0.890 0.790 0.271 1.0 Fe Fe10 1 0.177 0.379 0.173 1.0 Fe Fe11 1 0.297 0.581 0.471 1.0 Fe Fe12 1 0.607 0.201 0.372 1.0 Fe Fe13 1 0.705 0.404 0.524 1.0 Fe Fe14 1 0.807 0.618 0.831 1.0 Fe Fe15 1 0.993 0.995 0.567 1.0 Fe Fe16 1 0.107 0.210 0.729 1.0 Fe Fe17 1 0.401 0.799 0.774 1.0 Fe Fe18 1 0.506 0.004 0.931 1.0 Fe Fe19 1 0.797 0.579 0.969 1.0 O O20 1 0.216 0.180 0.085 1.0 O O21 1 0.756 0.090 0.149 1.0 O O22 1 0.797 0.245 0.007 1.0 O O23 1 0.623 0.560 0.184 1.0 O O24 1 0.658 0.684 0.053 1.0 O O25 1 0.629 0.950 0.291 1.0 O O26 1 0.139 0.629 0.111 1.0 O O27 1 0.126 0.888 0.352 1.0 O O28 1 0.151 0.028 0.208 1.0 O O29 1 0.059 0.372 0.387 1.0 O O30 1 0.073 0.516 0.254 1.0 O O31 1 0.034 0.779 0.488 1.0 O O32 1 0.551 0.454 0.309 1.0 O O33 1 0.546 0.714 0.557 1.0 O O34 1 0.599 0.840 0.412 1.0 O O35 1 0.421 0.146 0.593 1.0 O O36 1 0.433 0.288 0.450 1.0 O O37 1 0.445 0.565 0.687 1.0 O O38 1 0.979 0.239 0.512 1.0 O O39 1 0.926 0.494 0.747 1.0 O O40 1 0.983 0.633 0.616 1.0 O O41 1 0.854 0.966 0.789 1.0 O O42 1 0.849 0.104 0.651 1.0 O O43 1 0.840 0.352 0.884 1.0 O O44 1 0.380 0.058 0.709 1.0 O O45 1 0.329 0.298 0.949 1.0 O O46 1 0.365 0.425 0.814 1.0 O O47 1 0.244 0.760 0.989 1.0 O O48 1 0.247 0.900 0.854 1.0 O O49 1 0.767 0.844 0.907 1.0 [/CIF]

GdEuTi2O7

Imma

orthorhombic

GdEuTi2O7 crystallizes in the orthorhombic Imma space group. Gd(1) is bonded to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent Gd(1)O8 hexagonal bipyramids, edges with four equivalent Eu(1)O8 hexagonal bipyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Eu(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms to form distorted EuO8 hexagonal bipyramids that share edges with two equivalent Eu(1)O8 hexagonal bipyramids, edges with four equivalent Gd(1)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Eu(1)O8 hexagonal bipyramids, and edges with four equivalent Gd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Gd(1)O8 hexagonal bipyramids, and edges with four equivalent Eu(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 46-47°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Gd(1) and two equivalent Eu(1) atoms to form corner-sharing OEu2Gd2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Gd(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Eu(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Gd(1), one Eu(1), one Ti(1), and one Ti(2) atom.

GdEuTi2O7 crystallizes in the orthorhombic Imma space group. Gd(1) is bonded to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent Gd(1)O8 hexagonal bipyramids, edges with four equivalent Eu(1)O8 hexagonal bipyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Both Gd(1)-O(1) bond lengths are 2.22 Å. Both Gd(1)-O(2) bond lengths are 2.55 Å. All Gd(1)-O(4) bond lengths are 2.54 Å. Eu(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms to form distorted EuO8 hexagonal bipyramids that share edges with two equivalent Eu(1)O8 hexagonal bipyramids, edges with four equivalent Gd(1)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. Both Eu(1)-O(1) bond lengths are 2.23 Å. Both Eu(1)-O(3) bond lengths are 2.55 Å. All Eu(1)-O(4) bond lengths are 2.57 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Eu(1)O8 hexagonal bipyramids, and edges with four equivalent Gd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. Both Ti(1)-O(2) bond lengths are 1.97 Å. All Ti(1)-O(4) bond lengths are 1.98 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Gd(1)O8 hexagonal bipyramids, and edges with four equivalent Eu(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 46-47°. Both Ti(2)-O(3) bond lengths are 1.98 Å. All Ti(2)-O(4) bond lengths are 1.98 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Gd(1) and two equivalent Eu(1) atoms to form corner-sharing OEu2Gd2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Gd(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Eu(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Gd(1), one Eu(1), one Ti(1), and one Ti(2) atom.

[CIF] data_EuGdTi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.280 _cell_length_b 7.241 _cell_length_c 7.305 _cell_angle_alpha 90.000 _cell_angle_beta 59.886 _cell_angle_gamma 119.819 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuGdTi2O7 _chemical_formula_sum 'Eu2 Gd2 Ti4 O14' _cell_volume 272.577 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.500 0.500 0.000 1.0 Eu Eu1 1 0.500 0.000 0.000 1.0 Gd Gd2 1 0.000 0.000 0.500 1.0 Gd Gd3 1 0.000 0.000 0.000 1.0 Ti Ti4 1 0.500 0.000 0.500 1.0 Ti Ti5 1 0.500 0.500 0.500 1.0 Ti Ti6 1 0.000 0.500 0.000 1.0 Ti Ti7 1 0.000 0.500 0.500 1.0 O O8 1 0.246 0.123 0.127 1.0 O O9 1 0.754 0.877 0.873 1.0 O O10 1 0.653 0.827 0.423 1.0 O O11 1 0.849 0.425 0.825 1.0 O O12 1 0.249 0.826 0.826 1.0 O O13 1 0.249 0.422 0.426 1.0 O O14 1 0.249 0.422 0.826 1.0 O O15 1 0.249 0.826 0.426 1.0 O O16 1 0.347 0.173 0.577 1.0 O O17 1 0.151 0.575 0.175 1.0 O O18 1 0.751 0.174 0.174 1.0 O O19 1 0.751 0.578 0.574 1.0 O O20 1 0.751 0.578 0.174 1.0 O O21 1 0.751 0.174 0.574 1.0 [/CIF]

LaBN2

P-1

triclinic

LaBN2 crystallizes in the triclinic P-1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one N(3), two equivalent N(1), two equivalent N(2), two equivalent N(4), and two equivalent N(5) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one N(2), one N(5), two equivalent N(3), two equivalent N(4), and two equivalent N(6) atoms. In the third La site, La(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), one N(4), one N(5), and one N(6) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(5) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one N(1), one N(4), and one N(6) atom. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one La(3), two equivalent La(1), one B(2), and one B(3) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to one La(2), one La(3), two equivalent La(1), one B(1), and one B(2) atom. In the third N site, N(3) is bonded in a 1-coordinate geometry to one La(1), one La(3), two equivalent La(2), and one B(1) atom. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one La(3), two equivalent La(1), two equivalent La(2), and one B(3) atom. In the fifth N site, N(5) is bonded in a 1-coordinate geometry to one La(2), one La(3), two equivalent La(1), and one B(2) atom. In the sixth N site, N(6) is bonded in a distorted bent 120 degrees geometry to one La(3), two equivalent La(2), one B(1), and one B(3) atom.

LaBN2 crystallizes in the triclinic P-1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one N(3), two equivalent N(1), two equivalent N(2), two equivalent N(4), and two equivalent N(5) atoms. The La(1)-N(3) bond length is 2.86 Å. There is one shorter (2.72 Å) and one longer (2.92 Å) La(1)-N(1) bond length. There is one shorter (2.56 Å) and one longer (2.73 Å) La(1)-N(2) bond length. There is one shorter (2.62 Å) and one longer (2.65 Å) La(1)-N(4) bond length. There is one shorter (2.54 Å) and one longer (3.00 Å) La(1)-N(5) bond length. In the second La site, La(2) is bonded in a 8-coordinate geometry to one N(2), one N(5), two equivalent N(3), two equivalent N(4), and two equivalent N(6) atoms. The La(2)-N(2) bond length is 2.82 Å. The La(2)-N(5) bond length is 2.40 Å. There is one shorter (2.49 Å) and one longer (2.68 Å) La(2)-N(3) bond length. There is one shorter (2.66 Å) and one longer (2.67 Å) La(2)-N(4) bond length. There is one shorter (2.81 Å) and one longer (2.87 Å) La(2)-N(6) bond length. In the third La site, La(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), one N(4), one N(5), and one N(6) atom. The La(3)-N(1) bond length is 2.67 Å. The La(3)-N(2) bond length is 2.67 Å. The La(3)-N(3) bond length is 2.57 Å. The La(3)-N(4) bond length is 2.55 Å. The La(3)-N(5) bond length is 2.45 Å. The La(3)-N(6) bond length is 2.64 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(6) atom. The B(1)-N(2) bond length is 1.49 Å. The B(1)-N(3) bond length is 1.44 Å. The B(1)-N(6) bond length is 1.48 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(5) atom. The B(2)-N(1) bond length is 1.47 Å. The B(2)-N(2) bond length is 1.49 Å. The B(2)-N(5) bond length is 1.44 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one N(1), one N(4), and one N(6) atom. The B(3)-N(1) bond length is 1.48 Å. The B(3)-N(4) bond length is 1.45 Å. The B(3)-N(6) bond length is 1.48 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one La(3), two equivalent La(1), one B(2), and one B(3) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to one La(2), one La(3), two equivalent La(1), one B(1), and one B(2) atom. In the third N site, N(3) is bonded in a 1-coordinate geometry to one La(1), one La(3), two equivalent La(2), and one B(1) atom. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one La(3), two equivalent La(1), two equivalent La(2), and one B(3) atom. In the fifth N site, N(5) is bonded in a 1-coordinate geometry to one La(2), one La(3), two equivalent La(1), and one B(2) atom. In the sixth N site, N(6) is bonded in a distorted bent 120 degrees geometry to one La(3), two equivalent La(2), one B(1), and one B(3) atom.

[CIF] data_LaBN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.617 _cell_length_b 6.913 _cell_length_c 7.812 _cell_angle_alpha 105.949 _cell_angle_beta 90.604 _cell_angle_gamma 115.864 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBN2 _chemical_formula_sum 'La6 B6 N12' _cell_volume 305.601 _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 La La0 1 0.539 0.785 0.062 1.0 La La1 1 0.461 0.215 0.938 1.0 La La2 1 0.468 0.218 0.422 1.0 La La3 1 0.532 0.782 0.578 1.0 La La4 1 0.943 0.665 0.298 1.0 La La5 1 0.057 0.335 0.702 1.0 B B6 1 0.899 0.210 0.327 1.0 B B7 1 0.101 0.778 0.986 1.0 B B8 1 0.899 0.222 0.014 1.0 B B9 1 0.101 0.790 0.673 1.0 B B10 1 0.266 0.419 0.226 1.0 B B11 1 0.734 0.581 0.774 1.0 N N12 1 0.146 0.360 0.044 1.0 N N13 1 0.854 0.640 0.956 1.0 N N14 1 0.227 0.784 0.828 1.0 N N15 1 0.767 0.053 0.421 1.0 N N16 1 0.233 0.947 0.579 1.0 N N17 1 0.773 0.216 0.172 1.0 N N18 1 0.488 0.483 0.749 1.0 N N19 1 0.512 0.517 0.251 1.0 N N20 1 0.762 0.090 0.840 1.0 N N21 1 0.238 0.910 0.160 1.0 N N22 1 0.144 0.369 0.379 1.0 N N23 1 0.856 0.631 0.621 1.0 [/CIF]

NaLa(MoO4)2

I-4

tetragonal

NaLa(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. Na(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. La(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one La(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one La(1), and one Mo(2) atom.

NaLa(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. Na(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Na(1)-O(1) bond lengths are 2.60 Å. All Na(1)-O(2) bond lengths are 2.61 Å. La(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All La(1)-O(1) bond lengths are 2.54 Å. All La(1)-O(2) bond lengths are 2.52 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. All Mo(1)-O(1) bond lengths are 1.80 Å. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. All Mo(2)-O(2) bond lengths are 1.80 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one La(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one La(1), and one Mo(2) atom.

[CIF] data_NaLa(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.098 _cell_length_b 7.098 _cell_length_c 7.098 _cell_angle_alpha 135.390 _cell_angle_beta 135.390 _cell_angle_gamma 64.924 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLa(MoO4)2 _chemical_formula_sum 'Na1 La1 Mo2 O8' _cell_volume 173.846 _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 0.750 0.250 0.500 1.0 La La1 1 0.500 0.500 0.000 1.0 Mo Mo2 1 0.250 0.750 0.500 1.0 Mo Mo3 1 0.000 0.000 0.000 1.0 O O4 1 0.197 0.593 0.122 1.0 O O5 1 0.471 0.075 0.878 1.0 O O6 1 0.773 0.678 0.607 1.0 O O7 1 0.071 0.165 0.393 1.0 O O8 1 0.407 0.529 0.604 1.0 O O9 1 0.925 0.803 0.396 1.0 O O10 1 0.322 0.929 0.094 1.0 O O11 1 0.835 0.227 0.906 1.0 [/CIF]

Mg6MnCuO8

P4/mmm

tetragonal

Mg6MnCuO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CuO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Cu(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. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Mn(1), and one Cu(1) atom to form OMg4MnCu octahedra that share corners with six equivalent O(1)Mg4MnCu octahedra, edges with four equivalent O(4)Mg4Cu2 octahedra, edges with four equivalent O(3)Mg4Mn2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Mg4Cu2 octahedra, edges with four equivalent O(3)Mg4Mn2 octahedra, and edges with four equivalent O(1)Mg4MnCu octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Mn(1) atoms to form OMg4Mn2 octahedra that share corners with two equivalent O(4)Mg4Cu2 octahedra, corners with four equivalent O(3)Mg4Mn2 octahedra, edges with four equivalent O(3)Mg4Mn2 octahedra, edges with four equivalent O(1)Mg4MnCu octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with two equivalent O(3)Mg4Mn2 octahedra, corners with four equivalent O(4)Mg4Cu2 octahedra, edges with four equivalent O(4)Mg4Cu2 octahedra, edges with four equivalent O(1)Mg4MnCu octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.

Mg6MnCuO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(2) bond lengths are 2.15 Å. All Mg(1)-O(3) bond lengths are 2.14 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Cu(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 2.16 Å. All Mg(2)-O(4) bond lengths are 2.14 Å. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Mg(3)-O(3) bond length is 2.21 Å. The Mg(3)-O(4) bond length is 2.11 Å. Both Mg(3)-O(1) bond lengths are 2.14 Å. Both Mg(3)-O(2) bond lengths are 2.14 Å. Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mn(1)-O(1) bond lengths are 2.13 Å. All Mn(1)-O(3) bond lengths are 2.14 Å. Cu(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CuO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Cu(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 Cu(1)-O(1) bond lengths are 2.19 Å. All Cu(1)-O(4) bond lengths are 2.14 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Mn(1), and one Cu(1) atom to form OMg4MnCu octahedra that share corners with six equivalent O(1)Mg4MnCu octahedra, edges with four equivalent O(4)Mg4Cu2 octahedra, edges with four equivalent O(3)Mg4Mn2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Mg4Cu2 octahedra, edges with four equivalent O(3)Mg4Mn2 octahedra, and edges with four equivalent O(1)Mg4MnCu octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Mn(1) atoms to form OMg4Mn2 octahedra that share corners with two equivalent O(4)Mg4Cu2 octahedra, corners with four equivalent O(3)Mg4Mn2 octahedra, edges with four equivalent O(3)Mg4Mn2 octahedra, edges with four equivalent O(1)Mg4MnCu octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with two equivalent O(3)Mg4Mn2 octahedra, corners with four equivalent O(4)Mg4Cu2 octahedra, edges with four equivalent O(4)Mg4Cu2 octahedra, edges with four equivalent O(1)Mg4MnCu octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Mg6MnCuO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.626 _cell_length_b 4.275 _cell_length_c 4.275 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6MnCuO8 _chemical_formula_sum 'Mg6 Mn1 Cu1 O8' _cell_volume 157.614 _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 0.500 0.500 1.0 Mg Mg1 1 0.500 0.500 0.500 1.0 Mg Mg2 1 0.256 0.000 0.500 1.0 Mg Mg3 1 0.744 0.000 0.500 1.0 Mg Mg4 1 0.256 0.500 0.000 1.0 Mg Mg5 1 0.744 0.500 0.000 1.0 Mn Mn6 1 0.000 0.000 0.000 1.0 Cu Cu7 1 0.500 0.000 0.000 1.0 O O8 1 0.246 0.000 0.000 1.0 O O9 1 0.754 0.000 0.000 1.0 O O10 1 0.250 0.500 0.500 1.0 O O11 1 0.750 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]

Nb3Zn3N

Fd-3m

cubic

Nb3Zn3N crystallizes in the cubic Fd-3m space group. Nb(1) is bonded in a bent 150 degrees geometry to two equivalent Zn(2), four equivalent Zn(1), and two equivalent N(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Nb(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnNb6Zn6 cuboctahedra that share corners with three equivalent Zn(2)Nb6Zn6 cuboctahedra, corners with six equivalent Zn(1)Nb6Zn6 cuboctahedra, corners with three equivalent N(1)Nb6 octahedra, faces with four equivalent Zn(2)Nb6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Nb6Zn6 cuboctahedra, and faces with three equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Zn site, Zn(2) is bonded to six equivalent Nb(1) and six equivalent Zn(1) atoms to form ZnNb6Zn6 cuboctahedra that share corners with six equivalent Zn(1)Nb6Zn6 cuboctahedra, edges with six equivalent N(1)Nb6 octahedra, faces with six equivalent Zn(2)Nb6Zn6 cuboctahedra, and faces with eight equivalent Zn(1)Nb6Zn6 cuboctahedra. N(1) is bonded to six equivalent Nb(1) atoms to form NNb6 octahedra that share corners with six equivalent Zn(1)Nb6Zn6 cuboctahedra, corners with six equivalent N(1)Nb6 octahedra, edges with six equivalent Zn(2)Nb6Zn6 cuboctahedra, and faces with six equivalent Zn(1)Nb6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 36°.

Nb3Zn3N crystallizes in the cubic Fd-3m space group. Nb(1) is bonded in a bent 150 degrees geometry to two equivalent Zn(2), four equivalent Zn(1), and two equivalent N(1) atoms. Both Nb(1)-Zn(2) bond lengths are 3.05 Å. There are two shorter (2.78 Å) and two longer (3.07 Å) Nb(1)-Zn(1) bond lengths. Both Nb(1)-N(1) bond lengths are 2.17 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Nb(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnNb6Zn6 cuboctahedra that share corners with three equivalent Zn(2)Nb6Zn6 cuboctahedra, corners with six equivalent Zn(1)Nb6Zn6 cuboctahedra, corners with three equivalent N(1)Nb6 octahedra, faces with four equivalent Zn(2)Nb6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Nb6Zn6 cuboctahedra, and faces with three equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Zn(1)-Zn(1) bond lengths are 2.70 Å. All Zn(1)-Zn(2) bond lengths are 2.52 Å. In the second Zn site, Zn(2) is bonded to six equivalent Nb(1) and six equivalent Zn(1) atoms to form ZnNb6Zn6 cuboctahedra that share corners with six equivalent Zn(1)Nb6Zn6 cuboctahedra, edges with six equivalent N(1)Nb6 octahedra, faces with six equivalent Zn(2)Nb6Zn6 cuboctahedra, and faces with eight equivalent Zn(1)Nb6Zn6 cuboctahedra. N(1) is bonded to six equivalent Nb(1) atoms to form NNb6 octahedra that share corners with six equivalent Zn(1)Nb6Zn6 cuboctahedra, corners with six equivalent N(1)Nb6 octahedra, edges with six equivalent Zn(2)Nb6Zn6 cuboctahedra, and faces with six equivalent Zn(1)Nb6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 36°.

[CIF] data_Nb3Zn3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.252 _cell_length_b 8.252 _cell_length_c 8.252 _cell_angle_alpha 60.001 _cell_angle_beta 60.001 _cell_angle_gamma 60.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Zn3N _chemical_formula_sum 'Nb12 Zn12 N4' _cell_volume 397.367 _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 Nb Nb0 1 0.432 0.432 0.068 1.0 Nb Nb1 1 0.068 0.432 0.068 1.0 Nb Nb2 1 0.432 0.068 0.068 1.0 Nb Nb3 1 0.068 0.068 0.432 1.0 Nb Nb4 1 0.432 0.068 0.432 1.0 Nb Nb5 1 0.068 0.432 0.432 1.0 Nb Nb6 1 0.818 0.818 0.182 1.0 Nb Nb7 1 0.182 0.818 0.182 1.0 Nb Nb8 1 0.818 0.182 0.182 1.0 Nb Nb9 1 0.182 0.182 0.818 1.0 Nb Nb10 1 0.818 0.182 0.818 1.0 Nb Nb11 1 0.182 0.818 0.818 1.0 Zn Zn12 1 0.832 0.832 0.505 1.0 Zn Zn13 1 0.832 0.505 0.832 1.0 Zn Zn14 1 0.505 0.832 0.832 1.0 Zn Zn15 1 0.832 0.832 0.832 1.0 Zn Zn16 1 0.418 0.418 0.745 1.0 Zn Zn17 1 0.418 0.745 0.418 1.0 Zn Zn18 1 0.745 0.418 0.418 1.0 Zn Zn19 1 0.418 0.418 0.418 1.0 Zn Zn20 1 0.625 0.625 0.125 1.0 Zn Zn21 1 0.625 0.125 0.625 1.0 Zn Zn22 1 0.125 0.625 0.625 1.0 Zn Zn23 1 0.625 0.625 0.625 1.0 N N24 1 0.125 0.125 0.625 1.0 N N25 1 0.125 0.625 0.125 1.0 N N26 1 0.625 0.125 0.125 1.0 N N27 1 0.125 0.125 0.125 1.0 [/CIF]

KB(CO2)4

Cmcm

orthorhombic

KB(CO2)4 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. B(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(4) atoms. There are two 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(2) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one B(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one K(1), one B(1), and one C(2) atom.

KB(CO2)4 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Both K(1)-O(3) bond lengths are 2.82 Å. Both K(1)-O(4) bond lengths are 3.21 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) K(1)-O(2) bond lengths. B(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(4) atoms. Both B(1)-O(1) bond lengths are 1.48 Å. Both B(1)-O(4) bond lengths are 1.49 Å. There are two 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(2) atom. The C(1)-O(1) bond length is 1.33 Å. The C(1)-O(2) bond length is 1.22 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(2)-O(3) bond length is 1.22 Å. The C(2)-O(4) bond length is 1.34 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one B(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one K(1), one B(1), and one C(2) atom.

[CIF] data_KB(CO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.008 _cell_length_b 7.008 _cell_length_c 8.422 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 105.089 _symmetry_Int_Tables_number 1 _chemical_formula_structural KB(CO2)4 _chemical_formula_sum 'K2 B2 C8 O16' _cell_volume 399.385 _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 0.928 0.072 0.750 1.0 K K1 1 0.072 0.928 0.250 1.0 B B2 1 0.572 0.428 0.250 1.0 B B3 1 0.428 0.572 0.750 1.0 C C4 1 0.767 0.233 0.158 1.0 C C5 1 0.714 0.467 0.750 1.0 C C6 1 0.286 0.533 0.250 1.0 C C7 1 0.533 0.286 0.750 1.0 C C8 1 0.233 0.767 0.658 1.0 C C9 1 0.467 0.714 0.250 1.0 C C10 1 0.767 0.233 0.342 1.0 C C11 1 0.233 0.767 0.842 1.0 O O12 1 0.652 0.348 0.110 1.0 O O13 1 0.855 0.145 0.073 1.0 O O14 1 0.145 0.855 0.927 1.0 O O15 1 0.348 0.652 0.890 1.0 O O16 1 0.886 0.460 0.750 1.0 O O17 1 0.630 0.648 0.250 1.0 O O18 1 0.348 0.652 0.610 1.0 O O19 1 0.460 0.886 0.250 1.0 O O20 1 0.145 0.855 0.573 1.0 O O21 1 0.370 0.352 0.750 1.0 O O22 1 0.114 0.540 0.250 1.0 O O23 1 0.540 0.114 0.750 1.0 O O24 1 0.648 0.630 0.750 1.0 O O25 1 0.352 0.370 0.250 1.0 O O26 1 0.855 0.145 0.427 1.0 O O27 1 0.652 0.348 0.390 1.0 [/CIF]

K3Th

I4/mmm

tetragonal

K3Th is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(1), four equivalent K(2), and four equivalent Th(1) atoms to form distorted KK8Th4 cuboctahedra that share corners with twelve equivalent K(1)K8Th4 cuboctahedra, edges with eight equivalent K(1)K8Th4 cuboctahedra, edges with eight equivalent Th(1)K12 cuboctahedra, faces with four equivalent Th(1)K12 cuboctahedra, and faces with ten equivalent K(1)K8Th4 cuboctahedra. In the second K site, K(2) is bonded in a square co-planar geometry to eight equivalent K(1) and four equivalent Th(1) atoms. Th(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form ThK12 cuboctahedra that share corners with four equivalent Th(1)K12 cuboctahedra, edges with eight equivalent Th(1)K12 cuboctahedra, edges with sixteen equivalent K(1)K8Th4 cuboctahedra, faces with four equivalent Th(1)K12 cuboctahedra, and faces with eight equivalent K(1)K8Th4 cuboctahedra.

K3Th is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(1), four equivalent K(2), and four equivalent Th(1) atoms to form distorted KK8Th4 cuboctahedra that share corners with twelve equivalent K(1)K8Th4 cuboctahedra, edges with eight equivalent K(1)K8Th4 cuboctahedra, edges with eight equivalent Th(1)K12 cuboctahedra, faces with four equivalent Th(1)K12 cuboctahedra, and faces with ten equivalent K(1)K8Th4 cuboctahedra. All K(1)-K(1) bond lengths are 3.98 Å. All K(1)-K(2) bond lengths are 4.36 Å. All K(1)-Th(1) bond lengths are 4.36 Å. In the second K site, K(2) is bonded in a square co-planar geometry to eight equivalent K(1) and four equivalent Th(1) atoms. All K(2)-Th(1) bond lengths are 3.98 Å. Th(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form ThK12 cuboctahedra that share corners with four equivalent Th(1)K12 cuboctahedra, edges with eight equivalent Th(1)K12 cuboctahedra, edges with sixteen equivalent K(1)K8Th4 cuboctahedra, faces with four equivalent Th(1)K12 cuboctahedra, and faces with eight equivalent K(1)K8Th4 cuboctahedra.

[CIF] data_K3Th _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.752 _cell_length_b 7.752 _cell_length_c 7.752 _cell_angle_alpha 137.445 _cell_angle_beta 137.445 _cell_angle_gamma 61.754 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Th _chemical_formula_sum 'K3 Th1' _cell_volume 210.625 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.750 0.250 0.500 1.0 K K1 1 0.250 0.750 0.500 1.0 K K2 1 0.500 0.500 0.000 1.0 Th Th3 1 0.000 0.000 0.000 1.0 [/CIF]

MgFe2O4

C2/m

monoclinic

MgFe2O4 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO5 trigonal bipyramids that share corners with four equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O5 trigonal bipyramids, an edgeedge with one Fe(1)O5 trigonal bipyramid, edges with two equivalent Mg(1)O5 trigonal bipyramids, and a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted FeO5 trigonal bipyramids that share corners with four equivalent Fe(2)O6 octahedra, corners with four equivalent Mg(1)O5 trigonal bipyramids, an edgeedge with one Mg(1)O5 trigonal bipyramid, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with four equivalent Mg(1)O5 trigonal bipyramids, corners with four equivalent Fe(1)O5 trigonal bipyramids, edges with four equivalent Fe(2)O6 octahedra, and a faceface with one Mg(1)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms to form OMgFe3 tetrahedra that share corners with two equivalent O(1)MgFe3 tetrahedra, a cornercorner with one O(4)Mg2Fe3 trigonal bipyramid, and edges with two equivalent O(4)Mg2Fe3 trigonal bipyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and three equivalent Fe(2) atoms to form distorted OMg2Fe3 trigonal bipyramids that share a cornercorner with one O(1)MgFe3 tetrahedra, edges with two equivalent O(1)MgFe3 tetrahedra, and edges with four equivalent O(4)Mg2Fe3 trigonal bipyramids.

MgFe2O4 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO5 trigonal bipyramids that share corners with four equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O5 trigonal bipyramids, an edgeedge with one Fe(1)O5 trigonal bipyramid, edges with two equivalent Mg(1)O5 trigonal bipyramids, and a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. The Mg(1)-O(1) bond length is 2.08 Å. Both Mg(1)-O(3) bond lengths are 2.04 Å. Both Mg(1)-O(4) bond lengths are 2.08 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted FeO5 trigonal bipyramids that share corners with four equivalent Fe(2)O6 octahedra, corners with four equivalent Mg(1)O5 trigonal bipyramids, an edgeedge with one Mg(1)O5 trigonal bipyramid, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. The Fe(1)-O(2) bond length is 1.93 Å. Both Fe(1)-O(1) bond lengths are 1.99 Å. Both Fe(1)-O(3) bond lengths are 2.06 Å. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with four equivalent Mg(1)O5 trigonal bipyramids, corners with four equivalent Fe(1)O5 trigonal bipyramids, edges with four equivalent Fe(2)O6 octahedra, and a faceface with one Mg(1)O5 trigonal bipyramid. The Fe(2)-O(1) bond length is 2.07 Å. Both Fe(2)-O(2) bond lengths are 1.95 Å. There is one shorter (2.02 Å) and two longer (2.18 Å) Fe(2)-O(4) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms to form OMgFe3 tetrahedra that share corners with two equivalent O(1)MgFe3 tetrahedra, a cornercorner with one O(4)Mg2Fe3 trigonal bipyramid, and edges with two equivalent O(4)Mg2Fe3 trigonal bipyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and three equivalent Fe(2) atoms to form distorted OMg2Fe3 trigonal bipyramids that share a cornercorner with one O(1)MgFe3 tetrahedra, edges with two equivalent O(1)MgFe3 tetrahedra, and edges with four equivalent O(4)Mg2Fe3 trigonal bipyramids.

[CIF] data_Mg(FeO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.674 _cell_length_b 7.674 _cell_length_c 9.158 _cell_angle_alpha 56.526 _cell_angle_beta 56.526 _cell_angle_gamma 22.030 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(FeO2)2 _chemical_formula_sum 'Mg2 Fe4 O8' _cell_volume 167.328 _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 0.689 0.689 0.831 1.0 Mg Mg1 1 0.311 0.311 0.169 1.0 Fe Fe2 1 0.397 0.397 0.799 1.0 Fe Fe3 1 0.851 0.851 0.481 1.0 Fe Fe4 1 0.149 0.149 0.519 1.0 Fe Fe5 1 0.603 0.603 0.201 1.0 O O6 1 0.145 0.145 0.297 1.0 O O7 1 0.552 0.552 0.655 1.0 O O8 1 0.448 0.448 0.345 1.0 O O9 1 0.855 0.855 0.703 1.0 O O10 1 0.861 0.861 0.983 1.0 O O11 1 0.225 0.225 0.644 1.0 O O12 1 0.139 0.139 0.017 1.0 O O13 1 0.775 0.775 0.356 1.0 [/CIF]

Li8Mn7Fe(BO3)8

P1

triclinic

Li8Mn7Fe(BO3)8 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(21), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(4)O5 trigonal bipyramids, and an edgeedge with one Mn(3)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(11), one O(22), one O(5), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Mn(5)O5 trigonal bipyramids, and an edgeedge with one Mn(6)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(1), one O(16), one O(5), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Mn(6)O5 trigonal bipyramids, and an edgeedge with one Mn(4)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(11), one O(15), one O(2), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(7)O5 trigonal bipyramids, and an edgeedge with one Fe(1)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded to one O(14), one O(20), one O(24), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Li(7)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids, and an edgeedge with one Mn(7)O5 trigonal bipyramid. In the sixth Li site, Li(6) is bonded to one O(10), one O(17), one O(19), and one O(23) atom to form LiO4 tetrahedra that share a cornercorner with one Li(7)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, a cornercorner with one Mn(5)O5 trigonal bipyramid, a cornercorner with one Mn(7)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and an edgeedge with one Mn(2)O5 trigonal bipyramid. In the seventh Li site, Li(7) is bonded to one O(13), one O(17), one O(20), and one O(4) atom to form LiO4 tetrahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Mn(5)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids, and an edgeedge with one Mn(1)O5 trigonal bipyramid. In the eighth Li site, Li(8) is bonded to one O(14), one O(18), one O(23), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(7)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and an edgeedge with one Mn(5)O5 trigonal bipyramid. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(20), one O(3), one O(4), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, an edgeedge with one Li(7)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(3)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(17), one O(4), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, an edgeedge with one Li(6)O4 tetrahedra, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Fe(1)O5 trigonal bipyramid. In the third Mn site, Mn(3) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(8) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Mn(5)O5 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded to one O(15), one O(16), one O(21), one O(24), and one O(7) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(6)O5 trigonal bipyramid, and an edgeedge with one Mn(7)O5 trigonal bipyramid. In the fifth Mn site, Mn(5) is bonded to one O(13), one O(18), one O(22), one O(23), and one O(8) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, an edgeedge with one Li(8)O4 tetrahedra, an edgeedge with one Mn(3)O5 trigonal bipyramid, and an edgeedge with one Mn(6)O5 trigonal bipyramid. In the sixth Mn site, Mn(6) is bonded to one O(13), one O(16), one O(21), one O(22), and one O(5) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Mn(5)O5 trigonal bipyramid. In the seventh Mn site, Mn(7) is bonded to one O(14), one O(15), one O(19), one O(24), and one O(6) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Li(5)O4 tetrahedra, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Fe(1)O5 trigonal bipyramid. Fe(1) 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(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(7)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(10), one O(23), and one O(8) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(24), one O(7), and one O(9) 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(11), one O(19), and one O(22) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(12), one O(20), and one O(21) 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 4-coordinate geometry to one Li(3), one Mn(2), one Fe(1), and one B(7) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Mn(3), and one B(8) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(8), one Mn(1), one Mn(3), and one B(4) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(7), one Mn(1), one Mn(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(6), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(7), one Fe(1), and one B(4) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Mn(4), and one B(2) atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(3), one Mn(5), and one B(1) atom. In the ninth O site, O(9) is bonded to one Li(5), one Mn(1), one Mn(2), and one B(2) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one Mn(2), one Fe(1), and one B(1) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Fe(1), and one B(5) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(3), and one B(6) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(7), one Mn(5), one Mn(6), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Li(8), one Mn(7), and one B(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(4), one Mn(4), one Mn(7), and one B(8) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(4), one Mn(6), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one Li(7), one Mn(2), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(8), one Mn(3), one Mn(5), and one B(8) atom. In the nineteenth O site, O(19) is bonded to one Li(6), one Mn(7), one Fe(1), and one B(5) atom to form distorted OLiMnFeB tetrahedra that share a cornercorner with one O(23)Li2MnB trigonal pyramid and corners with two equivalent O(11)Li2FeB trigonal pyramids. In the twentieth O site, O(20) is bonded to one Li(5), one Li(7), one Mn(1), and one B(6) atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-first O site, O(21) is bonded to one Li(1), one Mn(4), one Mn(6), and one B(6) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(5), one Mn(6), and one B(5) atom. In the twenty-third O site, O(23) is bonded to one Li(6), one Li(8), one Mn(5), and one B(1) atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Mn(4), one Mn(7), and one B(2) atom.

Li8Mn7Fe(BO3)8 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(21), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(4)O5 trigonal bipyramids, and an edgeedge with one Mn(3)O5 trigonal bipyramid. The Li(1)-O(12) bond length is 1.98 Å. The Li(1)-O(2) bond length is 2.06 Å. The Li(1)-O(21) bond length is 2.02 Å. The Li(1)-O(7) bond length is 1.92 Å. In the second Li site, Li(2) is bonded to one O(11), one O(22), one O(5), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Mn(5)O5 trigonal bipyramids, and an edgeedge with one Mn(6)O5 trigonal bipyramid. The Li(2)-O(11) bond length is 1.94 Å. The Li(2)-O(22) bond length is 1.99 Å. The Li(2)-O(5) bond length is 2.05 Å. The Li(2)-O(8) bond length is 2.04 Å. In the third Li site, Li(3) is bonded to one O(1), one O(16), one O(5), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Mn(6)O5 trigonal bipyramids, and an edgeedge with one Mn(4)O5 trigonal bipyramid. The Li(3)-O(1) bond length is 1.95 Å. The Li(3)-O(16) bond length is 2.01 Å. The Li(3)-O(5) bond length is 1.98 Å. The Li(3)-O(7) bond length is 2.09 Å. In the fourth Li site, Li(4) is bonded to one O(11), one O(15), one O(2), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(7)O5 trigonal bipyramids, and an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(4)-O(11) bond length is 2.11 Å. The Li(4)-O(15) bond length is 1.95 Å. The Li(4)-O(2) bond length is 1.97 Å. The Li(4)-O(6) bond length is 2.00 Å. In the fifth Li site, Li(5) is bonded to one O(14), one O(20), one O(24), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Li(7)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids, and an edgeedge with one Mn(7)O5 trigonal bipyramid. The Li(5)-O(14) bond length is 2.05 Å. The Li(5)-O(20) bond length is 1.92 Å. The Li(5)-O(24) bond length is 1.98 Å. The Li(5)-O(9) bond length is 2.02 Å. In the sixth Li site, Li(6) is bonded to one O(10), one O(17), one O(19), and one O(23) atom to form LiO4 tetrahedra that share a cornercorner with one Li(7)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, a cornercorner with one Mn(5)O5 trigonal bipyramid, a cornercorner with one Mn(7)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and an edgeedge with one Mn(2)O5 trigonal bipyramid. The Li(6)-O(10) bond length is 2.00 Å. The Li(6)-O(17) bond length is 2.05 Å. The Li(6)-O(19) bond length is 2.01 Å. The Li(6)-O(23) bond length is 1.91 Å. In the seventh Li site, Li(7) is bonded to one O(13), one O(17), one O(20), and one O(4) atom to form LiO4 tetrahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Mn(5)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids, and an edgeedge with one Mn(1)O5 trigonal bipyramid. The Li(7)-O(13) bond length is 1.95 Å. The Li(7)-O(17) bond length is 1.98 Å. The Li(7)-O(20) bond length is 2.08 Å. The Li(7)-O(4) bond length is 2.01 Å. In the eighth Li site, Li(8) is bonded to one O(14), one O(18), one O(23), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(7)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and an edgeedge with one Mn(5)O5 trigonal bipyramid. The Li(8)-O(14) bond length is 1.97 Å. The Li(8)-O(18) bond length is 2.01 Å. The Li(8)-O(23) bond length is 2.08 Å. The Li(8)-O(3) bond length is 1.96 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(20), one O(3), one O(4), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, an edgeedge with one Li(7)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(3)O5 trigonal bipyramid. The Mn(1)-O(12) bond length is 2.12 Å. The Mn(1)-O(20) bond length is 2.10 Å. The Mn(1)-O(3) bond length is 2.27 Å. The Mn(1)-O(4) bond length is 2.29 Å. The Mn(1)-O(9) bond length is 2.11 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(17), one O(4), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, an edgeedge with one Li(6)O4 tetrahedra, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Fe(1)O5 trigonal bipyramid. The Mn(2)-O(1) bond length is 2.12 Å. The Mn(2)-O(10) bond length is 2.31 Å. The Mn(2)-O(17) bond length is 2.09 Å. The Mn(2)-O(4) bond length is 2.11 Å. The Mn(2)-O(9) bond length is 2.27 Å. In the third Mn site, Mn(3) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(8) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Mn(5)O5 trigonal bipyramid. The Mn(3)-O(12) bond length is 2.30 Å. The Mn(3)-O(18) bond length is 2.10 Å. The Mn(3)-O(2) bond length is 2.09 Å. The Mn(3)-O(3) bond length is 2.13 Å. The Mn(3)-O(8) bond length is 2.27 Å. In the fourth Mn site, Mn(4) is bonded to one O(15), one O(16), one O(21), one O(24), and one O(7) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(6)O5 trigonal bipyramid, and an edgeedge with one Mn(7)O5 trigonal bipyramid. The Mn(4)-O(15) bond length is 2.28 Å. The Mn(4)-O(16) bond length is 2.29 Å. The Mn(4)-O(21) bond length is 2.12 Å. The Mn(4)-O(24) bond length is 2.12 Å. The Mn(4)-O(7) bond length is 2.10 Å. In the fifth Mn site, Mn(5) is bonded to one O(13), one O(18), one O(22), one O(23), and one O(8) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, an edgeedge with one Li(8)O4 tetrahedra, an edgeedge with one Mn(3)O5 trigonal bipyramid, and an edgeedge with one Mn(6)O5 trigonal bipyramid. The Mn(5)-O(13) bond length is 2.26 Å. The Mn(5)-O(18) bond length is 2.29 Å. The Mn(5)-O(22) bond length is 2.11 Å. The Mn(5)-O(23) bond length is 2.09 Å. The Mn(5)-O(8) bond length is 2.11 Å. In the sixth Mn site, Mn(6) is bonded to one O(13), one O(16), one O(21), one O(22), and one O(5) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Mn(5)O5 trigonal bipyramid. The Mn(6)-O(13) bond length is 2.13 Å. The Mn(6)-O(16) bond length is 2.10 Å. The Mn(6)-O(21) bond length is 2.25 Å. The Mn(6)-O(22) bond length is 2.32 Å. The Mn(6)-O(5) bond length is 2.09 Å. In the seventh Mn site, Mn(7) is bonded to one O(14), one O(15), one O(19), one O(24), and one O(6) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Li(5)O4 tetrahedra, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Fe(1)O5 trigonal bipyramid. The Mn(7)-O(14) bond length is 2.09 Å. The Mn(7)-O(15) bond length is 2.14 Å. The Mn(7)-O(19) bond length is 2.26 Å. The Mn(7)-O(24) bond length is 2.32 Å. The Mn(7)-O(6) bond length is 2.10 Å. Fe(1) 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(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(7)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 2.27 Å. The Fe(1)-O(10) bond length is 2.07 Å. The Fe(1)-O(11) bond length is 2.03 Å. The Fe(1)-O(19) bond length is 2.11 Å. The Fe(1)-O(6) bond length is 2.26 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(23), and one O(8) atom. The B(1)-O(10) bond length is 1.40 Å. The B(1)-O(23) bond length is 1.38 Å. The B(1)-O(8) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(24), one O(7), and one O(9) atom. The B(2)-O(24) bond length is 1.40 Å. The B(2)-O(7) bond length is 1.39 Å. The B(2)-O(9) 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 1.40 Å. The B(3)-O(4) bond length is 1.40 Å. The B(3)-O(5) bond length is 1.38 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 1.38 Å. The B(4)-O(3) bond length is 1.41 Å. The B(4)-O(6) bond length is 1.39 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(11), one O(19), and one O(22) atom. The B(5)-O(11) bond length is 1.40 Å. The B(5)-O(19) bond length is 1.40 Å. The B(5)-O(22) bond length is 1.39 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(12), one O(20), and one O(21) atom. The B(6)-O(12) bond length is 1.40 Å. The B(6)-O(20) bond length is 1.39 Å. The B(6)-O(21) 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 1.40 Å. The B(7)-O(17) bond length is 1.39 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 1.40 Å. The B(8)-O(18) bond length is 1.40 Å. The B(8)-O(2) bond length is 1.38 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one Mn(2), one Fe(1), and one B(7) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Mn(3), and one B(8) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(8), one Mn(1), one Mn(3), and one B(4) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(7), one Mn(1), one Mn(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(6), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(7), one Fe(1), and one B(4) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Mn(4), and one B(2) atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(3), one Mn(5), and one B(1) atom. In the ninth O site, O(9) is bonded to one Li(5), one Mn(1), one Mn(2), and one B(2) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one Mn(2), one Fe(1), and one B(1) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Fe(1), and one B(5) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(3), and one B(6) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(7), one Mn(5), one Mn(6), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Li(8), one Mn(7), and one B(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(4), one Mn(4), one Mn(7), and one B(8) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(4), one Mn(6), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one Li(7), one Mn(2), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(8), one Mn(3), one Mn(5), and one B(8) atom. In the nineteenth O site, O(19) is bonded to one Li(6), one Mn(7), one Fe(1), and one B(5) atom to form distorted OLiMnFeB tetrahedra that share a cornercorner with one O(23)Li2MnB trigonal pyramid and corners with two equivalent O(11)Li2FeB trigonal pyramids. In the twentieth O site, O(20) is bonded to one Li(5), one Li(7), one Mn(1), and one B(6) atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-first O site, O(21) is bonded to one Li(1), one Mn(4), one Mn(6), and one B(6) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(5), one Mn(6), and one B(5) atom. In the twenty-third O site, O(23) is bonded to one Li(6), one Li(8), one Mn(5), and one B(1) atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Mn(4), one Mn(7), and one B(2) atom.

[CIF] data_Li8Mn7Fe(BO3)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.252 _cell_length_b 9.125 _cell_length_c 10.526 _cell_angle_alpha 88.251 _cell_angle_beta 89.056 _cell_angle_gamma 89.858 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li8Mn7Fe(BO3)8 _chemical_formula_sum 'Li8 Mn7 Fe1 B8 O24' _cell_volume 504.166 _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 0.147 0.174 0.668 1.0 Li Li1 1 0.187 0.161 0.168 1.0 Li Li2 1 0.320 0.331 0.417 1.0 Li Li3 1 0.335 0.327 0.917 1.0 Li Li4 1 0.647 0.674 0.668 1.0 Li Li5 1 0.688 0.660 0.168 1.0 Li Li6 1 0.820 0.831 0.418 1.0 Li Li7 1 0.836 0.826 0.918 1.0 Mn Mn8 1 0.159 0.838 0.633 1.0 Mn Mn9 1 0.330 0.663 0.381 1.0 Mn Mn10 1 0.331 0.998 0.883 1.0 Mn Mn11 1 0.659 0.339 0.633 1.0 Mn Mn12 1 0.678 0.998 0.133 1.0 Mn Mn13 1 0.832 0.165 0.384 1.0 Mn Mn14 1 0.833 0.498 0.885 1.0 Fe Fe15 1 0.185 0.498 0.132 1.0 B B16 1 0.171 0.828 0.125 1.0 B B17 1 0.157 0.501 0.626 1.0 B B18 1 0.337 0.997 0.375 1.0 B B19 1 0.329 0.667 0.877 1.0 B B20 1 0.675 0.332 0.127 1.0 B B21 1 0.657 0.001 0.626 1.0 B B22 1 0.837 0.497 0.375 1.0 B B23 1 0.828 0.167 0.876 1.0 O O24 1 0.096 0.481 0.343 1.0 O O25 1 0.090 0.179 0.861 1.0 O O26 1 0.175 0.789 0.846 1.0 O O27 1 0.195 0.876 0.417 1.0 O O28 1 0.224 0.134 0.361 1.0 O O29 1 0.219 0.536 0.919 1.0 O O30 1 0.265 0.364 0.611 1.0 O O31 1 0.289 0.964 0.097 1.0 O O32 1 0.303 0.627 0.596 1.0 O O33 1 0.317 0.708 0.165 1.0 O O34 1 0.412 0.320 0.113 1.0 O O35 1 0.404 0.016 0.667 1.0 O O36 1 0.597 0.982 0.345 1.0 O O37 1 0.591 0.679 0.861 1.0 O O38 1 0.674 0.289 0.846 1.0 O O39 1 0.694 0.376 0.418 1.0 O O40 1 0.724 0.634 0.361 1.0 O O41 1 0.717 0.035 0.918 1.0 O O42 1 0.795 0.466 0.098 1.0 O O43 1 0.765 0.864 0.611 1.0 O O44 1 0.803 0.127 0.596 1.0 O O45 1 0.818 0.210 0.166 1.0 O O46 1 0.911 0.815 0.111 1.0 O O47 1 0.905 0.516 0.667 1.0 [/CIF]

Pr(CoO3)2

Pmn2_1

orthorhombic

Pr(CoO3)2 crystallizes in the orthorhombic Pmn2_1 space group. Pr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(4), four equivalent O(2), and four equivalent O(3) atoms. Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 14-23°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Pr(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Pr(1) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Pr(1) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Pr(1) and two equivalent Co(1) atoms.

Pr(CoO3)2 crystallizes in the orthorhombic Pmn2_1 space group. Pr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(4), four equivalent O(2), and four equivalent O(3) atoms. There is one shorter (2.44 Å) and one longer (2.88 Å) Pr(1)-O(1) bond length. There is one shorter (2.51 Å) and one longer (2.93 Å) Pr(1)-O(4) bond length. There are two shorter (2.47 Å) and two longer (3.07 Å) Pr(1)-O(2) bond lengths. There are two shorter (2.55 Å) and two longer (2.67 Å) Pr(1)-O(3) bond lengths. Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 14-23°. The Co(1)-O(1) bond length is 1.93 Å. The Co(1)-O(4) bond length is 1.92 Å. There is one shorter (1.79 Å) and one longer (1.98 Å) Co(1)-O(2) bond length. There is one shorter (1.78 Å) and one longer (2.09 Å) Co(1)-O(3) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Pr(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Pr(1) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Pr(1) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Pr(1) and two equivalent Co(1) atoms.

[CIF] data_Pr(CoO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.305 _cell_length_b 5.387 _cell_length_c 7.593 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(CoO3)2 _chemical_formula_sum 'Pr2 Co4 O12' _cell_volume 216.978 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.009 0.718 0.000 1.0 Pr Pr1 1 0.509 0.282 0.500 1.0 Co Co2 1 0.007 0.242 0.753 1.0 Co Co3 1 0.007 0.242 0.247 1.0 Co Co4 1 0.507 0.758 0.253 1.0 Co Co5 1 0.507 0.758 0.747 1.0 O O6 1 0.051 0.246 0.500 1.0 O O7 1 0.245 0.962 0.778 1.0 O O8 1 0.245 0.962 0.222 1.0 O O9 1 0.255 0.463 0.224 1.0 O O10 1 0.255 0.463 0.776 1.0 O O11 1 0.437 0.742 0.500 1.0 O O12 1 0.551 0.754 0.000 1.0 O O13 1 0.745 0.038 0.722 1.0 O O14 1 0.745 0.038 0.278 1.0 O O15 1 0.755 0.537 0.724 1.0 O O16 1 0.755 0.537 0.276 1.0 O O17 1 0.937 0.258 0.000 1.0 [/CIF]

RbMoOPO4Cl

P4/nmm

tetragonal

RbMoOPO4Cl crystallizes in the tetragonal P4/nmm space group. Rb(1) is bonded to four equivalent O(1) and four equivalent Cl(1) atoms to form distorted RbCl4O4 hexagonal bipyramids that share corners with four equivalent Rb(1)Cl4O4 hexagonal bipyramids, edges with four equivalent Rb(1)Cl4O4 hexagonal bipyramids, and edges with two equivalent P(1)O4 tetrahedra. Mo(1) is bonded in a 6-coordinate geometry to one O(2), four equivalent O(1), and one Cl(1) atom. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share edges with two equivalent Rb(1)Cl4O4 hexagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Rb(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Mo(1) atom. Cl(1) is bonded to four equivalent Rb(1) and one Mo(1) atom to form a mixture of edge and corner-sharing ClRb4Mo square pyramids.

RbMoOPO4Cl crystallizes in the tetragonal P4/nmm space group. Rb(1) is bonded to four equivalent O(1) and four equivalent Cl(1) atoms to form distorted RbCl4O4 hexagonal bipyramids that share corners with four equivalent Rb(1)Cl4O4 hexagonal bipyramids, edges with four equivalent Rb(1)Cl4O4 hexagonal bipyramids, and edges with two equivalent P(1)O4 tetrahedra. All Rb(1)-O(1) bond lengths are 3.12 Å. All Rb(1)-Cl(1) bond lengths are 3.33 Å. Mo(1) is bonded in a 6-coordinate geometry to one O(2), four equivalent O(1), and one Cl(1) atom. The Mo(1)-O(2) bond length is 1.70 Å. All Mo(1)-O(1) bond lengths are 2.07 Å. The Mo(1)-Cl(1) bond length is 2.61 Å. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share edges with two equivalent Rb(1)Cl4O4 hexagonal bipyramids. All P(1)-O(1) bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Rb(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Mo(1) atom. Cl(1) is bonded to four equivalent Rb(1) and one Mo(1) atom to form a mixture of edge and corner-sharing ClRb4Mo square pyramids.

[CIF] data_RbMoPClO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.574 _cell_length_b 6.574 _cell_length_c 7.638 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMoPClO5 _chemical_formula_sum 'Rb2 Mo2 P2 Cl2 O10' _cell_volume 330.061 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.000 0.000 0.500 1.0 Rb Rb1 1 0.500 0.500 0.500 1.0 Mo Mo2 1 0.500 0.000 0.091 1.0 Mo Mo3 1 0.000 0.500 0.909 1.0 P P4 1 0.500 0.500 0.000 1.0 P P5 1 0.000 0.000 0.000 1.0 Cl Cl6 1 0.000 0.500 0.567 1.0 Cl Cl7 1 0.500 0.000 0.433 1.0 O O8 1 0.187 0.000 0.124 1.0 O O9 1 0.500 0.313 0.124 1.0 O O10 1 0.500 0.000 0.868 1.0 O O11 1 0.813 0.000 0.124 1.0 O O12 1 0.313 0.500 0.876 1.0 O O13 1 0.687 0.500 0.876 1.0 O O14 1 0.000 0.187 0.876 1.0 O O15 1 0.500 0.687 0.124 1.0 O O16 1 0.000 0.500 0.132 1.0 O O17 1 0.000 0.813 0.876 1.0 [/CIF]

MgThHg2

Fm-3m

cubic

MgThHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Hg(1) atoms. Th(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 Mg(1) and four equivalent Th(1) atoms.

MgThHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Hg(1) atoms. All Mg(1)-Hg(1) bond lengths are 3.18 Å. Th(1) is bonded in a body-centered cubic geometry to eight equivalent Hg(1) atoms. All Th(1)-Hg(1) bond lengths are 3.18 Å. Hg(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Th(1) atoms.

[CIF] data_ThMgHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.188 _cell_length_b 5.188 _cell_length_c 5.188 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThMgHg2 _chemical_formula_sum 'Th1 Mg1 Hg2' _cell_volume 98.733 _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 Th Th0 1 0.000 0.000 0.000 1.0 Mg Mg1 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]

HoY3C8

P4/mmm

tetragonal

HoY3C8 crystallizes in the tetragonal P4/mmm space group. Ho(1) is bonded in a distorted q4 geometry to two equivalent C(1) and eight equivalent C(4) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted q4 geometry to one C(2), one C(4), four equivalent C(1), and four equivalent C(3) atoms. In the second Y site, Y(2) is bonded in a distorted q4 geometry to two equivalent C(3) and eight equivalent C(2) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to one Ho(1), four equivalent Y(1), and one C(3) atom. In the second C site, C(2) is bonded in a 6-coordinate geometry to one Y(1), four equivalent Y(2), and one C(2) atom. In the third C site, C(3) is bonded in a 6-coordinate geometry to one Y(2), four equivalent Y(1), and one C(1) atom. In the fourth C site, C(4) is bonded in a 6-coordinate geometry to four equivalent Ho(1), one Y(1), and one C(4) atom.

HoY3C8 crystallizes in the tetragonal P4/mmm space group. Ho(1) is bonded in a distorted q4 geometry to two equivalent C(1) and eight equivalent C(4) atoms. Both Ho(1)-C(1) bond lengths are 2.44 Å. All Ho(1)-C(4) bond lengths are 2.69 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted q4 geometry to one C(2), one C(4), four equivalent C(1), and four equivalent C(3) atoms. The Y(1)-C(2) bond length is 2.45 Å. The Y(1)-C(4) bond length is 2.44 Å. All Y(1)-C(1) bond lengths are 2.69 Å. All Y(1)-C(3) bond lengths are 2.69 Å. In the second Y site, Y(2) is bonded in a distorted q4 geometry to two equivalent C(3) and eight equivalent C(2) atoms. Both Y(2)-C(3) bond lengths are 2.45 Å. All Y(2)-C(2) bond lengths are 2.69 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to one Ho(1), four equivalent Y(1), and one C(3) atom. The C(1)-C(3) bond length is 1.31 Å. In the second C site, C(2) is bonded in a 6-coordinate geometry to one Y(1), four equivalent Y(2), and one C(2) atom. The C(2)-C(2) bond length is 1.30 Å. In the third C site, C(3) is bonded in a 6-coordinate geometry to one Y(2), four equivalent Y(1), and one C(1) atom. In the fourth C site, C(4) is bonded in a 6-coordinate geometry to four equivalent Ho(1), one Y(1), and one C(4) atom. The C(4)-C(4) bond length is 1.31 Å.

[CIF] data_Y3HoC8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.690 _cell_length_b 3.690 _cell_length_c 12.391 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3HoC8 _chemical_formula_sum 'Y3 Ho1 C8' _cell_volume 168.751 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.500 0.500 0.250 1.0 Y Y1 1 0.000 0.000 0.500 1.0 Y Y2 1 0.500 0.500 0.750 1.0 Ho Ho3 1 0.000 0.000 0.000 1.0 C C4 1 0.000 0.000 0.197 1.0 C C5 1 0.500 0.500 0.447 1.0 C C6 1 0.000 0.000 0.698 1.0 C C7 1 0.500 0.500 0.947 1.0 C C8 1 0.500 0.500 0.053 1.0 C C9 1 0.000 0.000 0.302 1.0 C C10 1 0.500 0.500 0.553 1.0 C C11 1 0.000 0.000 0.803 1.0 [/CIF]

Mg2In

Cmcm

orthorhombic

Mg2In crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to four equivalent In(1) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to six equivalent In(1) atoms. In(1) is bonded in a 10-coordinate geometry to four equivalent Mg(1) and six equivalent Mg(2) atoms.

Mg2In crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to four equivalent In(1) atoms. There are two shorter (3.09 Å) and two longer (3.10 Å) Mg(1)-In(1) bond lengths. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to six equivalent In(1) atoms. There are four shorter (3.13 Å) and two longer (3.18 Å) Mg(2)-In(1) bond lengths. In(1) is bonded in a 10-coordinate geometry to four equivalent Mg(1) and six equivalent Mg(2) atoms.

[CIF] data_Mg2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.107 _cell_length_b 8.107 _cell_length_c 5.002 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 155.819 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2In _chemical_formula_sum 'Mg4 In2' _cell_volume 134.648 _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 0.774 0.226 0.750 1.0 Mg Mg1 1 0.441 0.559 0.750 1.0 Mg Mg2 1 0.226 0.774 0.250 1.0 Mg Mg3 1 0.559 0.441 0.250 1.0 In In4 1 0.111 0.889 0.750 1.0 In In5 1 0.889 0.111 0.250 1.0 [/CIF]

Mn5OF11

P1

triclinic

Mn5OF11 crystallizes in the triclinic P1 space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one F(2), one F(5), one F(8), and one F(9) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(5), one F(7), one F(8), and one F(9) atom. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(3), one F(8), and one F(9) atom. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(2), one F(3), one F(4), and one F(6) atom. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(1), one F(11), one F(3), one F(4), one F(6), and one F(7) atom. O(1) is bonded in a distorted water-like geometry to one Mn(2), one Mn(3), and one Mn(5) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Mn(2) and one Mn(3) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Mn(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Mn(4) and one Mn(5) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one Mn(2) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Mn(4) and one Mn(5) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one Mn(2) and one Mn(5) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the tenth F site, F(10) is bonded in a single-bond geometry to one Mn(4) atom. In the eleventh F site, F(11) is bonded in a distorted water-like geometry to one Mn(4) and one Mn(5) atom.

Mn5OF11 crystallizes in the triclinic P1 space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one F(2), one F(5), one F(8), and one F(9) atom. The Mn(1)-F(2) bond length is 2.15 Å. The Mn(1)-F(5) bond length is 2.14 Å. The Mn(1)-F(8) bond length is 2.28 Å. The Mn(1)-F(9) bond length is 1.82 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(5), one F(7), one F(8), and one F(9) atom. The Mn(2)-O(1) bond length is 2.51 Å. The Mn(2)-F(1) bond length is 2.13 Å. The Mn(2)-F(5) bond length is 1.68 Å. The Mn(2)-F(7) bond length is 1.76 Å. The Mn(2)-F(8) bond length is 2.45 Å. The Mn(2)-F(9) bond length is 2.20 Å. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(3), one F(8), and one F(9) atom. The Mn(3)-O(1) bond length is 1.89 Å. The Mn(3)-F(1) bond length is 2.52 Å. The Mn(3)-F(3) bond length is 2.43 Å. The Mn(3)-F(8) bond length is 2.15 Å. The Mn(3)-F(9) bond length is 1.77 Å. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(2), one F(3), one F(4), and one F(6) atom. The Mn(4)-F(10) bond length is 1.79 Å. The Mn(4)-F(11) bond length is 2.40 Å. The Mn(4)-F(2) bond length is 2.43 Å. The Mn(4)-F(3) bond length is 1.89 Å. The Mn(4)-F(4) bond length is 2.12 Å. The Mn(4)-F(6) bond length is 2.10 Å. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(1), one F(11), one F(3), one F(4), one F(6), and one F(7) atom. The Mn(5)-O(1) bond length is 1.79 Å. The Mn(5)-F(11) bond length is 2.20 Å. The Mn(5)-F(3) bond length is 2.24 Å. The Mn(5)-F(4) bond length is 2.44 Å. The Mn(5)-F(6) bond length is 1.67 Å. The Mn(5)-F(7) bond length is 2.65 Å. O(1) is bonded in a distorted water-like geometry to one Mn(2), one Mn(3), and one Mn(5) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Mn(2) and one Mn(3) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Mn(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Mn(4) and one Mn(5) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one Mn(2) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Mn(4) and one Mn(5) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one Mn(2) and one Mn(5) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the tenth F site, F(10) is bonded in a single-bond geometry to one Mn(4) atom. In the eleventh F site, F(11) is bonded in a distorted water-like geometry to one Mn(4) and one Mn(5) atom.

[CIF] data_Mn5OF11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.538 _cell_length_b 5.800 _cell_length_c 9.332 _cell_angle_alpha 107.431 _cell_angle_beta 89.742 _cell_angle_gamma 115.412 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn5OF11 _chemical_formula_sum 'Mn5 O1 F11' _cell_volume 255.643 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.995 0.344 0.670 1.0 Mn Mn1 1 0.475 0.107 0.839 1.0 Mn Mn2 1 0.767 0.636 0.929 1.0 Mn Mn3 1 0.006 0.685 0.335 1.0 Mn Mn4 1 0.506 0.828 0.159 1.0 O O5 1 0.542 0.811 0.967 1.0 F F6 1 0.050 0.976 0.805 1.0 F F7 1 0.030 0.362 0.444 1.0 F F8 1 0.055 0.654 0.131 1.0 F F9 1 0.588 0.519 0.258 1.0 F F10 1 0.576 0.089 0.667 1.0 F F11 1 0.425 0.857 0.334 1.0 F F12 1 0.492 0.179 0.036 1.0 F F13 1 0.429 0.447 0.751 1.0 F F14 1 0.899 0.401 0.859 1.0 F F15 1 0.990 0.711 0.530 1.0 F F16 1 0.940 0.990 0.232 1.0 [/CIF]

Sn2Si2O7

P-1

triclinic

Sn2Si2O7 crystallizes in the triclinic P-1 space group. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(1), one O(11), one O(2), one O(4), one O(6), and one O(9) atom to form SnO6 octahedra that share a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and corners with three equivalent Si(2)O4 tetrahedra. In the second Sn site, Sn(2) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(14), one O(3), and one O(4) atom. In the third Sn site, Sn(3) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(12), and one O(2) atom. In the fourth Sn site, Sn(4) is bonded to one O(10), one O(13), one O(14), one O(3), one O(5), and one O(7) atom to form SnO6 octahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with three equivalent Si(3)O4 tetrahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Sn(4)O6 octahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-54°. In the second Si site, Si(2) is bonded to one O(1), one O(10), one O(2), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Sn(4)O6 octahedra and corners with three equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-49°. In the third Si site, Si(3) is bonded to one O(13), one O(14), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with three equivalent Sn(4)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, and a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-59°. In the fourth Si site, Si(4) is bonded to one O(11), one O(12), one O(13), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Sn(4)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-63°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sn(1), one Sn(2), and one Si(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sn(1), one Sn(3), and one Si(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sn(2), one Sn(4), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Sn(1), one Sn(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sn(4) and one Si(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Sn(1) and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Sn(4) and one Si(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Sn(1) and one Si(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Sn(3), one Sn(4), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Sn(1), one Sn(3), and one Si(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Sn(2), one Sn(3), and one Si(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Sn(4), one Si(3), and one Si(4) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Sn(2), one Sn(4), and one Si(3) atom.

Sn2Si2O7 crystallizes in the triclinic P-1 space group. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(1), one O(11), one O(2), one O(4), one O(6), and one O(9) atom to form SnO6 octahedra that share a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and corners with three equivalent Si(2)O4 tetrahedra. The Sn(1)-O(1) bond length is 2.16 Å. The Sn(1)-O(11) bond length is 2.18 Å. The Sn(1)-O(2) bond length is 2.12 Å. The Sn(1)-O(4) bond length is 2.11 Å. The Sn(1)-O(6) bond length is 2.01 Å. The Sn(1)-O(9) bond length is 2.04 Å. In the second Sn site, Sn(2) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(14), one O(3), and one O(4) atom. The Sn(2)-O(1) bond length is 2.34 Å. The Sn(2)-O(12) bond length is 2.40 Å. The Sn(2)-O(14) bond length is 2.68 Å. The Sn(2)-O(3) bond length is 2.57 Å. The Sn(2)-O(4) bond length is 2.32 Å. In the third Sn site, Sn(3) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(12), and one O(2) atom. The Sn(3)-O(10) bond length is 2.31 Å. The Sn(3)-O(11) bond length is 2.49 Å. The Sn(3)-O(12) bond length is 2.37 Å. The Sn(3)-O(2) bond length is 2.38 Å. In the fourth Sn site, Sn(4) is bonded to one O(10), one O(13), one O(14), one O(3), one O(5), and one O(7) atom to form SnO6 octahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with three equivalent Si(3)O4 tetrahedra. The Sn(4)-O(10) bond length is 2.05 Å. The Sn(4)-O(13) bond length is 2.31 Å. The Sn(4)-O(14) bond length is 2.02 Å. The Sn(4)-O(3) bond length is 2.06 Å. The Sn(4)-O(5) bond length is 2.03 Å. The Sn(4)-O(7) bond length is 2.11 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Sn(4)O6 octahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-54°. The Si(1)-O(3) bond length is 1.63 Å. The Si(1)-O(4) bond length is 1.65 Å. The Si(1)-O(7) bond length is 1.67 Å. The Si(1)-O(8) bond length is 1.65 Å. In the second Si site, Si(2) is bonded to one O(1), one O(10), one O(2), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Sn(4)O6 octahedra and corners with three equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-49°. The Si(2)-O(1) bond length is 1.66 Å. The Si(2)-O(10) bond length is 1.67 Å. The Si(2)-O(2) bond length is 1.65 Å. The Si(2)-O(6) bond length is 1.62 Å. In the third Si site, Si(3) is bonded to one O(13), one O(14), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with three equivalent Sn(4)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, and a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-59°. The Si(3)-O(13) bond length is 1.72 Å. The Si(3)-O(14) bond length is 1.63 Å. The Si(3)-O(5) bond length is 1.62 Å. The Si(3)-O(8) bond length is 1.64 Å. In the fourth Si site, Si(4) is bonded to one O(11), one O(12), one O(13), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Sn(4)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-63°. The Si(4)-O(11) bond length is 1.66 Å. The Si(4)-O(12) bond length is 1.63 Å. The Si(4)-O(13) bond length is 1.77 Å. The Si(4)-O(9) bond length is 1.62 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sn(1), one Sn(2), and one Si(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sn(1), one Sn(3), and one Si(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sn(2), one Sn(4), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Sn(1), one Sn(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sn(4) and one Si(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Sn(1) and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Sn(4) and one Si(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Sn(1) and one Si(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Sn(3), one Sn(4), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Sn(1), one Sn(3), and one Si(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Sn(2), one Sn(3), and one Si(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Sn(4), one Si(3), and one Si(4) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Sn(2), one Sn(4), and one Si(3) atom.

[CIF] data_Si2Sn2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.684 _cell_length_b 6.789 _cell_length_c 12.883 _cell_angle_alpha 80.989 _cell_angle_beta 85.384 _cell_angle_gamma 82.871 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2Sn2O7 _chemical_formula_sum 'Si8 Sn8 O28' _cell_volume 571.820 _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 Si Si0 1 0.858 0.618 0.627 1.0 Si Si1 1 0.925 0.196 0.129 1.0 Si Si2 1 0.643 0.717 0.426 1.0 Si Si3 1 0.556 0.695 0.199 1.0 Si Si4 1 0.444 0.305 0.801 1.0 Si Si5 1 0.357 0.283 0.574 1.0 Si Si6 1 0.075 0.804 0.871 1.0 Si Si7 1 0.142 0.382 0.373 1.0 Sn Sn8 1 0.926 0.328 0.861 1.0 Sn Sn9 1 0.848 0.089 0.652 1.0 Sn Sn10 1 0.572 0.777 0.888 1.0 Sn Sn11 1 0.651 0.233 0.359 1.0 Sn Sn12 1 0.349 0.767 0.641 1.0 Sn Sn13 1 0.428 0.223 0.112 1.0 Sn Sn14 1 0.152 0.911 0.348 1.0 Sn Sn15 1 0.074 0.672 0.139 1.0 O O16 1 0.036 0.973 0.179 1.0 O O17 1 0.915 0.640 0.863 1.0 O O18 1 0.953 0.251 0.374 1.0 O O19 1 0.909 0.394 0.696 1.0 O O20 1 0.726 0.930 0.380 1.0 O O21 1 0.856 0.208 0.010 1.0 O O22 1 0.653 0.748 0.676 1.0 O O23 1 0.807 0.592 0.507 1.0 O O24 1 0.768 0.697 0.129 1.0 O O25 1 0.710 0.246 0.199 1.0 O O26 1 0.603 0.423 0.854 1.0 O O27 1 0.563 0.091 0.777 1.0 O O28 1 0.615 0.580 0.328 1.0 O O29 1 0.578 0.258 0.512 1.0 O O30 1 0.422 0.742 0.488 1.0 O O31 1 0.385 0.420 0.672 1.0 O O32 1 0.437 0.909 0.223 1.0 O O33 1 0.397 0.577 0.146 1.0 O O34 1 0.290 0.754 0.801 1.0 O O35 1 0.232 0.303 0.871 1.0 O O36 1 0.193 0.408 0.493 1.0 O O37 1 0.347 0.252 0.324 1.0 O O38 1 0.144 0.792 0.990 1.0 O O39 1 0.274 0.070 0.620 1.0 O O40 1 0.091 0.606 0.304 1.0 O O41 1 0.047 0.749 0.626 1.0 O O42 1 0.085 0.360 0.137 1.0 O O43 1 0.964 0.027 0.821 1.0 [/CIF]

ZrFeAs

Pnma

orthorhombic

ZrFeAs crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 11-coordinate geometry to six equivalent Fe(1) and five equivalent As(1) atoms. Fe(1) is bonded in a 4-coordinate geometry to six equivalent Zr(1) and four equivalent As(1) atoms. As(1) is bonded in a 9-coordinate geometry to five equivalent Zr(1) and four equivalent Fe(1) atoms.

ZrFeAs crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 11-coordinate geometry to six equivalent Fe(1) and five equivalent As(1) atoms. There are a spread of Zr(1)-Fe(1) bond distances ranging from 2.85-3.08 Å. There are a spread of Zr(1)-As(1) bond distances ranging from 2.78-2.80 Å. Fe(1) is bonded in a 4-coordinate geometry to six equivalent Zr(1) and four equivalent As(1) atoms. There are a spread of Fe(1)-As(1) bond distances ranging from 2.41-2.50 Å. As(1) is bonded in a 9-coordinate geometry to five equivalent Zr(1) and four equivalent Fe(1) atoms.

[CIF] data_ZrFeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.911 _cell_length_b 6.521 _cell_length_c 7.345 _cell_angle_alpha 90.004 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrFeAs _chemical_formula_sum 'Zr4 Fe4 As4' _cell_volume 187.324 _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 0.250 0.486 0.190 1.0 Zr Zr1 1 0.750 0.514 0.810 1.0 Zr Zr2 1 0.750 0.014 0.690 1.0 Zr Zr3 1 0.250 0.986 0.310 1.0 Fe Fe4 1 0.250 0.851 0.933 1.0 Fe Fe5 1 0.750 0.149 0.067 1.0 Fe Fe6 1 0.750 0.649 0.433 1.0 Fe Fe7 1 0.250 0.351 0.567 1.0 As As8 1 0.250 0.725 0.611 1.0 As As9 1 0.750 0.275 0.389 1.0 As As10 1 0.750 0.775 0.111 1.0 As As11 1 0.250 0.225 0.889 1.0 [/CIF]

Tm2Br2F

P4/mmm

tetragonal

Tm2Br2F is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Tm2Br2F cluster. Tm(1) is bonded in a linear geometry to one Br(1) and one F(1) atom. Br(1) is bonded in a single-bond geometry to one Tm(1) atom. F(1) is bonded in a linear geometry to two equivalent Tm(1) atoms.

Tm2Br2F is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Tm2Br2F cluster. Tm(1) is bonded in a linear geometry to one Br(1) and one F(1) atom. The Tm(1)-Br(1) bond length is 2.51 Å. The Tm(1)-F(1) bond length is 2.16 Å. Br(1) is bonded in a single-bond geometry to one Tm(1) atom. F(1) is bonded in a linear geometry to two equivalent Tm(1) atoms.

[CIF] data_Tm2Br2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.861 _cell_length_b 3.861 _cell_length_c 13.199 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2Br2F _chemical_formula_sum 'Tm2 Br2 F1' _cell_volume 196.750 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.500 0.500 0.164 1.0 Tm Tm1 1 0.500 0.500 0.836 1.0 Br Br2 1 0.500 0.500 0.646 1.0 Br Br3 1 0.500 0.500 0.354 1.0 F F4 1 0.500 0.500 0.000 1.0 [/CIF]

Cs2AgF6

Fm-3m

cubic

Cs2AgF6 crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with four equivalent Ag(1)F6 octahedra. Ag(1) is bonded to six equivalent F(1) atoms to form AgF6 octahedra that share faces with eight equivalent Cs(1)F12 cuboctahedra. F(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Ag(1) atom.

Cs2AgF6 crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with four equivalent Ag(1)F6 octahedra. All Cs(1)-F(1) bond lengths are 3.19 Å. Ag(1) is bonded to six equivalent F(1) atoms to form AgF6 octahedra that share faces with eight equivalent Cs(1)F12 cuboctahedra. All Ag(1)-F(1) bond lengths are 1.98 Å. F(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Ag(1) atom.

[CIF] data_Cs2AgF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.352 _cell_length_b 6.353 _cell_length_c 6.352 _cell_angle_alpha 59.999 _cell_angle_beta 60.002 _cell_angle_gamma 59.999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2AgF6 _chemical_formula_sum 'Cs2 Ag1 F6' _cell_volume 181.272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.250 0.250 0.250 1.0 Cs Cs1 1 0.750 0.750 0.750 1.0 Ag Ag2 1 0.000 0.000 0.000 1.0 F F3 1 0.779 0.221 0.221 1.0 F F4 1 0.221 0.779 0.779 1.0 F F5 1 0.221 0.779 0.221 1.0 F F6 1 0.779 0.221 0.779 1.0 F F7 1 0.221 0.221 0.779 1.0 F F8 1 0.779 0.779 0.221 1.0 [/CIF]

V(CrS2)2

Cm

monoclinic

V(CrS2)2 crystallizes in the monoclinic Cm space group. V(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form VS6 octahedra that share corners with six equivalent Cr(2)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and a faceface with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with six equivalent Cr(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent V(1)S6 octahedra, and a faceface with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second Cr site, Cr(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent V(1)S6 octahedra, corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, a faceface with one V(1)S6 octahedra, and a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one V(1), two equivalent Cr(1), and two equivalent Cr(2) atoms to form distorted edge-sharing SVCr4 trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent V(1), one Cr(1), and two equivalent Cr(2) atoms. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one Cr(2), and two equivalent Cr(1) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to two equivalent V(1), one Cr(1), and one Cr(2) atom.

V(CrS2)2 crystallizes in the monoclinic Cm space group. V(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form VS6 octahedra that share corners with six equivalent Cr(2)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and a faceface with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. The V(1)-S(1) bond length is 2.53 Å. The V(1)-S(3) bond length is 2.44 Å. Both V(1)-S(2) bond lengths are 2.54 Å. Both V(1)-S(4) bond lengths are 2.38 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with six equivalent Cr(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent V(1)S6 octahedra, and a faceface with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Cr(1)-S(2) bond length is 2.49 Å. The Cr(1)-S(4) bond length is 2.33 Å. Both Cr(1)-S(1) bond lengths are 2.53 Å. Both Cr(1)-S(3) bond lengths are 2.34 Å. In the second Cr site, Cr(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent V(1)S6 octahedra, corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, a faceface with one V(1)S6 octahedra, and a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Cr(2)-S(3) bond length is 2.41 Å. The Cr(2)-S(4) bond length is 2.36 Å. Both Cr(2)-S(1) bond lengths are 2.49 Å. Both Cr(2)-S(2) bond lengths are 2.39 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to one V(1), two equivalent Cr(1), and two equivalent Cr(2) atoms to form distorted edge-sharing SVCr4 trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent V(1), one Cr(1), and two equivalent Cr(2) atoms. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one Cr(2), and two equivalent Cr(1) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to two equivalent V(1), one Cr(1), and one Cr(2) atom.

[CIF] data_V(CrS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.462 _cell_length_b 5.982 _cell_length_c 6.467 _cell_angle_alpha 116.083 _cell_angle_beta 74.473 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V(CrS2)2 _chemical_formula_sum 'V1 Cr2 S4' _cell_volume 114.816 _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 0.261 0.708 0.477 1.0 Cr Cr1 1 0.736 0.298 0.528 1.0 Cr Cr2 1 0.007 1.000 0.986 1.0 S S3 1 0.367 0.982 0.265 1.0 S S4 1 0.632 0.028 0.735 1.0 S S5 1 0.113 0.547 0.773 1.0 S S6 1 0.883 0.437 0.235 1.0 [/CIF]