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TmCu3Te3

Pmn2_1

orthorhombic

TmCu3Te3 crystallizes in the orthorhombic Pmn2_1 space group. Tm(1) is bonded in a 8-coordinate geometry to one Cu(4), two equivalent Cu(1), two equivalent Cu(3), one Te(3), one Te(4), two equivalent Te(1), and two equivalent Te(2) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to two equivalent Tm(1), one Cu(3), one Te(2), one Te(3), and two equivalent Te(1) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Cu(4), one Te(3), one Te(4), and two equivalent Te(2) atoms. In the third Cu site, Cu(3) is bonded in a 7-coordinate geometry to two equivalent Tm(1), one Cu(1), one Te(1), one Te(4), and two equivalent Te(2) atoms. In the fourth Cu site, Cu(4) is bonded in a 7-coordinate geometry to two equivalent Tm(1), one Cu(2), one Te(3), one Te(4), and two equivalent Te(1) atoms. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted hexagonal planar geometry to two equivalent Tm(1), one Cu(3), one Cu(4), and two equivalent Cu(1) atoms. In the second Te site, Te(2) is bonded in a distorted hexagonal planar geometry to two equivalent Tm(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Tm(1), one Cu(2), one Cu(4), and two equivalent Cu(1) atoms. In the fourth Te site, Te(4) is bonded in a distorted hexagonal planar geometry to two equivalent Tm(1), one Cu(2), one Cu(4), and two equivalent Cu(3) atoms.

TmCu3Te3 crystallizes in the orthorhombic Pmn2_1 space group. Tm(1) is bonded in a 8-coordinate geometry to one Cu(4), two equivalent Cu(1), two equivalent Cu(3), one Te(3), one Te(4), two equivalent Te(1), and two equivalent Te(2) atoms. The Tm(1)-Cu(4) bond length is 3.40 Å. There is one shorter (2.95 Å) and one longer (3.46 Å) Tm(1)-Cu(1) bond length. There is one shorter (2.93 Å) and one longer (3.51 Å) Tm(1)-Cu(3) bond length. The Tm(1)-Te(3) bond length is 3.07 Å. The Tm(1)-Te(4) bond length is 3.05 Å. There is one shorter (2.99 Å) and one longer (3.07 Å) Tm(1)-Te(1) bond length. There is one shorter (3.04 Å) and one longer (3.09 Å) Tm(1)-Te(2) bond length. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to two equivalent Tm(1), one Cu(3), one Te(2), one Te(3), and two equivalent Te(1) atoms. The Cu(1)-Cu(3) bond length is 2.63 Å. The Cu(1)-Te(2) bond length is 2.58 Å. The Cu(1)-Te(3) bond length is 2.65 Å. There is one shorter (2.66 Å) and one longer (2.75 Å) Cu(1)-Te(1) bond length. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Cu(4), one Te(3), one Te(4), and two equivalent Te(2) atoms. The Cu(2)-Cu(4) bond length is 2.66 Å. The Cu(2)-Te(3) bond length is 2.62 Å. The Cu(2)-Te(4) bond length is 2.63 Å. Both Cu(2)-Te(2) bond lengths are 2.61 Å. In the third Cu site, Cu(3) is bonded in a 7-coordinate geometry to two equivalent Tm(1), one Cu(1), one Te(1), one Te(4), and two equivalent Te(2) atoms. The Cu(3)-Te(1) bond length is 2.59 Å. The Cu(3)-Te(4) bond length is 2.75 Å. There is one shorter (2.60 Å) and one longer (2.67 Å) Cu(3)-Te(2) bond length. In the fourth Cu site, Cu(4) is bonded in a 7-coordinate geometry to two equivalent Tm(1), one Cu(2), one Te(3), one Te(4), and two equivalent Te(1) atoms. The Cu(4)-Te(3) bond length is 2.68 Å. The Cu(4)-Te(4) bond length is 2.65 Å. Both Cu(4)-Te(1) bond lengths are 2.63 Å. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted hexagonal planar geometry to two equivalent Tm(1), one Cu(3), one Cu(4), and two equivalent Cu(1) atoms. In the second Te site, Te(2) is bonded in a distorted hexagonal planar geometry to two equivalent Tm(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Tm(1), one Cu(2), one Cu(4), and two equivalent Cu(1) atoms. In the fourth Te site, Te(4) is bonded in a distorted hexagonal planar geometry to two equivalent Tm(1), one Cu(2), one Cu(4), and two equivalent Cu(3) atoms.

[CIF] data_Tm(CuTe)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.906 _cell_length_b 7.598 _cell_length_c 12.726 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm(CuTe)3 _chemical_formula_sum 'Tm4 Cu12 Te12' _cell_volume 667.726 _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 Tm Tm0 1 0.235 0.752 0.837 1.0 Tm Tm1 1 0.735 0.248 0.663 1.0 Tm Tm2 1 0.735 0.248 0.337 1.0 Tm Tm3 1 0.235 0.752 0.163 1.0 Cu Cu4 1 0.371 0.119 0.833 1.0 Cu Cu5 1 0.623 0.617 0.000 1.0 Cu Cu6 1 0.124 0.380 0.178 1.0 Cu Cu7 1 0.123 0.383 0.500 1.0 Cu Cu8 1 0.873 0.883 0.000 1.0 Cu Cu9 1 0.373 0.117 0.500 1.0 Cu Cu10 1 0.624 0.620 0.678 1.0 Cu Cu11 1 0.871 0.881 0.667 1.0 Cu Cu12 1 0.124 0.380 0.822 1.0 Cu Cu13 1 0.371 0.119 0.167 1.0 Cu Cu14 1 0.871 0.881 0.333 1.0 Cu Cu15 1 0.624 0.620 0.322 1.0 Te Te16 1 0.977 0.067 0.834 1.0 Te Te17 1 0.005 0.564 0.662 1.0 Te Te18 1 0.977 0.067 0.166 1.0 Te Te19 1 0.990 0.060 0.500 1.0 Te Te20 1 0.505 0.436 0.838 1.0 Te Te21 1 0.497 0.448 0.500 1.0 Te Te22 1 0.997 0.552 0.000 1.0 Te Te23 1 0.477 0.933 0.666 1.0 Te Te24 1 0.490 0.940 0.000 1.0 Te Te25 1 0.005 0.564 0.338 1.0 Te Te26 1 0.505 0.436 0.162 1.0 Te Te27 1 0.477 0.933 0.334 1.0 [/CIF]

Cs2LiTmCl6

Fm-3m

cubic

Cs2LiTmCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Li(1)Cl6 octahedra, and faces with four equivalent Tm(1)Cl6 octahedra. Li(1) is bonded to six equivalent Cl(1) atoms to form LiCl6 octahedra that share corners with six equivalent Tm(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Tm(1) is bonded to six equivalent Cl(1) atoms to form TmCl6 octahedra that share corners with six equivalent Li(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Li(1), and one Tm(1) atom.

Cs2LiTmCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Li(1)Cl6 octahedra, and faces with four equivalent Tm(1)Cl6 octahedra. All Cs(1)-Cl(1) bond lengths are 3.68 Å. Li(1) is bonded to six equivalent Cl(1) atoms to form LiCl6 octahedra that share corners with six equivalent Tm(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-Cl(1) bond lengths are 2.61 Å. Tm(1) is bonded to six equivalent Cl(1) atoms to form TmCl6 octahedra that share corners with six equivalent Li(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Tm(1)-Cl(1) bond lengths are 2.59 Å. Cl(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Li(1), and one Tm(1) atom.

[CIF] data_Cs2LiTmCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.366 _cell_length_b 7.366 _cell_length_c 7.366 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2LiTmCl6 _chemical_formula_sum 'Cs2 Li1 Tm1 Cl6' _cell_volume 282.607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Tm Tm3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.751 0.249 0.249 1.0 Cl Cl5 1 0.249 0.249 0.751 1.0 Cl Cl6 1 0.249 0.751 0.751 1.0 Cl Cl7 1 0.249 0.751 0.249 1.0 Cl Cl8 1 0.751 0.249 0.751 1.0 Cl Cl9 1 0.751 0.751 0.249 1.0 [/CIF]

TiTaN2

P4/mmm

tetragonal

TiTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form TiN6 octahedra that share corners with six equivalent Ti(1)N6 octahedra, edges with four equivalent Ti(1)N6 octahedra, and edges with eight equivalent Ta(1)N6 octahedra. The corner-sharing octahedra are not tilted. Ta(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form TaN6 octahedra that share corners with six equivalent Ta(1)N6 octahedra, edges with four equivalent Ta(1)N6 octahedra, and edges with eight equivalent Ti(1)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Ti(1) and two equivalent Ta(1) atoms to form NTa2Ti4 octahedra that share corners with six equivalent N(1)Ta2Ti4 octahedra, edges with four equivalent N(1)Ta2Ti4 octahedra, and edges with eight equivalent N(2)Ta4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to two equivalent Ti(1) and four equivalent Ta(1) atoms to form NTa4Ti2 octahedra that share corners with six equivalent N(2)Ta4Ti2 octahedra, edges with four equivalent N(2)Ta4Ti2 octahedra, and edges with eight equivalent N(1)Ta2Ti4 octahedra. The corner-sharing octahedra are not tilted.

TiTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form TiN6 octahedra that share corners with six equivalent Ti(1)N6 octahedra, edges with four equivalent Ti(1)N6 octahedra, and edges with eight equivalent Ta(1)N6 octahedra. The corner-sharing octahedra are not tilted. Both Ti(1)-N(2) bond lengths are 2.17 Å. All Ti(1)-N(1) bond lengths are 2.18 Å. Ta(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form TaN6 octahedra that share corners with six equivalent Ta(1)N6 octahedra, edges with four equivalent Ta(1)N6 octahedra, and edges with eight equivalent Ti(1)N6 octahedra. The corner-sharing octahedra are not tilted. Both Ta(1)-N(1) bond lengths are 2.17 Å. All Ta(1)-N(2) bond lengths are 2.18 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Ti(1) and two equivalent Ta(1) atoms to form NTa2Ti4 octahedra that share corners with six equivalent N(1)Ta2Ti4 octahedra, edges with four equivalent N(1)Ta2Ti4 octahedra, and edges with eight equivalent N(2)Ta4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to two equivalent Ti(1) and four equivalent Ta(1) atoms to form NTa4Ti2 octahedra that share corners with six equivalent N(2)Ta4Ti2 octahedra, edges with four equivalent N(2)Ta4Ti2 octahedra, and edges with eight equivalent N(1)Ta2Ti4 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_TaTiN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.077 _cell_length_b 3.077 _cell_length_c 4.334 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiN2 _chemical_formula_sum 'Ta1 Ti1 N2' _cell_volume 41.041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.000 0.000 0.000 1.0 Ti Ti1 1 0.500 0.500 0.500 1.0 N N2 1 0.000 0.000 0.500 1.0 N N3 1 0.500 0.500 0.000 1.0 [/CIF]

Mg2Sr

P-62m

hexagonal

Mg2Sr crystallizes in the hexagonal P-62m space group. Sr(1) is bonded to three equivalent Sr(1), three equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted SrSr3Mg9 cuboctahedra that share corners with nine equivalent Sr(1)Sr3Mg9 cuboctahedra, corners with nine equivalent Mg(2)Sr6Mg6 cuboctahedra, edges with six equivalent Sr(1)Sr3Mg9 cuboctahedra, faces with three equivalent Mg(2)Sr6Mg6 cuboctahedra, and faces with five equivalent Sr(1)Sr3Mg9 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1), two equivalent Mg(1), and two equivalent Mg(2) atoms. In the second Mg site, Mg(2) is bonded to six equivalent Sr(1) and six equivalent Mg(1) atoms to form MgSr6Mg6 cuboctahedra that share corners with eighteen equivalent Sr(1)Sr3Mg9 cuboctahedra, edges with six equivalent Mg(2)Sr6Mg6 cuboctahedra, faces with two equivalent Mg(2)Sr6Mg6 cuboctahedra, and faces with six equivalent Sr(1)Sr3Mg9 cuboctahedra.

Mg2Sr crystallizes in the hexagonal P-62m space group. Sr(1) is bonded to three equivalent Sr(1), three equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted SrSr3Mg9 cuboctahedra that share corners with nine equivalent Sr(1)Sr3Mg9 cuboctahedra, corners with nine equivalent Mg(2)Sr6Mg6 cuboctahedra, edges with six equivalent Sr(1)Sr3Mg9 cuboctahedra, faces with three equivalent Mg(2)Sr6Mg6 cuboctahedra, and faces with five equivalent Sr(1)Sr3Mg9 cuboctahedra. All Sr(1)-Sr(1) bond lengths are 3.66 Å. All Sr(1)-Mg(2) bond lengths are 3.66 Å. All Sr(1)-Mg(1) bond lengths are 3.61 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1), two equivalent Mg(1), and two equivalent Mg(2) atoms. Both Mg(1)-Mg(1) bond lengths are 3.16 Å. Both Mg(1)-Mg(2) bond lengths are 3.35 Å. In the second Mg site, Mg(2) is bonded to six equivalent Sr(1) and six equivalent Mg(1) atoms to form MgSr6Mg6 cuboctahedra that share corners with eighteen equivalent Sr(1)Sr3Mg9 cuboctahedra, edges with six equivalent Mg(2)Sr6Mg6 cuboctahedra, faces with two equivalent Mg(2)Sr6Mg6 cuboctahedra, and faces with six equivalent Sr(1)Sr3Mg9 cuboctahedra.

[CIF] data_SrMg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.347 _cell_length_b 6.347 _cell_length_c 5.607 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMg2 _chemical_formula_sum 'Sr2 Mg4' _cell_volume 195.576 _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 0.667 0.333 0.000 1.0 Sr Sr1 1 0.333 0.667 0.000 1.0 Mg Mg2 1 0.712 0.000 0.500 1.0 Mg Mg3 1 0.288 0.288 0.500 1.0 Mg Mg4 1 0.000 0.712 0.500 1.0 Mg Mg5 1 0.000 0.000 0.000 1.0 [/CIF]

Ba2MgNd4(CuO5)2

Pm

monoclinic

Ba2MgNd4(CuO5)2 crystallizes in the monoclinic Pm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one Mg(1), one Cu(1), two equivalent Cu(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Mg(1) is bonded in a distorted square co-planar geometry to one Ba(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 5-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the third Nd site, Nd(3) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. In the fourth Nd site, Nd(4) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent Ba(1), two equivalent O(3), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), one Nd(3), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Mg(1), one Nd(2), one Nd(4), and one Cu(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), one Nd(1), one Nd(3), and one Cu(2) atom to form a mixture of distorted edge and face-sharing OBa2Nd2Cu square pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), one Mg(1), one Nd(1), one Nd(2), one Nd(4), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(2), one Nd(1), one Nd(2), one Nd(3), and one Nd(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Nd(1), one Nd(3), and one Nd(4) atom.

Ba2MgNd4(CuO5)2 crystallizes in the monoclinic Pm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one Mg(1), one Cu(1), two equivalent Cu(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. The Ba(1)-Mg(1) bond length is 2.93 Å. The Ba(1)-Cu(1) bond length is 2.97 Å. There is one shorter (2.99 Å) and one longer (3.59 Å) Ba(1)-Cu(2) bond length. Both Ba(1)-O(1) bond lengths are 2.83 Å. Both Ba(1)-O(2) bond lengths are 3.34 Å. Both Ba(1)-O(3) bond lengths are 2.68 Å. Both Ba(1)-O(6) bond lengths are 3.03 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Both Ba(2)-O(1) bond lengths are 2.95 Å. Both Ba(2)-O(3) bond lengths are 2.75 Å. Both Ba(2)-O(4) bond lengths are 3.30 Å. Both Ba(2)-O(5) bond lengths are 3.03 Å. Mg(1) is bonded in a distorted square co-planar geometry to one Ba(1), two equivalent O(2), and two equivalent O(4) atoms. Both Mg(1)-O(2) bond lengths are 2.11 Å. Both Mg(1)-O(4) bond lengths are 2.04 Å. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 5-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. The Nd(1)-O(5) bond length is 3.04 Å. The Nd(1)-O(6) bond length is 2.32 Å. Both Nd(1)-O(1) bond lengths are 2.42 Å. Both Nd(1)-O(3) bond lengths are 2.46 Å. Both Nd(1)-O(4) bond lengths are 3.00 Å. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The Nd(2)-O(5) bond length is 2.40 Å. Both Nd(2)-O(1) bond lengths are 2.62 Å. Both Nd(2)-O(2) bond lengths are 2.45 Å. Both Nd(2)-O(4) bond lengths are 2.35 Å. In the third Nd site, Nd(3) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. The Nd(3)-O(5) bond length is 2.39 Å. The Nd(3)-O(6) bond length is 2.48 Å. Both Nd(3)-O(1) bond lengths are 2.53 Å. Both Nd(3)-O(3) bond lengths are 2.30 Å. In the fourth Nd site, Nd(4) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. The Nd(4)-O(5) bond length is 2.45 Å. The Nd(4)-O(6) bond length is 2.34 Å. Both Nd(4)-O(2) bond lengths are 2.37 Å. Both Nd(4)-O(4) bond lengths are 2.68 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent O(1), and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 2.01 Å. Both Cu(1)-O(2) bond lengths are 2.28 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent Ba(1), two equivalent O(3), and two equivalent O(4) atoms. Both Cu(2)-O(3) bond lengths are 2.10 Å. Both Cu(2)-O(4) bond lengths are 2.10 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), one Nd(3), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Mg(1), one Nd(2), one Nd(4), and one Cu(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), one Nd(1), one Nd(3), and one Cu(2) atom to form a mixture of distorted edge and face-sharing OBa2Nd2Cu square pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), one Mg(1), one Nd(1), one Nd(2), one Nd(4), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(2), one Nd(1), one Nd(2), one Nd(3), and one Nd(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Nd(1), one Nd(3), and one Nd(4) atom.

[CIF] data_Ba2Nd4Mg(CuO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.995 _cell_length_b 6.482 _cell_length_c 7.656 _cell_angle_alpha 86.027 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Nd4Mg(CuO5)2 _chemical_formula_sum 'Ba2 Nd4 Mg1 Cu2 O10' _cell_volume 296.814 _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 0.429 0.424 1.0 Ba Ba1 1 0.000 0.011 0.041 1.0 Nd Nd2 1 0.500 0.811 0.352 1.0 Nd Nd3 1 0.500 0.705 0.875 1.0 Nd Nd4 1 0.500 0.318 0.181 1.0 Nd Nd5 1 0.500 0.207 0.696 1.0 Mg Mg6 1 0.000 0.657 0.742 1.0 Cu Cu7 1 0.000 0.506 0.037 1.0 Cu Cu8 1 0.000 0.969 0.497 1.0 O O9 1 0.257 0.638 0.157 1.0 O O10 1 0.237 0.428 0.819 1.0 O O11 1 0.244 0.108 0.329 1.0 O O12 1 0.243 0.870 0.681 1.0 O O13 1 0.743 0.638 0.157 1.0 O O14 1 0.757 0.870 0.681 1.0 O O15 1 0.756 0.108 0.329 1.0 O O16 1 0.763 0.428 0.819 1.0 O O17 1 0.500 0.039 0.992 1.0 O O18 1 0.500 0.470 0.470 1.0 [/CIF]

CsMo3Cl7

P31c

trigonal

CsMo3Cl7 crystallizes in the trigonal P31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to three equivalent Cl(2) and three equivalent Cl(6) atoms. In the second Cs site, Cs(2) is bonded in a 13-coordinate geometry to one Cl(4), three equivalent Cl(1), three equivalent Cl(2), three equivalent Cl(5), and three equivalent Cl(6) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Cl(1), one Cl(2), one Cl(4), and two equivalent Cl(5) atoms to form distorted edge-sharing MoCl5 square pyramids. In the second Mo site, Mo(2) is bonded to one Cl(3), one Cl(5), one Cl(6), and two equivalent Cl(1) atoms to form distorted edge-sharing MoCl5 square pyramids. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(2), and two equivalent Mo(1) atoms. In the second Cl site, Cl(6) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Mo(2) atom. In the third Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(1), and two equivalent Mo(2) atoms. In the fourth Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), and one Mo(1) atom. In the fifth Cl site, Cl(3) is bonded in a 3-coordinate geometry to three equivalent Mo(2) atoms. In the sixth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Cs(2) and three equivalent Mo(1) atoms.

CsMo3Cl7 crystallizes in the trigonal P31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to three equivalent Cl(2) and three equivalent Cl(6) atoms. All Cs(1)-Cl(2) bond lengths are 3.50 Å. All Cs(1)-Cl(6) bond lengths are 3.52 Å. In the second Cs site, Cs(2) is bonded in a 13-coordinate geometry to one Cl(4), three equivalent Cl(1), three equivalent Cl(2), three equivalent Cl(5), and three equivalent Cl(6) atoms. The Cs(2)-Cl(4) bond length is 4.13 Å. All Cs(2)-Cl(1) bond lengths are 3.69 Å. All Cs(2)-Cl(2) bond lengths are 4.00 Å. All Cs(2)-Cl(5) bond lengths are 3.72 Å. All Cs(2)-Cl(6) bond lengths are 3.78 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Cl(1), one Cl(2), one Cl(4), and two equivalent Cl(5) atoms to form distorted edge-sharing MoCl5 square pyramids. The Mo(1)-Cl(1) bond length is 2.51 Å. The Mo(1)-Cl(2) bond length is 2.44 Å. The Mo(1)-Cl(4) bond length is 2.48 Å. There is one shorter (2.49 Å) and one longer (2.50 Å) Mo(1)-Cl(5) bond length. In the second Mo site, Mo(2) is bonded to one Cl(3), one Cl(5), one Cl(6), and two equivalent Cl(1) atoms to form distorted edge-sharing MoCl5 square pyramids. The Mo(2)-Cl(3) bond length is 2.48 Å. The Mo(2)-Cl(5) bond length is 2.51 Å. The Mo(2)-Cl(6) bond length is 2.44 Å. There is one shorter (2.49 Å) and one longer (2.50 Å) Mo(2)-Cl(1) bond length. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(2), and two equivalent Mo(1) atoms. In the second Cl site, Cl(6) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Mo(2) atom. In the third Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(1), and two equivalent Mo(2) atoms. In the fourth Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), and one Mo(1) atom. In the fifth Cl site, Cl(3) is bonded in a 3-coordinate geometry to three equivalent Mo(2) atoms. In the sixth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Cs(2) and three equivalent Mo(1) atoms.

[CIF] data_CsMo3Cl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.902 _cell_length_b 9.902 _cell_length_c 14.589 _cell_angle_alpha 90.002 _cell_angle_beta 90.004 _cell_angle_gamma 119.996 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsMo3Cl7 _chemical_formula_sum 'Cs4 Mo12 Cl28' _cell_volume 1238.777 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 1.000 1.000 0.968 1.0 Cs Cs1 1 1.000 0.000 0.468 1.0 Cs Cs2 1 0.667 0.333 0.704 1.0 Cs Cs3 1 0.333 0.667 0.204 1.0 Mo Mo4 1 0.486 0.668 0.787 1.0 Mo Mo5 1 0.182 0.514 0.787 1.0 Mo Mo6 1 0.818 0.332 0.287 1.0 Mo Mo7 1 0.332 0.818 0.787 1.0 Mo Mo8 1 0.668 0.486 0.287 1.0 Mo Mo9 1 0.514 0.182 0.287 1.0 Mo Mo10 1 0.484 0.820 0.641 1.0 Mo Mo11 1 0.336 0.516 0.641 1.0 Mo Mo12 1 0.664 0.180 0.141 1.0 Mo Mo13 1 0.180 0.664 0.641 1.0 Mo Mo14 1 0.820 0.484 0.141 1.0 Mo Mo15 1 0.516 0.336 0.141 1.0 Cl Cl16 1 0.627 0.674 0.643 1.0 Cl Cl17 1 0.046 0.373 0.643 1.0 Cl Cl18 1 0.954 0.326 0.143 1.0 Cl Cl19 1 0.326 0.954 0.643 1.0 Cl Cl20 1 0.674 0.627 0.143 1.0 Cl Cl21 1 0.373 0.046 0.143 1.0 Cl Cl22 1 0.970 0.311 0.876 1.0 Cl Cl23 1 0.341 0.030 0.876 1.0 Cl Cl24 1 0.659 0.689 0.376 1.0 Cl Cl25 1 0.689 0.659 0.876 1.0 Cl Cl26 1 0.311 0.970 0.376 1.0 Cl Cl27 1 0.030 0.341 0.376 1.0 Cl Cl28 1 0.667 0.333 0.006 1.0 Cl Cl29 1 0.333 0.667 0.506 1.0 Cl Cl30 1 0.667 0.333 0.421 1.0 Cl Cl31 1 0.333 0.667 0.921 1.0 Cl Cl32 1 0.624 0.957 0.785 1.0 Cl Cl33 1 0.333 0.376 0.785 1.0 Cl Cl34 1 0.667 0.043 0.285 1.0 Cl Cl35 1 0.043 0.667 0.785 1.0 Cl Cl36 1 0.957 0.624 0.285 1.0 Cl Cl37 1 0.376 0.334 0.285 1.0 Cl Cl38 1 0.685 0.034 0.552 1.0 Cl Cl39 1 0.350 0.315 0.552 1.0 Cl Cl40 1 0.650 0.965 0.052 1.0 Cl Cl41 1 0.965 0.651 0.552 1.0 Cl Cl42 1 0.034 0.685 0.052 1.0 Cl Cl43 1 0.315 0.349 0.052 1.0 [/CIF]

Li4Ti2Ni5O12

P2_1

monoclinic

Li4Ti2Ni5O12 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(7) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-18°. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth Li site, Li(4) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the third Ni site, Ni(3) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the fifth Ni site, Ni(5) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(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 Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share a cornercorner with one O(9)Li2TiNi3 octahedra, a cornercorner with one O(6)Li3TiNi2 octahedra, a cornercorner with one O(7)Li3TiNi2 octahedra, a cornercorner with one O(3)Li2TiNi2 square pyramid, a cornercorner with one O(11)LiTiNi3 square pyramid, corners with two equivalent O(12)Li2TiNi2 square pyramids, corners with two equivalent O(2)LiTiNi3 square pyramids, an edgeedge with one O(10)Li2TiNi3 octahedra, an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra, an edgeedge with one O(12)Li2TiNi2 square pyramid, and an edgeedge with one O(3)Li2TiNi2 square pyramid. The corner-sharing octahedral tilt angles range from 3-8°. In the second O site, O(2) is bonded to one Li(2), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLiTiNi3 square pyramids that share a cornercorner with one O(10)Li2TiNi3 octahedra, a cornercorner with one O(5)Li2TiNi3 octahedra, a cornercorner with one O(8)Li3TiNi2 octahedra, a cornercorner with one O(12)Li2TiNi2 square pyramid, a cornercorner with one O(4)LiTiNi3 square pyramid, corners with two equivalent O(1)Li2TiNi2 square pyramids, corners with two equivalent O(11)LiTiNi3 square pyramids, an edgeedge with one O(5)Li2TiNi3 octahedra, an edgeedge with one O(7)Li3TiNi2 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra, an edgeedge with one O(11)LiTiNi3 square pyramid, and an edgeedge with one O(4)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 5-9°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Ti(1), one Ni(2), and one Ni(5) atom to form OLi2TiNi2 square pyramids that share a cornercorner with one O(9)Li2TiNi3 octahedra, a cornercorner with one O(6)Li3TiNi2 octahedra, a cornercorner with one O(7)Li3TiNi2 octahedra, a cornercorner with one O(1)Li2TiNi2 square pyramid, a cornercorner with one O(11)LiTiNi3 square pyramid, corners with two equivalent O(12)Li2TiNi2 square pyramids, corners with two equivalent O(4)LiTiNi3 square pyramids, an edgeedge with one O(5)Li2TiNi3 octahedra, an edgeedge with one O(7)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra, an edgeedge with one O(1)Li2TiNi2 square pyramid, and an edgeedge with one O(12)Li2TiNi2 square pyramid. The corner-sharing octahedral tilt angles range from 4-12°. In the fourth O site, O(4) is bonded to one Li(1), one Ti(2), one Ni(1), one Ni(4), and one Ni(5) atom to form OLiTiNi3 square pyramids that share a cornercorner with one O(10)Li2TiNi3 octahedra, a cornercorner with one O(5)Li2TiNi3 octahedra, a cornercorner with one O(8)Li3TiNi2 octahedra, a cornercorner with one O(12)Li2TiNi2 square pyramid, a cornercorner with one O(2)LiTiNi3 square pyramid, corners with two equivalent O(3)Li2TiNi2 square pyramids, corners with two equivalent O(11)LiTiNi3 square pyramids, an edgeedge with one O(10)Li2TiNi3 octahedra, an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra, an edgeedge with one O(11)LiTiNi3 square pyramid, and an edgeedge with one O(2)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Ti(2), one Ni(1), one Ni(4), and one Ni(5) atom to form OLi2TiNi3 octahedra that share a cornercorner with one O(9)Li2TiNi3 octahedra, a cornercorner with one O(6)Li3TiNi2 octahedra, a cornercorner with one O(7)Li3TiNi2 octahedra, a cornercorner with one O(12)Li2TiNi2 square pyramid, a cornercorner with one O(2)LiTiNi3 square pyramid, a cornercorner with one O(4)LiTiNi3 square pyramid, an edgeedge with one O(6)Li3TiNi2 octahedra, an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra, an edgeedge with one O(3)Li2TiNi2 square pyramid, an edgeedge with one O(2)LiTiNi3 square pyramid, edges with two equivalent O(11)LiTiNi3 square pyramids, and edges with two equivalent O(4)LiTiNi3 square pyramids. The corner-sharing octahedral tilt angles range from 4-12°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Ni(2), and one Ni(5) atom to form OLi3TiNi2 octahedra that share a cornercorner with one O(10)Li2TiNi3 octahedra, a cornercorner with one O(5)Li2TiNi3 octahedra, a cornercorner with one O(8)Li3TiNi2 octahedra, a cornercorner with one O(1)Li2TiNi2 square pyramid, a cornercorner with one O(3)Li2TiNi2 square pyramid, a cornercorner with one O(11)LiTiNi3 square pyramid, an edgeedge with one O(5)Li2TiNi3 octahedra, an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra, an edgeedge with one O(1)Li2TiNi2 square pyramid, an edgeedge with one O(4)LiTiNi3 square pyramid, edges with two equivalent O(12)Li2TiNi2 square pyramids, and edges with two equivalent O(3)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi3TiNi2 octahedra that share a cornercorner with one O(10)Li2TiNi3 octahedra, a cornercorner with one O(5)Li2TiNi3 octahedra, a cornercorner with one O(8)Li3TiNi2 octahedra, a cornercorner with one O(1)Li2TiNi2 square pyramid, a cornercorner with one O(3)Li2TiNi2 square pyramid, a cornercorner with one O(11)LiTiNi3 square pyramid, an edgeedge with one O(10)Li2TiNi3 octahedra, an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra, an edgeedge with one O(3)Li2TiNi2 square pyramid, an edgeedge with one O(2)LiTiNi3 square pyramid, edges with two equivalent O(1)Li2TiNi2 square pyramids, and edges with two equivalent O(12)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi3TiNi2 octahedra that share a cornercorner with one O(9)Li2TiNi3 octahedra, a cornercorner with one O(6)Li3TiNi2 octahedra, a cornercorner with one O(7)Li3TiNi2 octahedra, a cornercorner with one O(12)Li2TiNi2 square pyramid, a cornercorner with one O(2)LiTiNi3 square pyramid, a cornercorner with one O(4)LiTiNi3 square pyramid, an edgeedge with one O(10)Li2TiNi3 octahedra, an edgeedge with one O(5)Li2TiNi3 octahedra, an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra, an edgeedge with one O(12)Li2TiNi2 square pyramid, edges with two equivalent O(1)Li2TiNi2 square pyramids, and edges with two equivalent O(3)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 2-8°. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share a cornercorner with one O(10)Li2TiNi3 octahedra, a cornercorner with one O(5)Li2TiNi3 octahedra, a cornercorner with one O(8)Li3TiNi2 octahedra, a cornercorner with one O(1)Li2TiNi2 square pyramid, a cornercorner with one O(3)Li2TiNi2 square pyramid, a cornercorner with one O(11)LiTiNi3 square pyramid, an edgeedge with one O(6)Li3TiNi2 octahedra, an edgeedge with one O(7)Li3TiNi2 octahedra, an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra, an edgeedge with one O(11)LiTiNi3 square pyramid, edges with two equivalent O(2)LiTiNi3 square pyramids, and edges with two equivalent O(4)LiTiNi3 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share a cornercorner with one O(9)Li2TiNi3 octahedra, a cornercorner with one O(6)Li3TiNi2 octahedra, a cornercorner with one O(7)Li3TiNi2 octahedra, a cornercorner with one O(12)Li2TiNi2 square pyramid, a cornercorner with one O(2)LiTiNi3 square pyramid, a cornercorner with one O(4)LiTiNi3 square pyramid, an edgeedge with one O(7)Li3TiNi2 octahedra, an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra, an edgeedge with one O(1)Li2TiNi2 square pyramid, an edgeedge with one O(4)LiTiNi3 square pyramid, edges with two equivalent O(11)LiTiNi3 square pyramids, and edges with two equivalent O(2)LiTiNi3 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eleventh O site, O(11) is bonded to one Li(2), one Ti(2), one Ni(1), one Ni(4), and one Ni(5) atom to form OLiTiNi3 square pyramids that share a cornercorner with one O(9)Li2TiNi3 octahedra, a cornercorner with one O(6)Li3TiNi2 octahedra, a cornercorner with one O(7)Li3TiNi2 octahedra, a cornercorner with one O(1)Li2TiNi2 square pyramid, a cornercorner with one O(3)Li2TiNi2 square pyramid, corners with two equivalent O(2)LiTiNi3 square pyramids, corners with two equivalent O(4)LiTiNi3 square pyramids, an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra, an edgeedge with one O(12)Li2TiNi2 square pyramid, an edgeedge with one O(2)LiTiNi3 square pyramid, and an edgeedge with one O(4)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 5-11°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Ti(1), one Ni(2), and one Ni(5) atom to form OLi2TiNi2 square pyramids that share a cornercorner with one O(10)Li2TiNi3 octahedra, a cornercorner with one O(5)Li2TiNi3 octahedra, a cornercorner with one O(8)Li3TiNi2 octahedra, a cornercorner with one O(2)LiTiNi3 square pyramid, a cornercorner with one O(4)LiTiNi3 square pyramid, corners with two equivalent O(1)Li2TiNi2 square pyramids, corners with two equivalent O(3)Li2TiNi2 square pyramids, an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra, an edgeedge with one O(1)Li2TiNi2 square pyramid, an edgeedge with one O(3)Li2TiNi2 square pyramid, and an edgeedge with one O(11)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 1-7°.

Li4Ti2Ni5O12 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The Li(1)-O(3) bond length is 2.06 Å. The Li(1)-O(4) bond length is 2.22 Å. The Li(1)-O(5) bond length is 2.12 Å. The Li(1)-O(6) bond length is 2.08 Å. The Li(1)-O(8) bond length is 2.07 Å. The Li(1)-O(9) bond length is 2.25 Å. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(7) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-18°. The Li(2)-O(1) bond length is 2.12 Å. The Li(2)-O(10) bond length is 2.48 Å. The Li(2)-O(11) bond length is 2.15 Å. The Li(2)-O(12) bond length is 2.06 Å. The Li(2)-O(2) bond length is 2.07 Å. The Li(2)-O(7) bond length is 2.05 Å. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Li(3)-O(1) bond length is 2.11 Å. The Li(3)-O(12) bond length is 2.01 Å. The Li(3)-O(3) bond length is 2.14 Å. The Li(3)-O(6) bond length is 2.18 Å. The Li(3)-O(7) bond length is 2.23 Å. The Li(3)-O(8) bond length is 2.01 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. The Li(4)-O(10) bond length is 2.20 Å. The Li(4)-O(5) bond length is 2.20 Å. The Li(4)-O(6) bond length is 2.15 Å. The Li(4)-O(7) bond length is 2.10 Å. The Li(4)-O(8) bond length is 2.01 Å. The Li(4)-O(9) bond length is 2.16 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. The Ti(1)-O(1) bond length is 2.03 Å. The Ti(1)-O(12) bond length is 1.94 Å. The Ti(1)-O(3) bond length is 2.02 Å. The Ti(1)-O(6) bond length is 2.08 Å. The Ti(1)-O(7) bond length is 1.94 Å. The Ti(1)-O(8) bond length is 1.94 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. The Ti(2)-O(10) bond length is 2.15 Å. The Ti(2)-O(11) bond length is 2.01 Å. The Ti(2)-O(2) bond length is 1.97 Å. The Ti(2)-O(4) bond length is 1.86 Å. The Ti(2)-O(5) bond length is 1.93 Å. The Ti(2)-O(9) bond length is 2.05 Å. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. The Ni(1)-O(10) bond length is 2.07 Å. The Ni(1)-O(11) bond length is 2.09 Å. The Ni(1)-O(2) bond length is 2.06 Å. The Ni(1)-O(4) bond length is 2.10 Å. The Ni(1)-O(5) bond length is 2.05 Å. The Ni(1)-O(9) bond length is 2.12 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Ni(2)-O(1) bond length is 1.91 Å. The Ni(2)-O(12) bond length is 2.00 Å. The Ni(2)-O(3) bond length is 1.91 Å. The Ni(2)-O(6) bond length is 1.95 Å. The Ni(2)-O(7) bond length is 2.12 Å. The Ni(2)-O(8) bond length is 2.14 Å. In the third Ni site, Ni(3) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. The Ni(3)-O(1) bond length is 2.03 Å. The Ni(3)-O(10) bond length is 2.13 Å. The Ni(3)-O(2) bond length is 2.21 Å. The Ni(3)-O(7) bond length is 2.04 Å. The Ni(3)-O(8) bond length is 2.08 Å. The Ni(3)-O(9) bond length is 2.15 Å. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. The Ni(4)-O(10) bond length is 1.93 Å. The Ni(4)-O(11) bond length is 1.90 Å. The Ni(4)-O(2) bond length is 1.99 Å. The Ni(4)-O(4) bond length is 2.13 Å. The Ni(4)-O(5) bond length is 2.15 Å. The Ni(4)-O(9) bond length is 1.94 Å. In the fifth Ni site, Ni(5) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(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 Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. The Ni(5)-O(11) bond length is 2.12 Å. The Ni(5)-O(12) bond length is 2.10 Å. The Ni(5)-O(3) bond length is 2.07 Å. The Ni(5)-O(4) bond length is 2.12 Å. The Ni(5)-O(5) bond length is 2.14 Å. The Ni(5)-O(6) bond length is 2.04 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share a cornercorner with one O(9)Li2TiNi3 octahedra, a cornercorner with one O(6)Li3TiNi2 octahedra, a cornercorner with one O(7)Li3TiNi2 octahedra, a cornercorner with one O(3)Li2TiNi2 square pyramid, a cornercorner with one O(11)LiTiNi3 square pyramid, corners with two equivalent O(12)Li2TiNi2 square pyramids, corners with two equivalent O(2)LiTiNi3 square pyramids, an edgeedge with one O(10)Li2TiNi3 octahedra, an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra, an edgeedge with one O(12)Li2TiNi2 square pyramid, and an edgeedge with one O(3)Li2TiNi2 square pyramid. The corner-sharing octahedral tilt angles range from 3-8°. In the second O site, O(2) is bonded to one Li(2), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLiTiNi3 square pyramids that share a cornercorner with one O(10)Li2TiNi3 octahedra, a cornercorner with one O(5)Li2TiNi3 octahedra, a cornercorner with one O(8)Li3TiNi2 octahedra, a cornercorner with one O(12)Li2TiNi2 square pyramid, a cornercorner with one O(4)LiTiNi3 square pyramid, corners with two equivalent O(1)Li2TiNi2 square pyramids, corners with two equivalent O(11)LiTiNi3 square pyramids, an edgeedge with one O(5)Li2TiNi3 octahedra, an edgeedge with one O(7)Li3TiNi2 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra, an edgeedge with one O(11)LiTiNi3 square pyramid, and an edgeedge with one O(4)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 5-9°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Ti(1), one Ni(2), and one Ni(5) atom to form OLi2TiNi2 square pyramids that share a cornercorner with one O(9)Li2TiNi3 octahedra, a cornercorner with one O(6)Li3TiNi2 octahedra, a cornercorner with one O(7)Li3TiNi2 octahedra, a cornercorner with one O(1)Li2TiNi2 square pyramid, a cornercorner with one O(11)LiTiNi3 square pyramid, corners with two equivalent O(12)Li2TiNi2 square pyramids, corners with two equivalent O(4)LiTiNi3 square pyramids, an edgeedge with one O(5)Li2TiNi3 octahedra, an edgeedge with one O(7)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra, an edgeedge with one O(1)Li2TiNi2 square pyramid, and an edgeedge with one O(12)Li2TiNi2 square pyramid. The corner-sharing octahedral tilt angles range from 4-12°. In the fourth O site, O(4) is bonded to one Li(1), one Ti(2), one Ni(1), one Ni(4), and one Ni(5) atom to form OLiTiNi3 square pyramids that share a cornercorner with one O(10)Li2TiNi3 octahedra, a cornercorner with one O(5)Li2TiNi3 octahedra, a cornercorner with one O(8)Li3TiNi2 octahedra, a cornercorner with one O(12)Li2TiNi2 square pyramid, a cornercorner with one O(2)LiTiNi3 square pyramid, corners with two equivalent O(3)Li2TiNi2 square pyramids, corners with two equivalent O(11)LiTiNi3 square pyramids, an edgeedge with one O(10)Li2TiNi3 octahedra, an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra, an edgeedge with one O(11)LiTiNi3 square pyramid, and an edgeedge with one O(2)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Ti(2), one Ni(1), one Ni(4), and one Ni(5) atom to form OLi2TiNi3 octahedra that share a cornercorner with one O(9)Li2TiNi3 octahedra, a cornercorner with one O(6)Li3TiNi2 octahedra, a cornercorner with one O(7)Li3TiNi2 octahedra, a cornercorner with one O(12)Li2TiNi2 square pyramid, a cornercorner with one O(2)LiTiNi3 square pyramid, a cornercorner with one O(4)LiTiNi3 square pyramid, an edgeedge with one O(6)Li3TiNi2 octahedra, an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra, an edgeedge with one O(3)Li2TiNi2 square pyramid, an edgeedge with one O(2)LiTiNi3 square pyramid, edges with two equivalent O(11)LiTiNi3 square pyramids, and edges with two equivalent O(4)LiTiNi3 square pyramids. The corner-sharing octahedral tilt angles range from 4-12°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Ni(2), and one Ni(5) atom to form OLi3TiNi2 octahedra that share a cornercorner with one O(10)Li2TiNi3 octahedra, a cornercorner with one O(5)Li2TiNi3 octahedra, a cornercorner with one O(8)Li3TiNi2 octahedra, a cornercorner with one O(1)Li2TiNi2 square pyramid, a cornercorner with one O(3)Li2TiNi2 square pyramid, a cornercorner with one O(11)LiTiNi3 square pyramid, an edgeedge with one O(5)Li2TiNi3 octahedra, an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra, an edgeedge with one O(1)Li2TiNi2 square pyramid, an edgeedge with one O(4)LiTiNi3 square pyramid, edges with two equivalent O(12)Li2TiNi2 square pyramids, and edges with two equivalent O(3)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi3TiNi2 octahedra that share a cornercorner with one O(10)Li2TiNi3 octahedra, a cornercorner with one O(5)Li2TiNi3 octahedra, a cornercorner with one O(8)Li3TiNi2 octahedra, a cornercorner with one O(1)Li2TiNi2 square pyramid, a cornercorner with one O(3)Li2TiNi2 square pyramid, a cornercorner with one O(11)LiTiNi3 square pyramid, an edgeedge with one O(10)Li2TiNi3 octahedra, an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(8)Li3TiNi2 octahedra, an edgeedge with one O(3)Li2TiNi2 square pyramid, an edgeedge with one O(2)LiTiNi3 square pyramid, edges with two equivalent O(1)Li2TiNi2 square pyramids, and edges with two equivalent O(12)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi3TiNi2 octahedra that share a cornercorner with one O(9)Li2TiNi3 octahedra, a cornercorner with one O(6)Li3TiNi2 octahedra, a cornercorner with one O(7)Li3TiNi2 octahedra, a cornercorner with one O(12)Li2TiNi2 square pyramid, a cornercorner with one O(2)LiTiNi3 square pyramid, a cornercorner with one O(4)LiTiNi3 square pyramid, an edgeedge with one O(10)Li2TiNi3 octahedra, an edgeedge with one O(5)Li2TiNi3 octahedra, an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra, an edgeedge with one O(12)Li2TiNi2 square pyramid, edges with two equivalent O(1)Li2TiNi2 square pyramids, and edges with two equivalent O(3)Li2TiNi2 square pyramids. The corner-sharing octahedral tilt angles range from 2-8°. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share a cornercorner with one O(10)Li2TiNi3 octahedra, a cornercorner with one O(5)Li2TiNi3 octahedra, a cornercorner with one O(8)Li3TiNi2 octahedra, a cornercorner with one O(1)Li2TiNi2 square pyramid, a cornercorner with one O(3)Li2TiNi2 square pyramid, a cornercorner with one O(11)LiTiNi3 square pyramid, an edgeedge with one O(6)Li3TiNi2 octahedra, an edgeedge with one O(7)Li3TiNi2 octahedra, an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra, an edgeedge with one O(11)LiTiNi3 square pyramid, edges with two equivalent O(2)LiTiNi3 square pyramids, and edges with two equivalent O(4)LiTiNi3 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Ti(2), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi2TiNi3 octahedra that share a cornercorner with one O(9)Li2TiNi3 octahedra, a cornercorner with one O(6)Li3TiNi2 octahedra, a cornercorner with one O(7)Li3TiNi2 octahedra, a cornercorner with one O(12)Li2TiNi2 square pyramid, a cornercorner with one O(2)LiTiNi3 square pyramid, a cornercorner with one O(4)LiTiNi3 square pyramid, an edgeedge with one O(7)Li3TiNi2 octahedra, an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra, edges with two equivalent O(9)Li2TiNi3 octahedra, an edgeedge with one O(1)Li2TiNi2 square pyramid, an edgeedge with one O(4)LiTiNi3 square pyramid, edges with two equivalent O(11)LiTiNi3 square pyramids, and edges with two equivalent O(2)LiTiNi3 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eleventh O site, O(11) is bonded to one Li(2), one Ti(2), one Ni(1), one Ni(4), and one Ni(5) atom to form OLiTiNi3 square pyramids that share a cornercorner with one O(9)Li2TiNi3 octahedra, a cornercorner with one O(6)Li3TiNi2 octahedra, a cornercorner with one O(7)Li3TiNi2 octahedra, a cornercorner with one O(1)Li2TiNi2 square pyramid, a cornercorner with one O(3)Li2TiNi2 square pyramid, corners with two equivalent O(2)LiTiNi3 square pyramids, corners with two equivalent O(4)LiTiNi3 square pyramids, an edgeedge with one O(9)Li2TiNi3 octahedra, edges with two equivalent O(10)Li2TiNi3 octahedra, edges with two equivalent O(5)Li2TiNi3 octahedra, an edgeedge with one O(12)Li2TiNi2 square pyramid, an edgeedge with one O(2)LiTiNi3 square pyramid, and an edgeedge with one O(4)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 5-11°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Ti(1), one Ni(2), and one Ni(5) atom to form OLi2TiNi2 square pyramids that share a cornercorner with one O(10)Li2TiNi3 octahedra, a cornercorner with one O(5)Li2TiNi3 octahedra, a cornercorner with one O(8)Li3TiNi2 octahedra, a cornercorner with one O(2)LiTiNi3 square pyramid, a cornercorner with one O(4)LiTiNi3 square pyramid, corners with two equivalent O(1)Li2TiNi2 square pyramids, corners with two equivalent O(3)Li2TiNi2 square pyramids, an edgeedge with one O(8)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra, edges with two equivalent O(7)Li3TiNi2 octahedra, an edgeedge with one O(1)Li2TiNi2 square pyramid, an edgeedge with one O(3)Li2TiNi2 square pyramid, and an edgeedge with one O(11)LiTiNi3 square pyramid. The corner-sharing octahedral tilt angles range from 1-7°.

[CIF] data_Li4Ti2Ni5O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.935 _cell_length_b 5.008 _cell_length_c 9.847 _cell_angle_alpha 78.645 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Ti2Ni5O12 _chemical_formula_sum 'Li8 Ti4 Ni10 O24' _cell_volume 431.969 _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 0.926 0.004 0.737 1.0 Li Li1 1 0.932 0.502 0.261 1.0 Li Li2 1 0.581 0.757 0.502 1.0 Li Li3 1 0.426 0.996 0.263 1.0 Li Li4 1 0.578 0.497 0.255 1.0 Li Li5 1 0.432 0.498 0.739 1.0 Li Li6 1 0.081 0.243 0.498 1.0 Li Li7 1 0.078 0.503 0.745 1.0 Ti Ti8 1 0.741 0.255 0.496 1.0 Ti Ti9 1 0.751 0.768 0.984 1.0 Ti Ti10 1 0.251 0.232 0.016 1.0 Ti Ti11 1 0.241 0.745 0.504 1.0 Ni Ni12 1 0.917 0.249 0.004 1.0 Ni Ni13 1 0.919 0.752 0.498 1.0 Ni Ni14 1 0.754 0.990 0.255 1.0 Ni Ni15 1 0.581 0.247 1.000 1.0 Ni Ni16 1 0.744 0.504 0.742 1.0 Ni Ni17 1 0.419 0.248 0.502 1.0 Ni Ni18 1 0.417 0.751 0.996 1.0 Ni Ni19 1 0.254 0.010 0.745 1.0 Ni Ni20 1 0.244 0.496 0.258 1.0 Ni Ni21 1 0.081 0.753 0.000 1.0 O O22 1 0.903 0.110 0.386 1.0 O O23 1 0.909 0.850 0.109 1.0 O O24 1 0.770 0.876 0.610 1.0 O O25 1 0.754 0.119 0.878 1.0 O O26 1 0.905 0.627 0.878 1.0 O O27 1 0.904 0.392 0.616 1.0 O O28 1 0.756 0.607 0.373 1.0 O O29 1 0.594 0.127 0.379 1.0 O O30 1 0.593 0.883 0.112 1.0 O O31 1 0.736 0.365 0.110 1.0 O O32 1 0.588 0.600 0.887 1.0 O O33 1 0.587 0.372 0.610 1.0 O O34 1 0.409 0.150 0.891 1.0 O O35 1 0.403 0.890 0.614 1.0 O O36 1 0.270 0.124 0.390 1.0 O O37 1 0.404 0.608 0.384 1.0 O O38 1 0.254 0.881 0.122 1.0 O O39 1 0.405 0.373 0.122 1.0 O O40 1 0.093 0.117 0.888 1.0 O O41 1 0.256 0.393 0.627 1.0 O O42 1 0.236 0.635 0.890 1.0 O O43 1 0.094 0.873 0.621 1.0 O O44 1 0.087 0.628 0.390 1.0 O O45 1 0.088 0.400 0.113 1.0 [/CIF]

Mg6CrBiO8

P4/mmm

tetragonal

Mg6CrBiO8 is Caswellsilverite-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 Cr(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 Bi(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 Cr(1)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Cr(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. Bi(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form BiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Bi(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 Cr(1), and one Bi(1) atom to form OMg4CrBi octahedra that share corners with six equivalent O(1)Mg4CrBi octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(3)Mg4Cr2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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)Mg4Bi2 octahedra, edges with four equivalent O(3)Mg4Cr2 octahedra, and edges with four equivalent O(1)Mg4CrBi octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Cr(1) atoms to form OMg4Cr2 octahedra that share corners with two equivalent O(4)Mg4Bi2 octahedra, corners with four equivalent O(3)Mg4Cr2 octahedra, edges with four equivalent O(3)Mg4Cr2 octahedra, edges with four equivalent O(1)Mg4CrBi 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 Bi(1) atoms to form OMg4Bi2 octahedra that share corners with two equivalent O(3)Mg4Cr2 octahedra, corners with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(1)Mg4CrBi octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.

Mg6CrBiO8 is Caswellsilverite-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 Cr(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 2.21 Å. All Mg(1)-O(3) bond lengths are 2.28 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 Bi(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 2.25 Å. All Mg(2)-O(4) bond lengths are 2.28 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 Cr(1)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. The Mg(3)-O(3) bond length is 2.08 Å. The Mg(3)-O(4) bond length is 2.38 Å. Both Mg(3)-O(1) bond lengths are 2.28 Å. Both Mg(3)-O(2) bond lengths are 2.28 Å. Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Cr(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 Cr(1)-O(1) bond lengths are 2.04 Å. All Cr(1)-O(3) bond lengths are 2.28 Å. Bi(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form BiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Bi(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 Bi(1)-O(1) bond lengths are 2.42 Å. All Bi(1)-O(4) bond lengths are 2.28 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Cr(1), and one Bi(1) atom to form OMg4CrBi octahedra that share corners with six equivalent O(1)Mg4CrBi octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(3)Mg4Cr2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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)Mg4Bi2 octahedra, edges with four equivalent O(3)Mg4Cr2 octahedra, and edges with four equivalent O(1)Mg4CrBi octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Cr(1) atoms to form OMg4Cr2 octahedra that share corners with two equivalent O(4)Mg4Bi2 octahedra, corners with four equivalent O(3)Mg4Cr2 octahedra, edges with four equivalent O(3)Mg4Cr2 octahedra, edges with four equivalent O(1)Mg4CrBi 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 Bi(1) atoms to form OMg4Bi2 octahedra that share corners with two equivalent O(3)Mg4Cr2 octahedra, corners with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(1)Mg4CrBi octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Mg6CrBiO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.919 _cell_length_b 4.551 _cell_length_c 4.551 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6CrBiO8 _chemical_formula_sum 'Mg6 Cr1 Bi1 O8' _cell_volume 184.692 _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 0.233 0.000 0.500 1.0 Mg Mg3 1 0.767 0.000 0.500 1.0 Mg Mg4 1 0.233 0.500 0.000 1.0 Mg Mg5 1 0.767 0.500 0.000 1.0 Cr Cr6 1 0.000 0.000 0.000 1.0 Bi Bi7 1 0.500 0.000 0.000 1.0 O O8 1 0.228 0.000 0.000 1.0 O O9 1 0.772 0.000 0.000 1.0 O O10 1 0.248 0.500 0.500 1.0 O O11 1 0.752 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]

IrP2

P2_1/c

monoclinic

IrP2 crystallizes in the monoclinic P2_1/c space group. Ir(1) is bonded to three equivalent P(1) and three equivalent P(2) atoms to form distorted IrP6 octahedra that share corners with eight equivalent Ir(1)P6 octahedra, corners with three equivalent P(1)PIr3 tetrahedra, corners with three equivalent P(2)PIr3 tetrahedra, and edges with two equivalent Ir(1)P6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are two inequivalent P sites. In the first P site, P(1) is bonded to three equivalent Ir(1) and one P(2) atom to form PPIr3 tetrahedra that share corners with three equivalent Ir(1)P6 octahedra, corners with four equivalent P(1)PIr3 tetrahedra, corners with nine equivalent P(2)PIr3 tetrahedra, and an edgeedge with one P(1)PIr3 tetrahedra. The corner-sharing octahedral tilt angles range from 67-71°. In the second P site, P(2) is bonded to three equivalent Ir(1) and one P(1) atom to form PPIr3 tetrahedra that share corners with three equivalent Ir(1)P6 octahedra, corners with four equivalent P(2)PIr3 tetrahedra, corners with nine equivalent P(1)PIr3 tetrahedra, and an edgeedge with one P(2)PIr3 tetrahedra. The corner-sharing octahedral tilt angles range from 72-77°.

IrP2 crystallizes in the monoclinic P2_1/c space group. Ir(1) is bonded to three equivalent P(1) and three equivalent P(2) atoms to form distorted IrP6 octahedra that share corners with eight equivalent Ir(1)P6 octahedra, corners with three equivalent P(1)PIr3 tetrahedra, corners with three equivalent P(2)PIr3 tetrahedra, and edges with two equivalent Ir(1)P6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are two shorter (2.41 Å) and one longer (2.42 Å) Ir(1)-P(1) bond length. There are a spread of Ir(1)-P(2) bond distances ranging from 2.33-2.35 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to three equivalent Ir(1) and one P(2) atom to form PPIr3 tetrahedra that share corners with three equivalent Ir(1)P6 octahedra, corners with four equivalent P(1)PIr3 tetrahedra, corners with nine equivalent P(2)PIr3 tetrahedra, and an edgeedge with one P(1)PIr3 tetrahedra. The corner-sharing octahedral tilt angles range from 67-71°. The P(1)-P(2) bond length is 2.22 Å. In the second P site, P(2) is bonded to three equivalent Ir(1) and one P(1) atom to form PPIr3 tetrahedra that share corners with three equivalent Ir(1)P6 octahedra, corners with four equivalent P(2)PIr3 tetrahedra, corners with nine equivalent P(1)PIr3 tetrahedra, and an edgeedge with one P(2)PIr3 tetrahedra. The corner-sharing octahedral tilt angles range from 72-77°.

[CIF] data_P2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.772 _cell_length_b 5.807 _cell_length_c 5.872 _cell_angle_alpha 90.000 _cell_angle_beta 111.251 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2Ir _chemical_formula_sum 'P8 Ir4' _cell_volume 183.451 _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 P P0 1 0.158 0.882 0.870 1.0 P P1 1 0.842 0.382 0.630 1.0 P P2 1 0.842 0.118 0.130 1.0 P P3 1 0.158 0.618 0.370 1.0 P P4 1 0.334 0.377 0.189 1.0 P P5 1 0.666 0.877 0.311 1.0 P P6 1 0.666 0.623 0.811 1.0 P P7 1 0.334 0.123 0.689 1.0 Ir Ir8 1 0.272 0.499 0.792 1.0 Ir Ir9 1 0.728 0.999 0.708 1.0 Ir Ir10 1 0.728 0.501 0.208 1.0 Ir Ir11 1 0.272 0.001 0.292 1.0 [/CIF]

BSbO3

Pm-3m

cubic

BSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. B(1) is bonded to six equivalent O(1) atoms to form BO6 octahedra that share corners with six equivalent B(1)O6 octahedra and faces with eight equivalent Sb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to twelve equivalent O(1) atoms to form SbO12 cuboctahedra that share corners with twelve equivalent Sb(1)O12 cuboctahedra, faces with six equivalent Sb(1)O12 cuboctahedra, and faces with eight equivalent B(1)O6 octahedra. O(1) is bonded in a distorted linear geometry to two equivalent B(1) and four equivalent Sb(1) atoms.

BSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. B(1) is bonded to six equivalent O(1) atoms to form BO6 octahedra that share corners with six equivalent B(1)O6 octahedra and faces with eight equivalent Sb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All B(1)-O(1) bond lengths are 1.76 Å. Sb(1) is bonded to twelve equivalent O(1) atoms to form SbO12 cuboctahedra that share corners with twelve equivalent Sb(1)O12 cuboctahedra, faces with six equivalent Sb(1)O12 cuboctahedra, and faces with eight equivalent B(1)O6 octahedra. All Sb(1)-O(1) bond lengths are 2.49 Å. O(1) is bonded in a distorted linear geometry to two equivalent B(1) and four equivalent Sb(1) atoms.

[CIF] data_BSbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.521 _cell_length_b 3.521 _cell_length_c 3.521 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BSbO3 _chemical_formula_sum 'B1 Sb1 O3' _cell_volume 43.640 _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 B B0 1 0.500 0.500 0.500 1.0 Sb Sb1 1 0.000 0.000 0.000 1.0 O O2 1 0.500 0.500 0.000 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.000 0.500 0.500 1.0 [/CIF]

Cs2MoCl6

Fm-3m

cubic

Cs2MoCl6 crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with four equivalent Mo(1)Cl6 octahedra. Mo(1) is bonded to six equivalent Cl(1) atoms to form MoCl6 octahedra that share faces with eight equivalent Cs(1)Cl12 cuboctahedra. Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Mo(1) atom.

Cs2MoCl6 crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with four equivalent Mo(1)Cl6 octahedra. All Cs(1)-Cl(1) bond lengths are 3.66 Å. Mo(1) is bonded to six equivalent Cl(1) atoms to form MoCl6 octahedra that share faces with eight equivalent Cs(1)Cl12 cuboctahedra. All Mo(1)-Cl(1) bond lengths are 2.39 Å. Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Mo(1) atom.

[CIF] data_Cs2MoCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.318 _cell_length_b 7.318 _cell_length_c 7.318 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2MoCl6 _chemical_formula_sum 'Cs2 Mo1 Cl6' _cell_volume 277.152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.250 0.250 0.250 1.0 Cs Cs1 1 0.750 0.750 0.750 1.0 Mo Mo2 1 0.000 0.000 0.000 1.0 Cl Cl3 1 0.769 0.231 0.769 1.0 Cl Cl4 1 0.231 0.769 0.769 1.0 Cl Cl5 1 0.769 0.769 0.231 1.0 Cl Cl6 1 0.231 0.769 0.231 1.0 Cl Cl7 1 0.769 0.231 0.231 1.0 Cl Cl8 1 0.231 0.231 0.769 1.0 [/CIF]

YPdGa2

Cmcm

orthorhombic

YPdGa2 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 15-coordinate geometry to five equivalent Pd(1) and ten equivalent Ga(1) atoms. Pd(1) is bonded in a 9-coordinate geometry to five equivalent Y(1) and six equivalent Ga(1) atoms. Ga(1) is bonded in a 10-coordinate geometry to five equivalent Y(1), three equivalent Pd(1), and two equivalent Ga(1) atoms.

YPdGa2 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 15-coordinate geometry to five equivalent Pd(1) and ten equivalent Ga(1) atoms. There are a spread of Y(1)-Pd(1) bond distances ranging from 2.93-3.47 Å. There are a spread of Y(1)-Ga(1) bond distances ranging from 3.00-3.36 Å. Pd(1) is bonded in a 9-coordinate geometry to five equivalent Y(1) and six equivalent Ga(1) atoms. There are two shorter (2.65 Å) and four longer (2.66 Å) Pd(1)-Ga(1) bond lengths. Ga(1) is bonded in a 10-coordinate geometry to five equivalent Y(1), three equivalent Pd(1), and two equivalent Ga(1) atoms. There is one shorter (2.56 Å) and one longer (2.68 Å) Ga(1)-Ga(1) bond length.

[CIF] data_YGa2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.521 _cell_length_b 5.521 _cell_length_c 6.561 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 132.913 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGa2Pd _chemical_formula_sum 'Y2 Ga4 Pd2' _cell_volume 146.488 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.588 0.412 0.250 1.0 Y Y1 1 0.412 0.588 0.750 1.0 Ga Ga2 1 0.873 0.127 0.445 1.0 Ga Ga3 1 0.127 0.873 0.555 1.0 Ga Ga4 1 0.873 0.127 0.055 1.0 Ga Ga5 1 0.127 0.873 0.945 1.0 Pd Pd6 1 0.299 0.701 0.250 1.0 Pd Pd7 1 0.701 0.299 0.750 1.0 [/CIF]

Fe3(O2F)2

P1

triclinic

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), one O(5), one O(6), one O(7), one F(1), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, an edgeedge with one Fe(3)O4F2 octahedra, and an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(7), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(6)O4F2 octahedra, an edgeedge with one Fe(1)O4F2 octahedra, and an edgeedge with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(5), one O(6), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with four equivalent Fe(5)O3F3 octahedra, an edgeedge with one Fe(1)O4F2 octahedra, and an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-57°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(4), one O(6), one O(8), one F(1), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with four equivalent Fe(1)O4F2 octahedra, an edgeedge with one Fe(5)O3F3 octahedra, and an edgeedge with one Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(5), one F(2), one F(3), and one F(4) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with four equivalent Fe(3)O4F2 octahedra, an edgeedge with one Fe(4)O4F2 octahedra, and an edgeedge with one Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the sixth Fe site, Fe(6) is bonded to one O(2), one O(3), one O(7), one O(8), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O5F octahedra, an edgeedge with one Fe(5)O3F3 octahedra, and an edgeedge with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom.

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), one O(5), one O(6), one O(7), one F(1), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, an edgeedge with one Fe(3)O4F2 octahedra, and an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 42-54°. The Fe(1)-O(4) bond length is 1.95 Å. The Fe(1)-O(5) bond length is 1.93 Å. The Fe(1)-O(6) bond length is 1.94 Å. The Fe(1)-O(7) bond length is 1.92 Å. The Fe(1)-F(1) bond length is 2.07 Å. The Fe(1)-F(4) bond length is 2.07 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(7), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(6)O4F2 octahedra, an edgeedge with one Fe(1)O4F2 octahedra, and an edgeedge with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Fe(2)-O(2) bond length is 2.09 Å. The Fe(2)-O(3) bond length is 1.97 Å. The Fe(2)-O(4) bond length is 1.95 Å. The Fe(2)-O(7) bond length is 2.00 Å. The Fe(2)-O(8) bond length is 2.10 Å. The Fe(2)-F(2) bond length is 2.12 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(5), one O(6), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with four equivalent Fe(5)O3F3 octahedra, an edgeedge with one Fe(1)O4F2 octahedra, and an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-57°. The Fe(3)-O(1) bond length is 1.96 Å. The Fe(3)-O(3) bond length is 1.98 Å. The Fe(3)-O(5) bond length is 1.94 Å. The Fe(3)-O(6) bond length is 2.02 Å. The Fe(3)-F(2) bond length is 2.09 Å. The Fe(3)-F(3) bond length is 2.20 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(4), one O(6), one O(8), one F(1), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with four equivalent Fe(1)O4F2 octahedra, an edgeedge with one Fe(5)O3F3 octahedra, and an edgeedge with one Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. The Fe(4)-O(1) bond length is 1.97 Å. The Fe(4)-O(4) bond length is 1.98 Å. The Fe(4)-O(6) bond length is 1.96 Å. The Fe(4)-O(8) bond length is 1.94 Å. The Fe(4)-F(1) bond length is 2.06 Å. The Fe(4)-F(4) bond length is 2.05 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(5), one F(2), one F(3), and one F(4) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with four equivalent Fe(3)O4F2 octahedra, an edgeedge with one Fe(4)O4F2 octahedra, and an edgeedge with one Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The Fe(5)-O(1) bond length is 1.93 Å. The Fe(5)-O(2) bond length is 1.90 Å. The Fe(5)-O(5) bond length is 1.93 Å. The Fe(5)-F(2) bond length is 2.07 Å. The Fe(5)-F(3) bond length is 2.15 Å. The Fe(5)-F(4) bond length is 2.13 Å. In the sixth Fe site, Fe(6) is bonded to one O(2), one O(3), one O(7), one O(8), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O5F octahedra, an edgeedge with one Fe(5)O3F3 octahedra, and an edgeedge with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Fe(6)-O(2) bond length is 1.99 Å. The Fe(6)-O(3) bond length is 1.99 Å. The Fe(6)-O(7) bond length is 2.02 Å. The Fe(6)-O(8) bond length is 1.98 Å. The Fe(6)-F(1) bond length is 2.05 Å. The Fe(6)-F(3) bond length is 2.04 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom.

[CIF] data_Fe3(O2F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.695 _cell_length_b 5.598 _cell_length_c 7.690 _cell_angle_alpha 85.457 _cell_angle_beta 88.842 _cell_angle_gamma 87.806 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3(O2F)2 _chemical_formula_sum 'Fe6 O8 F4' _cell_volume 201.315 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.492 0.834 0.668 1.0 Fe Fe1 1 0.512 0.497 0.987 1.0 Fe Fe2 1 0.534 0.169 0.345 1.0 Fe Fe3 1 0.009 0.335 0.669 1.0 Fe Fe4 1 0.949 0.657 0.325 1.0 Fe Fe5 1 0.003 0.003 0.003 1.0 O O6 1 0.818 0.364 0.443 1.0 O O7 1 0.804 0.712 0.096 1.0 O O8 1 0.697 0.209 0.105 1.0 O O9 1 0.699 0.542 0.758 1.0 O O10 1 0.688 0.864 0.445 1.0 O O11 1 0.307 0.129 0.571 1.0 O O12 1 0.303 0.794 0.892 1.0 O O13 1 0.188 0.293 0.895 1.0 F F14 1 0.800 0.037 0.769 1.0 F F15 1 0.304 0.470 0.235 1.0 F F16 1 0.196 0.961 0.239 1.0 F F17 1 0.197 0.632 0.555 1.0 [/CIF]

La4FeSe6O

P1

triclinic

La4FeSe6O crystallizes in the triclinic P1 space group. There are eight inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one Se(11), one Se(12), one Se(2), one Se(3), one Se(4), one Se(6), one Se(9), and one O(1) atom. In the second La site, La(2) is bonded in a 1-coordinate geometry to one Se(1), one Se(10), one Se(11), one Se(2), one Se(4), one Se(6), one Se(7), one Se(9), and one O(2) atom. In the third La site, La(3) is bonded in a distorted single-bond geometry to one Se(1), one Se(10), one Se(11), one Se(2), one Se(3), one Se(7), one Se(8), and one O(1) atom. In the fourth La site, La(4) is bonded in a distorted single-bond geometry to one Se(10), one Se(12), one Se(2), one Se(4), one Se(7), one Se(8), one Se(9), and one O(2) atom. In the fifth La site, La(5) is bonded in a distorted single-bond geometry to one Se(10), one Se(11), one Se(12), one Se(3), one Se(5), one Se(6), one Se(7), and one O(2) atom. In the sixth La site, La(6) is bonded in a distorted single-bond geometry to one Se(1), one Se(11), one Se(3), one Se(4), one Se(5), one Se(8), one Se(9), and one O(2) atom. In the seventh La site, La(7) is bonded in a 1-coordinate geometry to one Se(11), one Se(12), one Se(3), one Se(4), one Se(5), one Se(7), one Se(8), one Se(9), and one O(1) atom. In the eighth La site, La(8) is bonded in a distorted single-bond geometry to one Se(1), one Se(10), one Se(4), one Se(5), one Se(6), one Se(7), one Se(9), and one O(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(1), one Se(12), one Se(2), one Se(5), one Se(6), and one Se(8) atom to form face-sharing FeSe6 octahedra. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(12), one Se(2), one Se(5), one Se(6), and one Se(8) atom to form distorted face-sharing FeSe6 octahedra. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(6), one La(8), one Fe(1), and one Fe(2) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Fe(1), and one Fe(2) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(5), one La(6), and one La(7) atom. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), one La(6), one La(7), and one La(8) atom. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one La(5), one La(6), one La(7), one La(8), one Fe(1), and one Fe(2) atom. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(5), one La(8), one Fe(1), and one Fe(2) atom. In the seventh Se site, Se(7) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(4), one La(5), one La(7), and one La(8) atom. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one La(3), one La(4), one La(6), one La(7), one Fe(1), and one Fe(2) atom. In the ninth Se site, Se(9) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), one La(6), one La(7), and one La(8) atom. In the tenth Se site, Se(10) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one La(5), and one La(8) atom. In the eleventh Se site, Se(11) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(5), one La(6), and one La(7) atom. In the twelfth Se site, Se(12) is bonded in a 6-coordinate geometry to one La(1), one La(4), one La(5), one La(7), one Fe(1), and one Fe(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one La(1), one La(3), one La(7), and one La(8) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one La(2), one La(4), one La(5), and one La(6) atom.

La4FeSe6O crystallizes in the triclinic P1 space group. There are eight inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one Se(11), one Se(12), one Se(2), one Se(3), one Se(4), one Se(6), one Se(9), and one O(1) atom. The La(1)-Se(11) bond length is 3.35 Å. The La(1)-Se(12) bond length is 3.09 Å. The La(1)-Se(2) bond length is 3.06 Å. The La(1)-Se(3) bond length is 3.07 Å. The La(1)-Se(4) bond length is 3.07 Å. The La(1)-Se(6) bond length is 3.06 Å. The La(1)-Se(9) bond length is 3.33 Å. The La(1)-O(1) bond length is 2.42 Å. In the second La site, La(2) is bonded in a 1-coordinate geometry to one Se(1), one Se(10), one Se(11), one Se(2), one Se(4), one Se(6), one Se(7), one Se(9), and one O(2) atom. The La(2)-Se(1) bond length is 3.57 Å. The La(2)-Se(10) bond length is 2.98 Å. The La(2)-Se(11) bond length is 2.97 Å. The La(2)-Se(2) bond length is 3.59 Å. The La(2)-Se(4) bond length is 3.74 Å. The La(2)-Se(6) bond length is 3.59 Å. The La(2)-Se(7) bond length is 3.73 Å. The La(2)-Se(9) bond length is 2.98 Å. The La(2)-O(2) bond length is 2.39 Å. In the third La site, La(3) is bonded in a distorted single-bond geometry to one Se(1), one Se(10), one Se(11), one Se(2), one Se(3), one Se(7), one Se(8), and one O(1) atom. The La(3)-Se(1) bond length is 3.06 Å. The La(3)-Se(10) bond length is 3.31 Å. The La(3)-Se(11) bond length is 3.33 Å. The La(3)-Se(2) bond length is 3.06 Å. The La(3)-Se(3) bond length is 3.06 Å. The La(3)-Se(7) bond length is 3.08 Å. The La(3)-Se(8) bond length is 3.10 Å. The La(3)-O(1) bond length is 2.42 Å. In the fourth La site, La(4) is bonded in a distorted single-bond geometry to one Se(10), one Se(12), one Se(2), one Se(4), one Se(7), one Se(8), one Se(9), and one O(2) atom. The La(4)-Se(10) bond length is 3.06 Å. The La(4)-Se(12) bond length is 3.07 Å. The La(4)-Se(2) bond length is 3.09 Å. The La(4)-Se(4) bond length is 3.30 Å. The La(4)-Se(7) bond length is 3.34 Å. The La(4)-Se(8) bond length is 3.06 Å. The La(4)-Se(9) bond length is 3.06 Å. The La(4)-O(2) bond length is 2.42 Å. In the fifth La site, La(5) is bonded in a distorted single-bond geometry to one Se(10), one Se(11), one Se(12), one Se(3), one Se(5), one Se(6), one Se(7), and one O(2) atom. The La(5)-Se(10) bond length is 3.06 Å. The La(5)-Se(11) bond length is 3.06 Å. The La(5)-Se(12) bond length is 3.07 Å. The La(5)-Se(3) bond length is 3.31 Å. The La(5)-Se(5) bond length is 3.05 Å. The La(5)-Se(6) bond length is 3.11 Å. The La(5)-Se(7) bond length is 3.36 Å. The La(5)-O(2) bond length is 2.42 Å. In the sixth La site, La(6) is bonded in a distorted single-bond geometry to one Se(1), one Se(11), one Se(3), one Se(4), one Se(5), one Se(8), one Se(9), and one O(2) atom. The La(6)-Se(1) bond length is 3.10 Å. The La(6)-Se(11) bond length is 3.07 Å. The La(6)-Se(3) bond length is 3.33 Å. The La(6)-Se(4) bond length is 3.34 Å. The La(6)-Se(5) bond length is 3.05 Å. The La(6)-Se(8) bond length is 3.06 Å. The La(6)-Se(9) bond length is 3.07 Å. The La(6)-O(2) bond length is 2.42 Å. In the seventh La site, La(7) is bonded in a 1-coordinate geometry to one Se(11), one Se(12), one Se(3), one Se(4), one Se(5), one Se(7), one Se(8), one Se(9), and one O(1) atom. The La(7)-Se(11) bond length is 3.75 Å. The La(7)-Se(12) bond length is 3.55 Å. The La(7)-Se(3) bond length is 2.99 Å. The La(7)-Se(4) bond length is 2.98 Å. The La(7)-Se(5) bond length is 3.59 Å. The La(7)-Se(7) bond length is 2.98 Å. The La(7)-Se(8) bond length is 3.60 Å. The La(7)-Se(9) bond length is 3.74 Å. The La(7)-O(1) bond length is 2.39 Å. In the eighth La site, La(8) is bonded in a distorted single-bond geometry to one Se(1), one Se(10), one Se(4), one Se(5), one Se(6), one Se(7), one Se(9), and one O(1) atom. The La(8)-Se(1) bond length is 3.07 Å. The La(8)-Se(10) bond length is 3.31 Å. The La(8)-Se(4) bond length is 3.06 Å. The La(8)-Se(5) bond length is 3.11 Å. The La(8)-Se(6) bond length is 3.06 Å. The La(8)-Se(7) bond length is 3.07 Å. The La(8)-Se(9) bond length is 3.32 Å. The La(8)-O(1) bond length is 2.41 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(1), one Se(12), one Se(2), one Se(5), one Se(6), and one Se(8) atom to form face-sharing FeSe6 octahedra. The Fe(1)-Se(1) bond length is 2.80 Å. The Fe(1)-Se(12) bond length is 2.68 Å. The Fe(1)-Se(2) bond length is 2.84 Å. The Fe(1)-Se(5) bond length is 2.74 Å. The Fe(1)-Se(6) bond length is 2.83 Å. The Fe(1)-Se(8) bond length is 2.68 Å. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(12), one Se(2), one Se(5), one Se(6), and one Se(8) atom to form distorted face-sharing FeSe6 octahedra. The Fe(2)-Se(1) bond length is 2.69 Å. The Fe(2)-Se(12) bond length is 2.88 Å. The Fe(2)-Se(2) bond length is 2.68 Å. The Fe(2)-Se(5) bond length is 2.79 Å. The Fe(2)-Se(6) bond length is 2.70 Å. The Fe(2)-Se(8) bond length is 2.81 Å. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(6), one La(8), one Fe(1), and one Fe(2) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Fe(1), and one Fe(2) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(5), one La(6), and one La(7) atom. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), one La(6), one La(7), and one La(8) atom. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one La(5), one La(6), one La(7), one La(8), one Fe(1), and one Fe(2) atom. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(5), one La(8), one Fe(1), and one Fe(2) atom. In the seventh Se site, Se(7) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(4), one La(5), one La(7), and one La(8) atom. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one La(3), one La(4), one La(6), one La(7), one Fe(1), and one Fe(2) atom. In the ninth Se site, Se(9) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), one La(6), one La(7), and one La(8) atom. In the tenth Se site, Se(10) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one La(5), and one La(8) atom. In the eleventh Se site, Se(11) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(5), one La(6), and one La(7) atom. In the twelfth Se site, Se(12) is bonded in a 6-coordinate geometry to one La(1), one La(4), one La(5), one La(7), one Fe(1), and one Fe(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one La(1), one La(3), one La(7), and one La(8) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one La(2), one La(4), one La(5), and one La(6) atom.

[CIF] data_La4FeSe6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.833 _cell_length_b 9.815 _cell_length_c 7.117 _cell_angle_alpha 90.442 _cell_angle_beta 89.778 _cell_angle_gamma 120.200 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4FeSe6O _chemical_formula_sum 'La8 Fe2 Se12 O2' _cell_volume 593.647 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.801 0.602 0.161 1.0 La La1 1 0.333 0.667 0.207 1.0 La La2 1 0.399 0.199 0.159 1.0 La La3 1 0.199 0.799 0.661 1.0 La La4 1 0.600 0.799 0.661 1.0 La La5 1 0.199 0.398 0.658 1.0 La La6 1 0.668 0.335 0.707 1.0 La La7 1 0.799 0.200 0.158 1.0 Fe Fe8 1 0.001 0.999 1.000 1.0 Fe Fe9 1 0.002 0.005 0.499 1.0 Se Se10 1 0.124 0.248 0.260 1.0 Se Se11 1 0.125 0.877 0.269 1.0 Se Se12 1 0.530 0.470 0.446 1.0 Se Se13 1 0.941 0.471 0.445 1.0 Se Se14 1 0.875 0.123 0.761 1.0 Se Se15 1 0.753 0.878 0.264 1.0 Se Se16 1 0.530 0.060 0.445 1.0 Se Se17 1 0.247 0.123 0.764 1.0 Se Se18 1 0.060 0.529 0.946 1.0 Se Se19 1 0.470 0.940 0.945 1.0 Se Se20 1 0.469 0.529 0.945 1.0 Se Se21 1 0.875 0.750 0.766 1.0 O O22 1 0.667 0.334 0.043 1.0 O O23 1 0.333 0.666 0.543 1.0 [/CIF]

MnPt3

Pm-3m

cubic

MnPt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Mn(1) is bonded to twelve equivalent Pt(1) atoms to form MnPt12 cuboctahedra that share corners with twelve equivalent Mn(1)Pt12 cuboctahedra, edges with twenty-four equivalent Pt(1)Mn4Pt8 cuboctahedra, faces with six equivalent Mn(1)Pt12 cuboctahedra, and faces with twelve equivalent Pt(1)Mn4Pt8 cuboctahedra. Pt(1) is bonded to four equivalent Mn(1) and eight equivalent Pt(1) atoms to form distorted PtMn4Pt8 cuboctahedra that share corners with twelve equivalent Pt(1)Mn4Pt8 cuboctahedra, edges with eight equivalent Mn(1)Pt12 cuboctahedra, edges with sixteen equivalent Pt(1)Mn4Pt8 cuboctahedra, faces with four equivalent Mn(1)Pt12 cuboctahedra, and faces with fourteen equivalent Pt(1)Mn4Pt8 cuboctahedra.

MnPt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Mn(1) is bonded to twelve equivalent Pt(1) atoms to form MnPt12 cuboctahedra that share corners with twelve equivalent Mn(1)Pt12 cuboctahedra, edges with twenty-four equivalent Pt(1)Mn4Pt8 cuboctahedra, faces with six equivalent Mn(1)Pt12 cuboctahedra, and faces with twelve equivalent Pt(1)Mn4Pt8 cuboctahedra. All Mn(1)-Pt(1) bond lengths are 2.77 Å. Pt(1) is bonded to four equivalent Mn(1) and eight equivalent Pt(1) atoms to form distorted PtMn4Pt8 cuboctahedra that share corners with twelve equivalent Pt(1)Mn4Pt8 cuboctahedra, edges with eight equivalent Mn(1)Pt12 cuboctahedra, edges with sixteen equivalent Pt(1)Mn4Pt8 cuboctahedra, faces with four equivalent Mn(1)Pt12 cuboctahedra, and faces with fourteen equivalent Pt(1)Mn4Pt8 cuboctahedra. All Pt(1)-Pt(1) bond lengths are 2.77 Å.

[CIF] data_MnPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.911 _cell_length_b 3.911 _cell_length_c 3.911 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnPt3 _chemical_formula_sum 'Mn1 Pt3' _cell_volume 59.821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.000 0.000 0.000 1.0 Pt Pt1 1 0.000 0.500 0.500 1.0 Pt Pt2 1 0.500 0.500 0.000 1.0 Pt Pt3 1 0.500 0.000 0.500 1.0 [/CIF]

Ti6O11

C2/m

monoclinic

Ti6O11 crystallizes in the monoclinic C2/m space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(5), one O(7), one O(9), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. In the second Ti site, Ti(2) is bonded to one O(5), two equivalent O(9), and three equivalent O(8) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-23°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(4), one O(6), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-55°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(11), one O(2), one O(7), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-41°. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-27°. In the sixth Ti site, Ti(6) is bonded to one O(1), one O(10), one O(3), one O(5), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-55°. There are eleven inequivalent O sites. In the first O site, O(7) is bonded to one Ti(1), one Ti(4), and two equivalent Ti(6) atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the second O site, O(8) is bonded in a distorted T-shaped geometry to three equivalent Ti(2) atoms. In the third O site, O(9) is bonded in a T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fourth O site, O(10) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(4), and one Ti(6) atom. In the fifth O site, O(11) is bonded in a T-shaped geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the sixth O site, O(1) is bonded in a 4-coordinate geometry to one Ti(3), one Ti(6), and two equivalent Ti(4) atoms. In the seventh O site, O(2) is bonded to one Ti(4), one Ti(5), and two equivalent Ti(3) atoms to form corner-sharing OTi4 trigonal pyramids. In the eighth O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(6) and two equivalent Ti(1) atoms. In the ninth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(5) atoms. In the tenth O site, O(5) is bonded in a T-shaped geometry to one Ti(1), one Ti(2), and one Ti(6) atom. In the eleventh O site, O(6) is bonded in a T-shaped geometry to one Ti(3) and two equivalent Ti(5) atoms.

Ti6O11 crystallizes in the monoclinic C2/m space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(5), one O(7), one O(9), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. The Ti(1)-O(10) bond length is 2.01 Å. The Ti(1)-O(5) bond length is 1.93 Å. The Ti(1)-O(7) bond length is 2.15 Å. The Ti(1)-O(9) bond length is 1.90 Å. Both Ti(1)-O(3) bond lengths are 1.94 Å. In the second Ti site, Ti(2) is bonded to one O(5), two equivalent O(9), and three equivalent O(8) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-23°. The Ti(2)-O(5) bond length is 2.00 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) Ti(2)-O(9) bond length. There are two shorter (1.92 Å) and one longer (2.00 Å) Ti(2)-O(8) bond length. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(4), one O(6), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-55°. The Ti(3)-O(1) bond length is 2.30 Å. The Ti(3)-O(11) bond length is 1.91 Å. The Ti(3)-O(4) bond length is 2.05 Å. The Ti(3)-O(6) bond length is 1.86 Å. Both Ti(3)-O(2) bond lengths are 1.95 Å. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(11), one O(2), one O(7), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-41°. The Ti(4)-O(10) bond length is 1.96 Å. The Ti(4)-O(11) bond length is 1.87 Å. The Ti(4)-O(2) bond length is 2.15 Å. The Ti(4)-O(7) bond length is 2.19 Å. Both Ti(4)-O(1) bond lengths are 2.01 Å. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-27°. The Ti(5)-O(11) bond length is 2.04 Å. The Ti(5)-O(2) bond length is 2.22 Å. Both Ti(5)-O(4) bond lengths are 1.93 Å. Both Ti(5)-O(6) bond lengths are 1.98 Å. In the sixth Ti site, Ti(6) is bonded to one O(1), one O(10), one O(3), one O(5), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-55°. The Ti(6)-O(1) bond length is 2.13 Å. The Ti(6)-O(10) bond length is 1.89 Å. The Ti(6)-O(3) bond length is 2.03 Å. The Ti(6)-O(5) bond length is 1.94 Å. Both Ti(6)-O(7) bond lengths are 1.95 Å. There are eleven inequivalent O sites. In the first O site, O(7) is bonded to one Ti(1), one Ti(4), and two equivalent Ti(6) atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the second O site, O(8) is bonded in a distorted T-shaped geometry to three equivalent Ti(2) atoms. In the third O site, O(9) is bonded in a T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fourth O site, O(10) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(4), and one Ti(6) atom. In the fifth O site, O(11) is bonded in a T-shaped geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the sixth O site, O(1) is bonded in a 4-coordinate geometry to one Ti(3), one Ti(6), and two equivalent Ti(4) atoms. In the seventh O site, O(2) is bonded to one Ti(4), one Ti(5), and two equivalent Ti(3) atoms to form corner-sharing OTi4 trigonal pyramids. In the eighth O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(6) and two equivalent Ti(1) atoms. In the ninth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(5) atoms. In the tenth O site, O(5) is bonded in a T-shaped geometry to one Ti(1), one Ti(2), and one Ti(6) atom. In the eleventh O site, O(6) is bonded in a T-shaped geometry to one Ti(3) and two equivalent Ti(5) atoms.

[CIF] data_Ti6O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.756 _cell_length_b 5.270 _cell_length_c 20.946 _cell_angle_alpha 92.437 _cell_angle_beta 90.000 _cell_angle_gamma 110.878 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6O11 _chemical_formula_sum 'Ti12 O22' _cell_volume 386.956 _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 0.969 0.937 0.354 1.0 Ti Ti1 1 0.140 0.280 0.475 1.0 Ti Ti2 1 0.860 0.720 0.525 1.0 Ti Ti3 1 0.220 0.440 0.109 1.0 Ti Ti4 1 0.094 0.189 0.796 1.0 Ti Ti5 1 0.053 0.106 0.940 1.0 Ti Ti6 1 0.947 0.894 0.060 1.0 Ti Ti7 1 0.031 0.063 0.646 1.0 Ti Ti8 1 0.780 0.560 0.891 1.0 Ti Ti9 1 0.906 0.811 0.204 1.0 Ti Ti10 1 0.240 0.481 0.297 1.0 Ti Ti11 1 0.760 0.519 0.703 1.0 O O12 1 0.665 0.331 0.793 1.0 O O13 1 0.232 0.464 0.879 1.0 O O14 1 0.423 0.847 0.346 1.0 O O15 1 0.407 0.815 0.070 1.0 O O16 1 0.593 0.185 0.930 1.0 O O17 1 0.841 0.682 0.620 1.0 O O18 1 0.335 0.669 0.207 1.0 O O19 1 0.867 0.734 0.972 1.0 O O20 1 0.159 0.318 0.380 1.0 O O21 1 0.133 0.266 0.028 1.0 O O22 1 0.791 0.581 0.291 1.0 O O23 1 0.323 0.646 0.520 1.0 O O24 1 0.209 0.419 0.709 1.0 O O25 1 0.950 0.901 0.444 1.0 O O26 1 0.768 0.536 0.121 1.0 O O27 1 0.944 0.889 0.731 1.0 O O28 1 0.056 0.111 0.269 1.0 O O29 1 0.677 0.354 0.480 1.0 O O30 1 0.050 0.099 0.556 1.0 O O31 1 0.953 0.905 0.852 1.0 O O32 1 0.577 0.153 0.654 1.0 O O33 1 0.047 0.095 0.148 1.0 [/CIF]

Ho10Ti6O27

Cm

monoclinic

Ho10Ti6O27 crystallizes in the monoclinic Cm space group. There are eight inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 6-coordinate geometry to one O(16), one O(5), two equivalent O(13), and two equivalent O(3) atoms. In the second Ho site, Ho(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), two equivalent O(1), and two equivalent O(9) atoms. In the third Ho site, Ho(3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(3), one O(4), one O(5), one O(8), and one O(9) atom. In the fourth Ho site, Ho(4) is bonded to one O(12), one O(17), one O(19), two equivalent O(18), and two equivalent O(7) atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one Ho(5)O7 hexagonal pyramid, corners with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the fifth Ho site, Ho(5) is bonded to one O(10), one O(12), one O(15), two equivalent O(11), and two equivalent O(4) atoms to form distorted HoO7 hexagonal pyramids that share corners with two equivalent Ti(2)O6 octahedra, a cornercorner with one Ho(4)O7 pentagonal bipyramid, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the sixth Ho site, Ho(6) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(16), one O(17), and one O(18) atom. In the seventh Ho site, Ho(7) is bonded to one O(5), one O(6), one O(8), two equivalent O(1), and two equivalent O(9) atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one Ti(4)O6 octahedra and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 71°. In the eighth Ho site, Ho(8) is bonded in a 6-coordinate geometry to one O(17), one O(2), two equivalent O(13), and two equivalent O(3) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(13), one O(19), one O(2), one O(3), one O(7), and one O(9) atom. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(15), one O(18), one O(4), and one O(6) atom to form distorted TiO6 octahedra that share a cornercorner with one Ho(5)O7 hexagonal pyramid, a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, a cornercorner with one Ho(4)O7 pentagonal bipyramid, an edgeedge with one Ho(5)O7 hexagonal pyramid, and an edgeedge with one Ho(7)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 28-61°. In the third Ti site, Ti(3) is bonded to one O(14), one O(16), two equivalent O(18), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ho(4)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-61°. In the fourth Ti site, Ti(4) is bonded to one O(14), one O(8), two equivalent O(11), and two equivalent O(4) atoms to form TiO6 octahedra that share a cornercorner with one Ti(3)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, a cornercorner with one Ho(7)O7 pentagonal bipyramid, and edges with two equivalent Ho(5)O7 hexagonal pyramids. The corner-sharing octahedral tilt angles range from 47-52°. There are nineteen inequivalent O sites. In the first O site, O(1) is bonded to one Ho(2), one Ho(3), one Ho(7), and one Ti(2) atom to form distorted OHo3Ti tetrahedra that share a cornercorner with one O(11)Ho2Ti2 tetrahedra, a cornercorner with one O(18)Ho2Ti2 tetrahedra, a cornercorner with one O(2)Ho2Ti2 tetrahedra, a cornercorner with one O(3)Ho3Ti tetrahedra, corners with two equivalent O(1)Ho3Ti tetrahedra, corners with two equivalent O(8)Ho3Ti tetrahedra, corners with two equivalent O(10)Ho4 tetrahedra, and an edgeedge with one O(5)Ho4 tetrahedra. In the second O site, O(2) is bonded to one Ho(2), one Ho(8), and two equivalent Ti(1) atoms to form OHo2Ti2 tetrahedra that share a cornercorner with one O(10)Ho4 tetrahedra, a cornercorner with one O(17)Ho4 tetrahedra, corners with two equivalent O(1)Ho3Ti tetrahedra, and corners with four equivalent O(3)Ho3Ti tetrahedra. In the third O site, O(3) is bonded to one Ho(1), one Ho(3), one Ho(8), and one Ti(1) atom to form OHo3Ti tetrahedra that share a cornercorner with one O(1)Ho3Ti tetrahedra, a cornercorner with one O(16)Ho3Ti tetrahedra, a cornercorner with one O(8)Ho3Ti tetrahedra, a cornercorner with one O(10)Ho4 tetrahedra, a cornercorner with one O(17)Ho4 tetrahedra, corners with two equivalent O(2)Ho2Ti2 tetrahedra, corners with two equivalent O(3)Ho3Ti tetrahedra, and an edgeedge with one O(5)Ho4 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ho(3), one Ho(5), one Ti(2), and one Ti(4) atom. In the fifth O site, O(5) is bonded to one Ho(1), one Ho(7), and two equivalent Ho(3) atoms to form OHo4 tetrahedra that share a cornercorner with one O(16)Ho3Ti tetrahedra, corners with three equivalent O(8)Ho3Ti tetrahedra, an edgeedge with one O(10)Ho4 tetrahedra, edges with two equivalent O(1)Ho3Ti tetrahedra, and edges with two equivalent O(3)Ho3Ti tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ho(7) and two equivalent Ti(2) atoms. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ho(4), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded to one Ho(7), two equivalent Ho(3), and one Ti(4) atom to form OHo3Ti tetrahedra that share corners with two equivalent O(11)Ho2Ti2 tetrahedra, corners with two equivalent O(3)Ho3Ti tetrahedra, corners with two equivalent O(10)Ho4 tetrahedra, corners with three equivalent O(5)Ho4 tetrahedra, and corners with four equivalent O(1)Ho3Ti tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ho(2), one Ho(3), one Ho(7), and one Ti(1) atom. In the tenth O site, O(10) is bonded to one Ho(2), one Ho(5), and two equivalent Ho(3) atoms to form OHo4 tetrahedra that share a cornercorner with one O(2)Ho2Ti2 tetrahedra, a cornercorner with one O(12)Ho4 tetrahedra, corners with two equivalent O(11)Ho2Ti2 tetrahedra, corners with two equivalent O(3)Ho3Ti tetrahedra, corners with two equivalent O(8)Ho3Ti tetrahedra, corners with four equivalent O(1)Ho3Ti tetrahedra, and an edgeedge with one O(5)Ho4 tetrahedra. In the eleventh O site, O(11) is bonded to one Ho(5), one Ho(6), one Ti(2), and one Ti(4) atom to form distorted OHo2Ti2 tetrahedra that share a cornercorner with one O(1)Ho3Ti tetrahedra, a cornercorner with one O(16)Ho3Ti tetrahedra, a cornercorner with one O(8)Ho3Ti tetrahedra, a cornercorner with one O(10)Ho4 tetrahedra, a cornercorner with one O(17)Ho4 tetrahedra, corners with two equivalent O(11)Ho2Ti2 tetrahedra, an edgeedge with one O(18)Ho2Ti2 tetrahedra, and an edgeedge with one O(12)Ho4 tetrahedra. In the twelfth O site, O(12) is bonded to one Ho(4), one Ho(5), and two equivalent Ho(6) atoms to form distorted OHo4 tetrahedra that share a cornercorner with one O(10)Ho4 tetrahedra, corners with three equivalent O(17)Ho4 tetrahedra, corners with four equivalent O(18)Ho2Ti2 tetrahedra, an edgeedge with one O(16)Ho3Ti tetrahedra, and edges with two equivalent O(11)Ho2Ti2 tetrahedra. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ho(1), one Ho(6), one Ho(8), and one Ti(1) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho(6), one Ti(3), and one Ti(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ho(5) and two equivalent Ti(2) atoms. In the sixteenth O site, O(16) is bonded to one Ho(1), two equivalent Ho(6), and one Ti(3) atom to form OHo3Ti tetrahedra that share a cornercorner with one O(5)Ho4 tetrahedra, corners with two equivalent O(11)Ho2Ti2 tetrahedra, corners with two equivalent O(3)Ho3Ti tetrahedra, corners with two equivalent O(17)Ho4 tetrahedra, an edgeedge with one O(12)Ho4 tetrahedra, and edges with two equivalent O(18)Ho2Ti2 tetrahedra. In the seventeenth O site, O(17) is bonded to one Ho(4), one Ho(8), and two equivalent Ho(6) atoms to form OHo4 tetrahedra that share a cornercorner with one O(2)Ho2Ti2 tetrahedra, corners with two equivalent O(11)Ho2Ti2 tetrahedra, corners with two equivalent O(16)Ho3Ti tetrahedra, corners with two equivalent O(3)Ho3Ti tetrahedra, corners with three equivalent O(12)Ho4 tetrahedra, and edges with two equivalent O(18)Ho2Ti2 tetrahedra. In the eighteenth O site, O(18) is bonded to one Ho(4), one Ho(6), one Ti(2), and one Ti(3) atom to form distorted OHo2Ti2 tetrahedra that share a cornercorner with one O(1)Ho3Ti tetrahedra, corners with two equivalent O(18)Ho2Ti2 tetrahedra, corners with two equivalent O(12)Ho4 tetrahedra, an edgeedge with one O(11)Ho2Ti2 tetrahedra, an edgeedge with one O(16)Ho3Ti tetrahedra, and an edgeedge with one O(17)Ho4 tetrahedra. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Ho(4) and two equivalent Ti(1) atoms.

Ho10Ti6O27 crystallizes in the monoclinic Cm space group. There are eight inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 6-coordinate geometry to one O(16), one O(5), two equivalent O(13), and two equivalent O(3) atoms. The Ho(1)-O(16) bond length is 2.34 Å. The Ho(1)-O(5) bond length is 2.23 Å. Both Ho(1)-O(13) bond lengths are 2.32 Å. Both Ho(1)-O(3) bond lengths are 2.31 Å. In the second Ho site, Ho(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), two equivalent O(1), and two equivalent O(9) atoms. The Ho(2)-O(10) bond length is 2.13 Å. The Ho(2)-O(2) bond length is 2.27 Å. Both Ho(2)-O(1) bond lengths are 2.21 Å. Both Ho(2)-O(9) bond lengths are 2.36 Å. In the third Ho site, Ho(3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(3), one O(4), one O(5), one O(8), and one O(9) atom. The Ho(3)-O(1) bond length is 2.27 Å. The Ho(3)-O(10) bond length is 2.23 Å. The Ho(3)-O(3) bond length is 2.22 Å. The Ho(3)-O(4) bond length is 2.65 Å. The Ho(3)-O(5) bond length is 2.27 Å. The Ho(3)-O(8) bond length is 2.38 Å. The Ho(3)-O(9) bond length is 2.50 Å. In the fourth Ho site, Ho(4) is bonded to one O(12), one O(17), one O(19), two equivalent O(18), and two equivalent O(7) atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one Ho(5)O7 hexagonal pyramid, corners with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Ho(4)-O(12) bond length is 2.20 Å. The Ho(4)-O(17) bond length is 2.25 Å. The Ho(4)-O(19) bond length is 2.25 Å. Both Ho(4)-O(18) bond lengths are 2.35 Å. Both Ho(4)-O(7) bond lengths are 2.57 Å. In the fifth Ho site, Ho(5) is bonded to one O(10), one O(12), one O(15), two equivalent O(11), and two equivalent O(4) atoms to form distorted HoO7 hexagonal pyramids that share corners with two equivalent Ti(2)O6 octahedra, a cornercorner with one Ho(4)O7 pentagonal bipyramid, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. The Ho(5)-O(10) bond length is 2.20 Å. The Ho(5)-O(12) bond length is 2.20 Å. The Ho(5)-O(15) bond length is 2.30 Å. Both Ho(5)-O(11) bond lengths are 2.42 Å. Both Ho(5)-O(4) bond lengths are 2.45 Å. In the sixth Ho site, Ho(6) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(16), one O(17), and one O(18) atom. The Ho(6)-O(11) bond length is 2.30 Å. The Ho(6)-O(12) bond length is 2.32 Å. The Ho(6)-O(13) bond length is 2.54 Å. The Ho(6)-O(14) bond length is 2.64 Å. The Ho(6)-O(16) bond length is 2.21 Å. The Ho(6)-O(17) bond length is 2.23 Å. The Ho(6)-O(18) bond length is 2.35 Å. In the seventh Ho site, Ho(7) is bonded to one O(5), one O(6), one O(8), two equivalent O(1), and two equivalent O(9) atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one Ti(4)O6 octahedra and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 71°. The Ho(7)-O(5) bond length is 2.17 Å. The Ho(7)-O(6) bond length is 2.31 Å. The Ho(7)-O(8) bond length is 2.40 Å. Both Ho(7)-O(1) bond lengths are 2.37 Å. Both Ho(7)-O(9) bond lengths are 2.28 Å. In the eighth Ho site, Ho(8) is bonded in a 6-coordinate geometry to one O(17), one O(2), two equivalent O(13), and two equivalent O(3) atoms. The Ho(8)-O(17) bond length is 2.12 Å. The Ho(8)-O(2) bond length is 2.32 Å. Both Ho(8)-O(13) bond lengths are 2.41 Å. Both Ho(8)-O(3) bond lengths are 2.23 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(13), one O(19), one O(2), one O(3), one O(7), and one O(9) atom. The Ti(1)-O(13) bond length is 1.88 Å. The Ti(1)-O(19) bond length is 1.89 Å. The Ti(1)-O(2) bond length is 2.04 Å. The Ti(1)-O(3) bond length is 2.43 Å. The Ti(1)-O(7) bond length is 1.96 Å. The Ti(1)-O(9) bond length is 1.89 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(15), one O(18), one O(4), and one O(6) atom to form distorted TiO6 octahedra that share a cornercorner with one Ho(5)O7 hexagonal pyramid, a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, a cornercorner with one Ho(4)O7 pentagonal bipyramid, an edgeedge with one Ho(5)O7 hexagonal pyramid, and an edgeedge with one Ho(7)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 28-61°. The Ti(2)-O(1) bond length is 2.09 Å. The Ti(2)-O(11) bond length is 2.24 Å. The Ti(2)-O(15) bond length is 1.96 Å. The Ti(2)-O(18) bond length is 1.96 Å. The Ti(2)-O(4) bond length is 1.85 Å. The Ti(2)-O(6) bond length is 1.91 Å. In the third Ti site, Ti(3) is bonded to one O(14), one O(16), two equivalent O(18), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ho(4)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-61°. The Ti(3)-O(14) bond length is 1.94 Å. The Ti(3)-O(16) bond length is 1.97 Å. Both Ti(3)-O(18) bond lengths are 2.29 Å. Both Ti(3)-O(7) bond lengths are 1.85 Å. In the fourth Ti site, Ti(4) is bonded to one O(14), one O(8), two equivalent O(11), and two equivalent O(4) atoms to form TiO6 octahedra that share a cornercorner with one Ti(3)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, a cornercorner with one Ho(7)O7 pentagonal bipyramid, and edges with two equivalent Ho(5)O7 hexagonal pyramids. The corner-sharing octahedral tilt angles range from 47-52°. The Ti(4)-O(14) bond length is 2.03 Å. The Ti(4)-O(8) bond length is 1.93 Å. Both Ti(4)-O(11) bond lengths are 1.92 Å. Both Ti(4)-O(4) bond lengths are 2.15 Å. There are nineteen inequivalent O sites. In the first O site, O(1) is bonded to one Ho(2), one Ho(3), one Ho(7), and one Ti(2) atom to form distorted OHo3Ti tetrahedra that share a cornercorner with one O(11)Ho2Ti2 tetrahedra, a cornercorner with one O(18)Ho2Ti2 tetrahedra, a cornercorner with one O(2)Ho2Ti2 tetrahedra, a cornercorner with one O(3)Ho3Ti tetrahedra, corners with two equivalent O(1)Ho3Ti tetrahedra, corners with two equivalent O(8)Ho3Ti tetrahedra, corners with two equivalent O(10)Ho4 tetrahedra, and an edgeedge with one O(5)Ho4 tetrahedra. In the second O site, O(2) is bonded to one Ho(2), one Ho(8), and two equivalent Ti(1) atoms to form OHo2Ti2 tetrahedra that share a cornercorner with one O(10)Ho4 tetrahedra, a cornercorner with one O(17)Ho4 tetrahedra, corners with two equivalent O(1)Ho3Ti tetrahedra, and corners with four equivalent O(3)Ho3Ti tetrahedra. In the third O site, O(3) is bonded to one Ho(1), one Ho(3), one Ho(8), and one Ti(1) atom to form OHo3Ti tetrahedra that share a cornercorner with one O(1)Ho3Ti tetrahedra, a cornercorner with one O(16)Ho3Ti tetrahedra, a cornercorner with one O(8)Ho3Ti tetrahedra, a cornercorner with one O(10)Ho4 tetrahedra, a cornercorner with one O(17)Ho4 tetrahedra, corners with two equivalent O(2)Ho2Ti2 tetrahedra, corners with two equivalent O(3)Ho3Ti tetrahedra, and an edgeedge with one O(5)Ho4 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ho(3), one Ho(5), one Ti(2), and one Ti(4) atom. In the fifth O site, O(5) is bonded to one Ho(1), one Ho(7), and two equivalent Ho(3) atoms to form OHo4 tetrahedra that share a cornercorner with one O(16)Ho3Ti tetrahedra, corners with three equivalent O(8)Ho3Ti tetrahedra, an edgeedge with one O(10)Ho4 tetrahedra, edges with two equivalent O(1)Ho3Ti tetrahedra, and edges with two equivalent O(3)Ho3Ti tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ho(7) and two equivalent Ti(2) atoms. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ho(4), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded to one Ho(7), two equivalent Ho(3), and one Ti(4) atom to form OHo3Ti tetrahedra that share corners with two equivalent O(11)Ho2Ti2 tetrahedra, corners with two equivalent O(3)Ho3Ti tetrahedra, corners with two equivalent O(10)Ho4 tetrahedra, corners with three equivalent O(5)Ho4 tetrahedra, and corners with four equivalent O(1)Ho3Ti tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ho(2), one Ho(3), one Ho(7), and one Ti(1) atom. In the tenth O site, O(10) is bonded to one Ho(2), one Ho(5), and two equivalent Ho(3) atoms to form OHo4 tetrahedra that share a cornercorner with one O(2)Ho2Ti2 tetrahedra, a cornercorner with one O(12)Ho4 tetrahedra, corners with two equivalent O(11)Ho2Ti2 tetrahedra, corners with two equivalent O(3)Ho3Ti tetrahedra, corners with two equivalent O(8)Ho3Ti tetrahedra, corners with four equivalent O(1)Ho3Ti tetrahedra, and an edgeedge with one O(5)Ho4 tetrahedra. In the eleventh O site, O(11) is bonded to one Ho(5), one Ho(6), one Ti(2), and one Ti(4) atom to form distorted OHo2Ti2 tetrahedra that share a cornercorner with one O(1)Ho3Ti tetrahedra, a cornercorner with one O(16)Ho3Ti tetrahedra, a cornercorner with one O(8)Ho3Ti tetrahedra, a cornercorner with one O(10)Ho4 tetrahedra, a cornercorner with one O(17)Ho4 tetrahedra, corners with two equivalent O(11)Ho2Ti2 tetrahedra, an edgeedge with one O(18)Ho2Ti2 tetrahedra, and an edgeedge with one O(12)Ho4 tetrahedra. In the twelfth O site, O(12) is bonded to one Ho(4), one Ho(5), and two equivalent Ho(6) atoms to form distorted OHo4 tetrahedra that share a cornercorner with one O(10)Ho4 tetrahedra, corners with three equivalent O(17)Ho4 tetrahedra, corners with four equivalent O(18)Ho2Ti2 tetrahedra, an edgeedge with one O(16)Ho3Ti tetrahedra, and edges with two equivalent O(11)Ho2Ti2 tetrahedra. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ho(1), one Ho(6), one Ho(8), and one Ti(1) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho(6), one Ti(3), and one Ti(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ho(5) and two equivalent Ti(2) atoms. In the sixteenth O site, O(16) is bonded to one Ho(1), two equivalent Ho(6), and one Ti(3) atom to form OHo3Ti tetrahedra that share a cornercorner with one O(5)Ho4 tetrahedra, corners with two equivalent O(11)Ho2Ti2 tetrahedra, corners with two equivalent O(3)Ho3Ti tetrahedra, corners with two equivalent O(17)Ho4 tetrahedra, an edgeedge with one O(12)Ho4 tetrahedra, and edges with two equivalent O(18)Ho2Ti2 tetrahedra. In the seventeenth O site, O(17) is bonded to one Ho(4), one Ho(8), and two equivalent Ho(6) atoms to form OHo4 tetrahedra that share a cornercorner with one O(2)Ho2Ti2 tetrahedra, corners with two equivalent O(11)Ho2Ti2 tetrahedra, corners with two equivalent O(16)Ho3Ti tetrahedra, corners with two equivalent O(3)Ho3Ti tetrahedra, corners with three equivalent O(12)Ho4 tetrahedra, and edges with two equivalent O(18)Ho2Ti2 tetrahedra. In the eighteenth O site, O(18) is bonded to one Ho(4), one Ho(6), one Ti(2), and one Ti(3) atom to form distorted OHo2Ti2 tetrahedra that share a cornercorner with one O(1)Ho3Ti tetrahedra, corners with two equivalent O(18)Ho2Ti2 tetrahedra, corners with two equivalent O(12)Ho4 tetrahedra, an edgeedge with one O(11)Ho2Ti2 tetrahedra, an edgeedge with one O(16)Ho3Ti tetrahedra, and an edgeedge with one O(17)Ho4 tetrahedra. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Ho(4) and two equivalent Ti(1) atoms.

[CIF] data_Ho10Ti6O27 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.399 _cell_length_b 7.399 _cell_length_c 12.499 _cell_angle_alpha 72.143 _cell_angle_beta 72.143 _cell_angle_gamma 58.695 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho10Ti6O27 _chemical_formula_sum 'Ho10 Ti6 O27' _cell_volume 547.284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.519 0.519 0.996 1.0 Ho Ho1 1 0.745 0.745 0.235 1.0 Ho Ho2 1 0.259 0.749 0.253 1.0 Ho Ho3 1 0.250 0.250 0.768 1.0 Ho Ho4 1 0.516 0.516 0.503 1.0 Ho Ho5 1 0.749 0.259 0.253 1.0 Ho Ho6 1 0.772 0.279 0.732 1.0 Ho Ho7 1 0.258 0.258 0.274 1.0 Ho Ho8 1 0.279 0.772 0.732 1.0 Ho Ho9 1 0.982 0.982 0.991 1.0 Ti Ti10 1 0.020 0.495 0.005 1.0 Ti Ti11 1 0.495 0.020 0.005 1.0 Ti Ti12 1 0.007 0.519 0.494 1.0 Ti Ti13 1 0.519 0.007 0.494 1.0 Ti Ti14 1 0.748 0.748 0.756 1.0 Ti Ti15 1 0.001 0.001 0.506 1.0 O O16 1 0.609 0.027 0.316 1.0 O O17 1 0.790 0.790 0.043 1.0 O O18 1 0.835 0.279 0.064 1.0 O O19 1 0.027 0.609 0.316 1.0 O O20 1 0.144 0.679 0.478 1.0 O O21 1 0.436 0.436 0.186 1.0 O O22 1 0.267 0.267 0.455 1.0 O O23 1 0.921 0.557 0.863 1.0 O O24 1 0.279 0.835 0.064 1.0 O O25 1 0.059 0.059 0.341 1.0 O O26 1 0.422 0.997 0.166 1.0 O O27 1 0.569 0.569 0.316 1.0 O O28 1 0.284 0.880 0.538 1.0 O O29 1 0.679 0.144 0.478 1.0 O O30 1 0.557 0.921 0.863 1.0 O O31 1 0.431 0.431 0.690 1.0 O O32 1 0.628 0.198 0.943 1.0 O O33 1 0.907 0.907 0.675 1.0 O O34 1 0.696 0.696 0.497 1.0 O O35 1 0.997 0.422 0.166 1.0 O O36 1 0.880 0.284 0.538 1.0 O O37 1 0.586 0.586 0.796 1.0 O O38 1 0.065 0.065 0.811 1.0 O O39 1 0.973 0.466 0.660 1.0 O O40 1 0.198 0.628 0.943 1.0 O O41 1 0.466 0.973 0.660 1.0 O O42 1 0.238 0.238 0.952 1.0 [/CIF]

EuPdO3

Pm-3m

cubic

EuPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, and faces with eight equivalent Pd(1)O6 octahedra. Pd(1) is bonded to six equivalent O(1) atoms to form PdO6 octahedra that share corners with six equivalent Pd(1)O6 octahedra and faces with eight equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Eu(1) and two equivalent Pd(1) atoms to form a mixture of distorted corner, face, and edge-sharing OEu4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

EuPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, and faces with eight equivalent Pd(1)O6 octahedra. All Eu(1)-O(1) bond lengths are 2.85 Å. Pd(1) is bonded to six equivalent O(1) atoms to form PdO6 octahedra that share corners with six equivalent Pd(1)O6 octahedra and faces with eight equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Pd(1)-O(1) bond lengths are 2.01 Å. O(1) is bonded to four equivalent Eu(1) and two equivalent Pd(1) atoms to form a mixture of distorted corner, face, and edge-sharing OEu4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_EuPdO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.029 _cell_length_b 4.029 _cell_length_c 4.029 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuPdO3 _chemical_formula_sum 'Eu1 Pd1 O3' _cell_volume 65.417 _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 Pd Pd1 1 0.500 0.500 0.500 1.0 O O2 1 0.500 0.500 0.000 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.000 0.500 0.500 1.0 [/CIF]

CoCu3ZnSe4

P-43m

cubic

CoCu3ZnSe4 crystallizes in the cubic P-43m space group. Co(1) is bonded to four equivalent Se(1) atoms to form CoSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra and edges with six equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent Co(1)Se4 tetrahedra. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Co(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded in a distorted pentagonal planar geometry to one Co(1), three equivalent Cu(1), and one Zn(1) atom.

CoCu3ZnSe4 crystallizes in the cubic P-43m space group. Co(1) is bonded to four equivalent Se(1) atoms to form CoSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra and edges with six equivalent Cu(1)Se4 tetrahedra. All Co(1)-Se(1) bond lengths are 2.42 Å. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent Co(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.44 Å. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Co(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. All Zn(1)-Se(1) bond lengths are 2.49 Å. Se(1) is bonded in a distorted pentagonal planar geometry to one Co(1), three equivalent Cu(1), and one Zn(1) atom.

[CIF] data_ZnCoCu3Se4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.668 _cell_length_b 5.668 _cell_length_c 5.668 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCoCu3Se4 _chemical_formula_sum 'Zn1 Co1 Cu3 Se4' _cell_volume 182.058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.500 0.500 0.500 1.0 Co Co1 1 0.000 0.000 0.000 1.0 Cu Cu2 1 0.000 0.500 0.000 1.0 Cu Cu3 1 0.000 0.000 0.500 1.0 Cu Cu4 1 0.500 0.000 0.000 1.0 Se Se5 1 0.247 0.247 0.247 1.0 Se Se6 1 0.753 0.753 0.247 1.0 Se Se7 1 0.247 0.753 0.753 1.0 Se Se8 1 0.753 0.247 0.753 1.0 [/CIF]

Mg16UAl12

R3m

trigonal

Mg16UAl12 crystallizes in the trigonal R3m space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Mg(2), one Al(1), and four equivalent Al(3) atoms. In the second Mg site, Mg(2) is bonded in a 13-coordinate geometry to one Mg(4), two equivalent Mg(1), four equivalent Mg(5), one U(1), one Al(2), two equivalent Al(1), and two equivalent Al(3) atoms. In the third Mg site, Mg(3) is bonded in a 16-coordinate geometry to three equivalent Mg(4), one U(1), three equivalent Al(1), three equivalent Al(2), and six equivalent Al(3) atoms. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Mg(2), one Mg(3), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the fifth Mg site, Mg(5) is bonded in a 3-coordinate geometry to two equivalent Mg(2), two equivalent Al(2), and two equivalent Al(3) atoms. U(1) is bonded in a 13-coordinate geometry to one Mg(3), three equivalent Mg(2), three equivalent Al(1), and six equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(2), two equivalent Mg(4), one U(1), one Al(2), and two equivalent Al(1) atoms. In the second Al site, Al(2) is bonded in a 11-coordinate geometry to one Mg(2), one Mg(3), two equivalent Mg(4), four equivalent Mg(5), one Al(1), and two equivalent Al(3) atoms. In the third Al site, Al(3) is bonded in a distorted q6 geometry to one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(1), two equivalent Mg(5), one U(1), one Al(2), and two equivalent Al(3) atoms.

Mg16UAl12 crystallizes in the trigonal R3m space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Mg(2), one Al(1), and four equivalent Al(3) atoms. Both Mg(1)-Mg(2) bond lengths are 3.31 Å. The Mg(1)-Al(1) bond length is 2.85 Å. There are two shorter (2.96 Å) and two longer (3.22 Å) Mg(1)-Al(3) bond lengths. In the second Mg site, Mg(2) is bonded in a 13-coordinate geometry to one Mg(4), two equivalent Mg(1), four equivalent Mg(5), one U(1), one Al(2), two equivalent Al(1), and two equivalent Al(3) atoms. The Mg(2)-Mg(4) bond length is 3.39 Å. There are two shorter (3.13 Å) and two longer (3.15 Å) Mg(2)-Mg(5) bond lengths. The Mg(2)-U(1) bond length is 3.13 Å. The Mg(2)-Al(2) bond length is 2.82 Å. Both Mg(2)-Al(1) bond lengths are 3.03 Å. Both Mg(2)-Al(3) bond lengths are 3.10 Å. In the third Mg site, Mg(3) is bonded in a 16-coordinate geometry to three equivalent Mg(4), one U(1), three equivalent Al(1), three equivalent Al(2), and six equivalent Al(3) atoms. All Mg(3)-Mg(4) bond lengths are 3.16 Å. The Mg(3)-U(1) bond length is 3.29 Å. All Mg(3)-Al(1) bond lengths are 3.17 Å. All Mg(3)-Al(2) bond lengths are 3.23 Å. All Mg(3)-Al(3) bond lengths are 3.19 Å. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Mg(2), one Mg(3), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. Both Mg(4)-Al(1) bond lengths are 3.12 Å. Both Mg(4)-Al(2) bond lengths are 3.11 Å. Both Mg(4)-Al(3) bond lengths are 3.06 Å. In the fifth Mg site, Mg(5) is bonded in a 3-coordinate geometry to two equivalent Mg(2), two equivalent Al(2), and two equivalent Al(3) atoms. There is one shorter (2.99 Å) and one longer (3.20 Å) Mg(5)-Al(2) bond length. There is one shorter (2.96 Å) and one longer (2.97 Å) Mg(5)-Al(3) bond length. U(1) is bonded in a 13-coordinate geometry to one Mg(3), three equivalent Mg(2), three equivalent Al(1), and six equivalent Al(3) atoms. All U(1)-Al(1) bond lengths are 3.18 Å. All U(1)-Al(3) bond lengths are 3.18 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(2), two equivalent Mg(4), one U(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 2.66 Å. Both Al(1)-Al(1) bond lengths are 2.74 Å. In the second Al site, Al(2) is bonded in a 11-coordinate geometry to one Mg(2), one Mg(3), two equivalent Mg(4), four equivalent Mg(5), one Al(1), and two equivalent Al(3) atoms. Both Al(2)-Al(3) bond lengths are 2.77 Å. In the third Al site, Al(3) is bonded in a distorted q6 geometry to one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(1), two equivalent Mg(5), one U(1), one Al(2), and two equivalent Al(3) atoms. There is one shorter (2.71 Å) and one longer (2.75 Å) Al(3)-Al(3) bond length.

[CIF] data_Mg16UAl12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.262 _cell_length_b 9.262 _cell_length_c 9.262 _cell_angle_alpha 110.466 _cell_angle_beta 110.466 _cell_angle_gamma 110.466 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg16UAl12 _chemical_formula_sum 'Mg16 U1 Al12' _cell_volume 587.980 _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 0.721 0.317 0.317 1.0 Mg Mg1 1 0.275 0.608 0.608 1.0 Mg Mg2 1 0.999 0.999 0.999 1.0 Mg Mg3 1 0.655 0.996 0.996 1.0 Mg Mg4 1 0.003 0.692 0.391 1.0 Mg Mg5 1 0.391 0.003 0.692 1.0 Mg Mg6 1 0.608 0.608 0.275 1.0 Mg Mg7 1 0.996 0.996 0.655 1.0 Mg Mg8 1 0.692 0.391 0.003 1.0 Mg Mg9 1 0.317 0.721 0.317 1.0 Mg Mg10 1 0.317 0.317 0.721 1.0 Mg Mg11 1 0.692 0.003 0.391 1.0 Mg Mg12 1 0.996 0.655 0.996 1.0 Mg Mg13 1 0.608 0.275 0.608 1.0 Mg Mg14 1 0.391 0.692 0.003 1.0 Mg Mg15 1 0.003 0.391 0.692 1.0 U U16 1 0.372 0.372 0.372 1.0 Al Al17 1 0.806 0.626 0.626 1.0 Al Al18 1 0.169 0.808 0.808 1.0 Al Al19 1 0.007 0.366 0.188 1.0 Al Al20 1 0.626 0.806 0.626 1.0 Al Al21 1 0.366 0.188 0.007 1.0 Al Al22 1 0.188 0.366 0.007 1.0 Al Al23 1 0.808 0.169 0.808 1.0 Al Al24 1 0.808 0.808 0.169 1.0 Al Al25 1 0.188 0.007 0.366 1.0 Al Al26 1 0.366 0.007 0.188 1.0 Al Al27 1 0.626 0.626 0.806 1.0 Al Al28 1 0.007 0.188 0.366 1.0 [/CIF]

Li3Sb

Fm-3m

cubic

Li3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 14-coordinate geometry to eight equivalent Li(2) and six equivalent Sb(1) atoms. In the second Li site, Li(2) is bonded to four equivalent Li(1) and four equivalent Sb(1) atoms to form a mixture of distorted corner, edge, and face-sharing LiLi4Sb4 tetrahedra. Sb(1) is bonded in a body-centered cubic geometry to six equivalent Li(1) and eight equivalent Li(2) atoms.

Li3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 14-coordinate geometry to eight equivalent Li(2) and six equivalent Sb(1) atoms. All Li(1)-Li(2) bond lengths are 2.83 Å. All Li(1)-Sb(1) bond lengths are 3.27 Å. In the second Li site, Li(2) is bonded to four equivalent Li(1) and four equivalent Sb(1) atoms to form a mixture of distorted corner, edge, and face-sharing LiLi4Sb4 tetrahedra. All Li(2)-Sb(1) bond lengths are 2.83 Å. Sb(1) is bonded in a body-centered cubic geometry to six equivalent Li(1) and eight equivalent Li(2) atoms.

[CIF] data_Li3Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.628 _cell_length_b 4.628 _cell_length_c 4.628 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Sb _chemical_formula_sum 'Li3 Sb1' _cell_volume 70.090 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.500 0.500 1.0 Li Li1 1 0.250 0.250 0.250 1.0 Li Li2 1 0.750 0.750 0.750 1.0 Sb Sb3 1 0.000 0.000 0.000 1.0 [/CIF]

Mo4Ni2N

Fd-3m

cubic

Mo4Ni2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) atoms. In the second Mo site, Mo(1) is bonded in a 2-coordinate geometry to four equivalent Ni(1) and two equivalent N(1) atoms. Ni(1) is bonded in a 12-coordinate geometry to three equivalent Mo(2), six equivalent Mo(1), and three equivalent Ni(1) atoms. N(1) is bonded to six equivalent Mo(1) atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 43°.

Mo4Ni2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) atoms. All Mo(2)-Ni(1) bond lengths are 2.45 Å. In the second Mo site, Mo(1) is bonded in a 2-coordinate geometry to four equivalent Ni(1) and two equivalent N(1) atoms. There are two shorter (2.66 Å) and two longer (2.83 Å) Mo(1)-Ni(1) bond lengths. Both Mo(1)-N(1) bond lengths are 2.14 Å. Ni(1) is bonded in a 12-coordinate geometry to three equivalent Mo(2), six equivalent Mo(1), and three equivalent Ni(1) atoms. All Ni(1)-Ni(1) bond lengths are 2.70 Å. N(1) is bonded to six equivalent Mo(1) atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 43°.

[CIF] data_Ni2Mo4N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.972 _cell_length_b 7.972 _cell_length_c 7.972 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2Mo4N _chemical_formula_sum 'Ni8 Mo16 N4' _cell_volume 358.191 _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 Ni Ni0 1 0.996 0.335 0.335 1.0 Ni Ni1 1 0.915 0.915 0.915 1.0 Ni Ni2 1 0.335 0.335 0.996 1.0 Ni Ni3 1 0.915 0.915 0.254 1.0 Ni Ni4 1 0.254 0.915 0.915 1.0 Ni Ni5 1 0.335 0.996 0.335 1.0 Ni Ni6 1 0.915 0.254 0.915 1.0 Ni Ni7 1 0.335 0.335 0.335 1.0 Mo Mo8 1 0.305 0.695 0.695 1.0 Mo Mo9 1 0.125 0.125 0.625 1.0 Mo Mo10 1 0.555 0.555 0.945 1.0 Mo Mo11 1 0.305 0.695 0.305 1.0 Mo Mo12 1 0.305 0.305 0.695 1.0 Mo Mo13 1 0.695 0.305 0.305 1.0 Mo Mo14 1 0.945 0.945 0.555 1.0 Mo Mo15 1 0.945 0.555 0.945 1.0 Mo Mo16 1 0.945 0.555 0.555 1.0 Mo Mo17 1 0.555 0.945 0.945 1.0 Mo Mo18 1 0.125 0.125 0.125 1.0 Mo Mo19 1 0.695 0.695 0.305 1.0 Mo Mo20 1 0.695 0.305 0.695 1.0 Mo Mo21 1 0.555 0.945 0.555 1.0 Mo Mo22 1 0.625 0.125 0.125 1.0 Mo Mo23 1 0.125 0.625 0.125 1.0 N N24 1 0.625 0.125 0.625 1.0 N N25 1 0.625 0.625 0.125 1.0 N N26 1 0.125 0.625 0.625 1.0 N N27 1 0.625 0.625 0.625 1.0 [/CIF]

Al4Cu2Mg8Si7

Pm

monoclinic

Al4Cu2Mg8Si7 crystallizes in the monoclinic Pm space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Si(4), one Si(5), and two equivalent Si(2) atoms to form distorted MgSi4 tetrahedra that share a cornercorner with one Mg(2)Si4 tetrahedra, a cornercorner with one Al(4)Si4 tetrahedra, and corners with two equivalent Mg(1)Si4 tetrahedra. In the second Mg site, Mg(2) is bonded to one Si(4), one Si(6), and two equivalent Si(3) atoms to form distorted MgSi4 tetrahedra that share a cornercorner with one Mg(1)Si4 tetrahedra, a cornercorner with one Al(4)Si4 tetrahedra, and corners with two equivalent Mg(2)Si4 tetrahedra. In the third Mg site, Mg(3) is bonded in a 7-coordinate geometry to two equivalent Cu(2), one Si(1), two equivalent Si(5), and two equivalent Si(7) atoms. In the fourth Mg site, Mg(4) is bonded in a 7-coordinate geometry to two equivalent Cu(2), one Si(2), two equivalent Si(5), and two equivalent Si(6) atoms. In the fifth Mg site, Mg(5) is bonded in a 7-coordinate geometry to two equivalent Cu(2), one Si(3), two equivalent Si(6), and two equivalent Si(7) atoms. In the sixth Mg site, Mg(6) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(4), and two equivalent Si(5) atoms. In the seventh Mg site, Mg(7) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(4), and two equivalent Si(6) atoms. In the eighth Mg site, Mg(8) is bonded in a 5-coordinate geometry to one Si(2), two equivalent Si(4), and two equivalent Si(7) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), one Si(1), one Si(2), and one Si(3) atom. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(5), one Si(5), one Si(6), and one Si(7) atom. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to two equivalent Cu(1), one Si(5), and two equivalent Si(3) atoms. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to two equivalent Cu(1), one Si(6), two equivalent Si(1), and two equivalent Si(2) atoms. In the third Al site, Al(3) is bonded in a 7-coordinate geometry to two equivalent Cu(1), one Si(7), two equivalent Si(2), and two equivalent Si(3) atoms. In the fourth Al site, Al(4) is bonded to one Si(4), one Si(7), and two equivalent Si(1) atoms to form distorted AlSi4 tetrahedra that share a cornercorner with one Mg(1)Si4 tetrahedra, a cornercorner with one Mg(2)Si4 tetrahedra, and corners with two equivalent Al(4)Si4 tetrahedra. There are seven inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to one Mg(3), one Mg(7), one Cu(1), two equivalent Al(2), and two equivalent Al(4) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(4), one Mg(8), two equivalent Mg(1), one Cu(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(5), one Mg(6), two equivalent Mg(2), one Cu(1), two equivalent Al(1), and two equivalent Al(3) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(2), two equivalent Mg(6), two equivalent Mg(7), two equivalent Mg(8), and one Al(4) atom. In the fifth Si site, Si(5) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), one Cu(2), and one Al(1) atom. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(7), one Cu(2), and one Al(2) atom. In the seventh Si site, Si(7) is bonded in a 9-coordinate geometry to two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(8), one Cu(2), one Al(3), and one Al(4) atom.

Al4Cu2Mg8Si7 crystallizes in the monoclinic Pm space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Si(4), one Si(5), and two equivalent Si(2) atoms to form distorted MgSi4 tetrahedra that share a cornercorner with one Mg(2)Si4 tetrahedra, a cornercorner with one Al(4)Si4 tetrahedra, and corners with two equivalent Mg(1)Si4 tetrahedra. The Mg(1)-Si(4) bond length is 2.65 Å. The Mg(1)-Si(5) bond length is 2.71 Å. Both Mg(1)-Si(2) bond lengths are 2.65 Å. In the second Mg site, Mg(2) is bonded to one Si(4), one Si(6), and two equivalent Si(3) atoms to form distorted MgSi4 tetrahedra that share a cornercorner with one Mg(1)Si4 tetrahedra, a cornercorner with one Al(4)Si4 tetrahedra, and corners with two equivalent Mg(2)Si4 tetrahedra. The Mg(2)-Si(4) bond length is 2.67 Å. The Mg(2)-Si(6) bond length is 2.71 Å. Both Mg(2)-Si(3) bond lengths are 2.65 Å. In the third Mg site, Mg(3) is bonded in a 7-coordinate geometry to two equivalent Cu(2), one Si(1), two equivalent Si(5), and two equivalent Si(7) atoms. Both Mg(3)-Cu(2) bond lengths are 2.69 Å. The Mg(3)-Si(1) bond length is 2.64 Å. Both Mg(3)-Si(5) bond lengths are 2.84 Å. Both Mg(3)-Si(7) bond lengths are 2.97 Å. In the fourth Mg site, Mg(4) is bonded in a 7-coordinate geometry to two equivalent Cu(2), one Si(2), two equivalent Si(5), and two equivalent Si(6) atoms. Both Mg(4)-Cu(2) bond lengths are 2.70 Å. The Mg(4)-Si(2) bond length is 2.75 Å. Both Mg(4)-Si(5) bond lengths are 3.07 Å. Both Mg(4)-Si(6) bond lengths are 2.83 Å. In the fifth Mg site, Mg(5) is bonded in a 7-coordinate geometry to two equivalent Cu(2), one Si(3), two equivalent Si(6), and two equivalent Si(7) atoms. Both Mg(5)-Cu(2) bond lengths are 2.71 Å. The Mg(5)-Si(3) bond length is 2.73 Å. Both Mg(5)-Si(6) bond lengths are 3.05 Å. Both Mg(5)-Si(7) bond lengths are 2.84 Å. In the sixth Mg site, Mg(6) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(4), and two equivalent Si(5) atoms. The Mg(6)-Si(3) bond length is 2.83 Å. Both Mg(6)-Si(4) bond lengths are 2.95 Å. Both Mg(6)-Si(5) bond lengths are 2.82 Å. In the seventh Mg site, Mg(7) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(4), and two equivalent Si(6) atoms. The Mg(7)-Si(1) bond length is 2.66 Å. Both Mg(7)-Si(4) bond lengths are 2.92 Å. Both Mg(7)-Si(6) bond lengths are 2.81 Å. In the eighth Mg site, Mg(8) is bonded in a 5-coordinate geometry to one Si(2), two equivalent Si(4), and two equivalent Si(7) atoms. The Mg(8)-Si(2) bond length is 2.83 Å. Both Mg(8)-Si(4) bond lengths are 2.87 Å. Both Mg(8)-Si(7) bond lengths are 2.79 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), one Si(1), one Si(2), and one Si(3) atom. Both Cu(1)-Al(1) bond lengths are 2.66 Å. Both Cu(1)-Al(2) bond lengths are 2.66 Å. Both Cu(1)-Al(3) bond lengths are 2.94 Å. The Cu(1)-Si(1) bond length is 2.30 Å. The Cu(1)-Si(2) bond length is 2.33 Å. The Cu(1)-Si(3) bond length is 2.33 Å. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(5), one Si(5), one Si(6), and one Si(7) atom. The Cu(2)-Si(5) bond length is 2.39 Å. The Cu(2)-Si(6) bond length is 2.37 Å. The Cu(2)-Si(7) bond length is 2.37 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to two equivalent Cu(1), one Si(5), and two equivalent Si(3) atoms. The Al(1)-Si(5) bond length is 2.57 Å. Both Al(1)-Si(3) bond lengths are 2.75 Å. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to two equivalent Cu(1), one Si(6), two equivalent Si(1), and two equivalent Si(2) atoms. The Al(2)-Si(6) bond length is 2.59 Å. Both Al(2)-Si(1) bond lengths are 2.98 Å. Both Al(2)-Si(2) bond lengths are 2.87 Å. In the third Al site, Al(3) is bonded in a 7-coordinate geometry to two equivalent Cu(1), one Si(7), two equivalent Si(2), and two equivalent Si(3) atoms. The Al(3)-Si(7) bond length is 2.62 Å. Both Al(3)-Si(2) bond lengths are 2.80 Å. Both Al(3)-Si(3) bond lengths are 2.93 Å. In the fourth Al site, Al(4) is bonded to one Si(4), one Si(7), and two equivalent Si(1) atoms to form distorted AlSi4 tetrahedra that share a cornercorner with one Mg(1)Si4 tetrahedra, a cornercorner with one Mg(2)Si4 tetrahedra, and corners with two equivalent Al(4)Si4 tetrahedra. The Al(4)-Si(4) bond length is 2.53 Å. The Al(4)-Si(7) bond length is 2.57 Å. Both Al(4)-Si(1) bond lengths are 2.52 Å. There are seven inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to one Mg(3), one Mg(7), one Cu(1), two equivalent Al(2), and two equivalent Al(4) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(4), one Mg(8), two equivalent Mg(1), one Cu(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(5), one Mg(6), two equivalent Mg(2), one Cu(1), two equivalent Al(1), and two equivalent Al(3) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(2), two equivalent Mg(6), two equivalent Mg(7), two equivalent Mg(8), and one Al(4) atom. In the fifth Si site, Si(5) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), one Cu(2), and one Al(1) atom. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(7), one Cu(2), and one Al(2) atom. In the seventh Si site, Si(7) is bonded in a 9-coordinate geometry to two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(8), one Cu(2), one Al(3), and one Al(4) atom.

[CIF] data_Mg8Al4Cu2Si7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.980 _cell_length_b 10.414 _cell_length_c 10.469 _cell_angle_alpha 60.535 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg8Al4Cu2Si7 _chemical_formula_sum 'Mg8 Al4 Cu2 Si7' _cell_volume 377.739 _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 0.253 0.749 1.0 Mg Mg1 1 0.000 0.750 0.999 1.0 Mg Mg2 1 0.500 0.141 0.378 1.0 Mg Mg3 1 0.500 0.380 0.481 1.0 Mg Mg4 1 0.500 0.476 0.141 1.0 Mg Mg5 1 0.500 0.001 0.797 1.0 Mg Mg6 1 0.500 0.796 0.200 1.0 Mg Mg7 1 0.500 0.202 0.004 1.0 Al Al8 1 0.000 0.849 0.657 1.0 Al Al9 1 0.000 0.631 0.512 1.0 Al Al10 1 0.000 0.495 0.864 1.0 Al Al11 1 0.000 0.002 0.246 1.0 Cu Cu12 1 0.500 0.686 0.646 1.0 Cu Cu13 1 0.000 0.332 0.336 1.0 Si Si14 1 0.500 0.875 0.406 1.0 Si Si15 1 0.500 0.437 0.712 1.0 Si Si16 1 0.500 0.704 0.859 1.0 Si Si17 1 0.000 0.004 0.003 1.0 Si Si18 1 0.000 0.125 0.579 1.0 Si Si19 1 0.000 0.577 0.295 1.0 Si Si20 1 0.000 0.283 0.137 1.0 [/CIF]

Na2Ga2GeS6

Fdd2

orthorhombic

Na2Ga2GeS6 crystallizes in the orthorhombic Fdd2 space group. Na(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), and two equivalent S(3) atoms. Ga(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form GaS4 tetrahedra that share corners with two equivalent Ga(1)S4 tetrahedra and corners with two equivalent Ge(1)S4 tetrahedra. Ge(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form GeS4 tetrahedra that share corners with four equivalent Ga(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Ga(1), and one Ge(1) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Na(1) and two equivalent Ga(1) atoms. In the third S site, S(3) is bonded to two equivalent Na(1), one Ga(1), and one Ge(1) atom to form corner-sharing SNa2GaGe tetrahedra.

Na2Ga2GeS6 crystallizes in the orthorhombic Fdd2 space group. Na(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), and two equivalent S(3) atoms. The Na(1)-S(1) bond length is 2.96 Å. The Na(1)-S(2) bond length is 2.84 Å. There is one shorter (2.81 Å) and one longer (2.85 Å) Na(1)-S(3) bond length. Ga(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form GaS4 tetrahedra that share corners with two equivalent Ga(1)S4 tetrahedra and corners with two equivalent Ge(1)S4 tetrahedra. The Ga(1)-S(1) bond length is 2.33 Å. The Ga(1)-S(3) bond length is 2.32 Å. There is one shorter (2.27 Å) and one longer (2.29 Å) Ga(1)-S(2) bond length. Ge(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form GeS4 tetrahedra that share corners with four equivalent Ga(1)S4 tetrahedra. Both Ge(1)-S(1) bond lengths are 2.23 Å. Both Ge(1)-S(3) bond lengths are 2.25 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Ga(1), and one Ge(1) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Na(1) and two equivalent Ga(1) atoms. In the third S site, S(3) is bonded to two equivalent Na(1), one Ga(1), and one Ge(1) atom to form corner-sharing SNa2GaGe tetrahedra.

[CIF] data_Na2Ga2GeS6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.119 _cell_length_b 12.079 _cell_length_c 7.314 _cell_angle_alpha 81.114 _cell_angle_beta 65.465 _cell_angle_gamma 33.422 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Ga2GeS6 _chemical_formula_sum 'Na4 Ga4 Ge2 S12' _cell_volume 536.345 _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 0.532 0.877 0.302 1.0 Na Na1 1 0.288 0.302 0.877 1.0 Na Na2 1 0.948 0.962 0.718 1.0 Na Na3 1 0.373 0.718 0.962 1.0 Ga Ga4 1 0.948 0.284 0.825 1.0 Ga Ga5 1 0.943 0.825 0.284 1.0 Ga Ga6 1 0.425 0.307 0.302 1.0 Ga Ga7 1 0.966 0.302 0.307 1.0 Ge Ge8 1 0.917 0.583 0.583 1.0 Ge Ge9 1 0.667 0.333 0.333 1.0 S S10 1 0.713 0.638 0.880 1.0 S S11 1 0.769 0.880 0.638 1.0 S S12 1 0.370 0.481 0.537 1.0 S S13 1 0.612 0.537 0.481 1.0 S S14 1 0.151 0.075 0.471 1.0 S S15 1 0.303 0.471 0.075 1.0 S S16 1 0.779 0.947 0.099 1.0 S S17 1 0.175 0.099 0.947 1.0 S S18 1 0.721 0.323 0.997 1.0 S S19 1 0.959 0.997 0.323 1.0 S S20 1 0.253 0.291 0.529 1.0 S S21 1 0.927 0.529 0.291 1.0 [/CIF]

HgGa2Te4

P1

triclinic

HgGa2Te4 crystallizes in the triclinic P1 space group. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one Te(10), one Te(13), one Te(7), and one Te(8) atom to form HgTe4 tetrahedra that share a cornercorner with one Ga(2)Te4 tetrahedra, a cornercorner with one Ga(5)Te4 tetrahedra, a cornercorner with one Ga(6)Te4 tetrahedra, a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Ga(3)Te4 tetrahedra, and corners with two equivalent Ga(4)Te4 tetrahedra. In the second Hg site, Hg(2) is bonded to one Te(1), one Te(11), one Te(12), and one Te(2) atom to form HgTe4 tetrahedra that share a cornercorner with one Ga(1)Te4 tetrahedra, a cornercorner with one Ga(3)Te4 tetrahedra, a cornercorner with one Ga(4)Te4 tetrahedra, a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Ga(5)Te4 tetrahedra, and corners with two equivalent Ga(6)Te4 tetrahedra. In the third Hg site, Hg(3) is bonded to one Te(14), one Te(15), one Te(3), and one Te(5) atom to form HgTe4 tetrahedra that share a cornercorner with one Ga(2)Te4 tetrahedra, a cornercorner with one Ga(5)Te4 tetrahedra, a cornercorner with one Ga(6)Te4 tetrahedra, a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Ga(1)Te4 tetrahedra, and corners with two equivalent Ga(7)Te4 tetrahedra. In the fourth Hg site, Hg(4) is bonded to one Te(16), one Te(4), one Te(6), and one Te(9) atom to form HgTe4 tetrahedra that share a cornercorner with one Ga(1)Te4 tetrahedra, a cornercorner with one Ga(3)Te4 tetrahedra, a cornercorner with one Ga(4)Te4 tetrahedra, a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Ga(2)Te4 tetrahedra, and corners with two equivalent Ga(8)Te4 tetrahedra. There are eight inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Te(14), one Te(2), one Te(3), and one Te(4) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(2)Te4 tetrahedra, a cornercorner with one Hg(4)Te4 tetrahedra, a cornercorner with one Ga(5)Te4 tetrahedra, a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Hg(3)Te4 tetrahedra, and corners with two equivalent Ga(7)Te4 tetrahedra. In the second Ga site, Ga(2) is bonded to one Te(16), one Te(5), one Te(6), and one Te(8) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(1)Te4 tetrahedra, a cornercorner with one Hg(3)Te4 tetrahedra, a cornercorner with one Ga(3)Te4 tetrahedra, a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Hg(4)Te4 tetrahedra, and corners with two equivalent Ga(8)Te4 tetrahedra. In the third Ga site, Ga(3) is bonded to one Te(1), one Te(7), one Te(8), and one Te(9) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(2)Te4 tetrahedra, a cornercorner with one Hg(4)Te4 tetrahedra, a cornercorner with one Ga(2)Te4 tetrahedra, a cornercorner with one Ga(5)Te4 tetrahedra, a cornercorner with one Ga(6)Te4 tetrahedra, corners with two equivalent Hg(1)Te4 tetrahedra, and corners with two equivalent Ga(4)Te4 tetrahedra. In the fourth Ga site, Ga(4) is bonded to one Te(10), one Te(12), one Te(7), and one Te(9) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(2)Te4 tetrahedra, a cornercorner with one Hg(4)Te4 tetrahedra, a cornercorner with one Ga(5)Te4 tetrahedra, a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Hg(1)Te4 tetrahedra, and corners with two equivalent Ga(3)Te4 tetrahedra. In the fifth Ga site, Ga(5) is bonded to one Te(1), one Te(12), one Te(13), and one Te(14) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(1)Te4 tetrahedra, a cornercorner with one Hg(3)Te4 tetrahedra, a cornercorner with one Ga(1)Te4 tetrahedra, a cornercorner with one Ga(3)Te4 tetrahedra, a cornercorner with one Ga(4)Te4 tetrahedra, corners with two equivalent Hg(2)Te4 tetrahedra, and corners with two equivalent Ga(6)Te4 tetrahedra. In the sixth Ga site, Ga(6) is bonded to one Te(1), one Te(11), one Te(13), and one Te(15) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(1)Te4 tetrahedra, a cornercorner with one Hg(3)Te4 tetrahedra, a cornercorner with one Ga(3)Te4 tetrahedra, a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Hg(2)Te4 tetrahedra, and corners with two equivalent Ga(5)Te4 tetrahedra. In the seventh Ga site, Ga(7) is bonded to one Te(15), one Te(16), one Te(2), and one Te(3) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(2)Te4 tetrahedra, a cornercorner with one Hg(4)Te4 tetrahedra, a cornercorner with one Ga(2)Te4 tetrahedra, a cornercorner with one Ga(6)Te4 tetrahedra, a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Hg(3)Te4 tetrahedra, and corners with two equivalent Ga(1)Te4 tetrahedra. In the eighth Ga site, Ga(8) is bonded to one Te(10), one Te(16), one Te(4), and one Te(5) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(1)Te4 tetrahedra, a cornercorner with one Hg(3)Te4 tetrahedra, a cornercorner with one Ga(1)Te4 tetrahedra, a cornercorner with one Ga(4)Te4 tetrahedra, a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Hg(4)Te4 tetrahedra, and corners with two equivalent Ga(2)Te4 tetrahedra. There are sixteen inequivalent Te sites. In the first Te site, Te(1) is bonded in a tetrahedral geometry to one Hg(2), one Ga(3), one Ga(5), and one Ga(6) atom. In the second Te site, Te(2) is bonded in a trigonal non-coplanar geometry to one Hg(2), one Ga(1), and one Ga(7) atom. In the third Te site, Te(3) is bonded in a trigonal non-coplanar geometry to one Hg(3), one Ga(1), and one Ga(7) atom. In the fourth Te site, Te(4) is bonded in a trigonal non-coplanar geometry to one Hg(4), one Ga(1), and one Ga(8) atom. In the fifth Te site, Te(5) is bonded in a distorted trigonal non-coplanar geometry to one Hg(3), one Ga(2), and one Ga(8) atom. In the sixth Te site, Te(6) is bonded in a water-like geometry to one Hg(4) and one Ga(2) atom. In the seventh Te site, Te(7) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(3), and one Ga(4) atom. In the eighth Te site, Te(8) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(2), and one Ga(3) atom. In the ninth Te site, Te(9) is bonded in a trigonal non-coplanar geometry to one Hg(4), one Ga(3), and one Ga(4) atom. In the tenth Te site, Te(10) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(4), and one Ga(8) atom. In the eleventh Te site, Te(11) is bonded in a water-like geometry to one Hg(2) and one Ga(6) atom. In the twelfth Te site, Te(12) is bonded in a trigonal non-coplanar geometry to one Hg(2), one Ga(4), and one Ga(5) atom. In the thirteenth Te site, Te(13) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(5), and one Ga(6) atom. In the fourteenth Te site, Te(14) is bonded in a trigonal non-coplanar geometry to one Hg(3), one Ga(1), and one Ga(5) atom. In the fifteenth Te site, Te(15) is bonded in a trigonal non-coplanar geometry to one Hg(3), one Ga(6), and one Ga(7) atom. In the sixteenth Te site, Te(16) is bonded in a tetrahedral geometry to one Hg(4), one Ga(2), one Ga(7), and one Ga(8) atom.

HgGa2Te4 crystallizes in the triclinic P1 space group. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one Te(10), one Te(13), one Te(7), and one Te(8) atom to form HgTe4 tetrahedra that share a cornercorner with one Ga(2)Te4 tetrahedra, a cornercorner with one Ga(5)Te4 tetrahedra, a cornercorner with one Ga(6)Te4 tetrahedra, a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Ga(3)Te4 tetrahedra, and corners with two equivalent Ga(4)Te4 tetrahedra. The Hg(1)-Te(10) bond length is 2.86 Å. The Hg(1)-Te(13) bond length is 2.87 Å. The Hg(1)-Te(7) bond length is 2.92 Å. The Hg(1)-Te(8) bond length is 2.84 Å. In the second Hg site, Hg(2) is bonded to one Te(1), one Te(11), one Te(12), and one Te(2) atom to form HgTe4 tetrahedra that share a cornercorner with one Ga(1)Te4 tetrahedra, a cornercorner with one Ga(3)Te4 tetrahedra, a cornercorner with one Ga(4)Te4 tetrahedra, a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Ga(5)Te4 tetrahedra, and corners with two equivalent Ga(6)Te4 tetrahedra. The Hg(2)-Te(1) bond length is 3.04 Å. The Hg(2)-Te(11) bond length is 2.76 Å. The Hg(2)-Te(12) bond length is 2.87 Å. The Hg(2)-Te(2) bond length is 2.85 Å. In the third Hg site, Hg(3) is bonded to one Te(14), one Te(15), one Te(3), and one Te(5) atom to form HgTe4 tetrahedra that share a cornercorner with one Ga(2)Te4 tetrahedra, a cornercorner with one Ga(5)Te4 tetrahedra, a cornercorner with one Ga(6)Te4 tetrahedra, a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Ga(1)Te4 tetrahedra, and corners with two equivalent Ga(7)Te4 tetrahedra. The Hg(3)-Te(14) bond length is 2.85 Å. The Hg(3)-Te(15) bond length is 2.90 Å. The Hg(3)-Te(3) bond length is 2.88 Å. The Hg(3)-Te(5) bond length is 2.86 Å. In the fourth Hg site, Hg(4) is bonded to one Te(16), one Te(4), one Te(6), and one Te(9) atom to form HgTe4 tetrahedra that share a cornercorner with one Ga(1)Te4 tetrahedra, a cornercorner with one Ga(3)Te4 tetrahedra, a cornercorner with one Ga(4)Te4 tetrahedra, a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Ga(2)Te4 tetrahedra, and corners with two equivalent Ga(8)Te4 tetrahedra. The Hg(4)-Te(16) bond length is 2.98 Å. The Hg(4)-Te(4) bond length is 2.87 Å. The Hg(4)-Te(6) bond length is 2.76 Å. The Hg(4)-Te(9) bond length is 2.91 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Te(14), one Te(2), one Te(3), and one Te(4) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(2)Te4 tetrahedra, a cornercorner with one Hg(4)Te4 tetrahedra, a cornercorner with one Ga(5)Te4 tetrahedra, a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Hg(3)Te4 tetrahedra, and corners with two equivalent Ga(7)Te4 tetrahedra. The Ga(1)-Te(14) bond length is 2.69 Å. The Ga(1)-Te(2) bond length is 2.66 Å. The Ga(1)-Te(3) bond length is 2.71 Å. The Ga(1)-Te(4) bond length is 2.69 Å. In the second Ga site, Ga(2) is bonded to one Te(16), one Te(5), one Te(6), and one Te(8) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(1)Te4 tetrahedra, a cornercorner with one Hg(3)Te4 tetrahedra, a cornercorner with one Ga(3)Te4 tetrahedra, a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Hg(4)Te4 tetrahedra, and corners with two equivalent Ga(8)Te4 tetrahedra. The Ga(2)-Te(16) bond length is 2.86 Å. The Ga(2)-Te(5) bond length is 2.71 Å. The Ga(2)-Te(6) bond length is 2.57 Å. The Ga(2)-Te(8) bond length is 2.69 Å. In the third Ga site, Ga(3) is bonded to one Te(1), one Te(7), one Te(8), and one Te(9) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(2)Te4 tetrahedra, a cornercorner with one Hg(4)Te4 tetrahedra, a cornercorner with one Ga(2)Te4 tetrahedra, a cornercorner with one Ga(5)Te4 tetrahedra, a cornercorner with one Ga(6)Te4 tetrahedra, corners with two equivalent Hg(1)Te4 tetrahedra, and corners with two equivalent Ga(4)Te4 tetrahedra. The Ga(3)-Te(1) bond length is 2.76 Å. The Ga(3)-Te(7) bond length is 2.70 Å. The Ga(3)-Te(8) bond length is 2.68 Å. The Ga(3)-Te(9) bond length is 2.71 Å. In the fourth Ga site, Ga(4) is bonded to one Te(10), one Te(12), one Te(7), and one Te(9) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(2)Te4 tetrahedra, a cornercorner with one Hg(4)Te4 tetrahedra, a cornercorner with one Ga(5)Te4 tetrahedra, a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Hg(1)Te4 tetrahedra, and corners with two equivalent Ga(3)Te4 tetrahedra. The Ga(4)-Te(10) bond length is 2.69 Å. The Ga(4)-Te(12) bond length is 2.69 Å. The Ga(4)-Te(7) bond length is 2.71 Å. The Ga(4)-Te(9) bond length is 2.73 Å. In the fifth Ga site, Ga(5) is bonded to one Te(1), one Te(12), one Te(13), and one Te(14) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(1)Te4 tetrahedra, a cornercorner with one Hg(3)Te4 tetrahedra, a cornercorner with one Ga(1)Te4 tetrahedra, a cornercorner with one Ga(3)Te4 tetrahedra, a cornercorner with one Ga(4)Te4 tetrahedra, corners with two equivalent Hg(2)Te4 tetrahedra, and corners with two equivalent Ga(6)Te4 tetrahedra. The Ga(5)-Te(1) bond length is 2.74 Å. The Ga(5)-Te(12) bond length is 2.65 Å. The Ga(5)-Te(13) bond length is 2.66 Å. The Ga(5)-Te(14) bond length is 2.69 Å. In the sixth Ga site, Ga(6) is bonded to one Te(1), one Te(11), one Te(13), and one Te(15) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(1)Te4 tetrahedra, a cornercorner with one Hg(3)Te4 tetrahedra, a cornercorner with one Ga(3)Te4 tetrahedra, a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Hg(2)Te4 tetrahedra, and corners with two equivalent Ga(5)Te4 tetrahedra. The Ga(6)-Te(1) bond length is 2.80 Å. The Ga(6)-Te(11) bond length is 2.57 Å. The Ga(6)-Te(13) bond length is 2.69 Å. The Ga(6)-Te(15) bond length is 2.70 Å. In the seventh Ga site, Ga(7) is bonded to one Te(15), one Te(16), one Te(2), and one Te(3) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(2)Te4 tetrahedra, a cornercorner with one Hg(4)Te4 tetrahedra, a cornercorner with one Ga(2)Te4 tetrahedra, a cornercorner with one Ga(6)Te4 tetrahedra, a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Hg(3)Te4 tetrahedra, and corners with two equivalent Ga(1)Te4 tetrahedra. The Ga(7)-Te(15) bond length is 2.67 Å. The Ga(7)-Te(16) bond length is 2.73 Å. The Ga(7)-Te(2) bond length is 2.65 Å. The Ga(7)-Te(3) bond length is 2.65 Å. In the eighth Ga site, Ga(8) is bonded to one Te(10), one Te(16), one Te(4), and one Te(5) atom to form GaTe4 tetrahedra that share a cornercorner with one Hg(1)Te4 tetrahedra, a cornercorner with one Hg(3)Te4 tetrahedra, a cornercorner with one Ga(1)Te4 tetrahedra, a cornercorner with one Ga(4)Te4 tetrahedra, a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Hg(4)Te4 tetrahedra, and corners with two equivalent Ga(2)Te4 tetrahedra. The Ga(8)-Te(10) bond length is 2.70 Å. The Ga(8)-Te(16) bond length is 2.77 Å. The Ga(8)-Te(4) bond length is 2.68 Å. The Ga(8)-Te(5) bond length is 2.68 Å. There are sixteen inequivalent Te sites. In the first Te site, Te(1) is bonded in a tetrahedral geometry to one Hg(2), one Ga(3), one Ga(5), and one Ga(6) atom. In the second Te site, Te(2) is bonded in a trigonal non-coplanar geometry to one Hg(2), one Ga(1), and one Ga(7) atom. In the third Te site, Te(3) is bonded in a trigonal non-coplanar geometry to one Hg(3), one Ga(1), and one Ga(7) atom. In the fourth Te site, Te(4) is bonded in a trigonal non-coplanar geometry to one Hg(4), one Ga(1), and one Ga(8) atom. In the fifth Te site, Te(5) is bonded in a distorted trigonal non-coplanar geometry to one Hg(3), one Ga(2), and one Ga(8) atom. In the sixth Te site, Te(6) is bonded in a water-like geometry to one Hg(4) and one Ga(2) atom. In the seventh Te site, Te(7) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(3), and one Ga(4) atom. In the eighth Te site, Te(8) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(2), and one Ga(3) atom. In the ninth Te site, Te(9) is bonded in a trigonal non-coplanar geometry to one Hg(4), one Ga(3), and one Ga(4) atom. In the tenth Te site, Te(10) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(4), and one Ga(8) atom. In the eleventh Te site, Te(11) is bonded in a water-like geometry to one Hg(2) and one Ga(6) atom. In the twelfth Te site, Te(12) is bonded in a trigonal non-coplanar geometry to one Hg(2), one Ga(4), and one Ga(5) atom. In the thirteenth Te site, Te(13) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(5), and one Ga(6) atom. In the fourteenth Te site, Te(14) is bonded in a trigonal non-coplanar geometry to one Hg(3), one Ga(1), and one Ga(5) atom. In the fifteenth Te site, Te(15) is bonded in a trigonal non-coplanar geometry to one Hg(3), one Ga(6), and one Ga(7) atom. In the sixteenth Te site, Te(16) is bonded in a tetrahedral geometry to one Hg(4), one Ga(2), one Ga(7), and one Ga(8) atom.

[CIF] data_Ga2HgTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.532 _cell_length_b 8.829 _cell_length_c 14.440 _cell_angle_alpha 89.995 _cell_angle_beta 100.884 _cell_angle_gamma 90.108 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2HgTe4 _chemical_formula_sum 'Ga8 Hg4 Te16' _cell_volume 942.939 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.991 0.745 0.501 1.0 Ga Ga1 1 0.769 0.234 0.755 1.0 Ga Ga2 1 0.500 0.248 0.993 1.0 Ga Ga3 1 0.509 0.755 0.997 1.0 Ga Ga4 1 0.755 0.987 0.248 1.0 Ga Ga5 1 0.227 0.259 0.248 1.0 Ga Ga6 1 0.496 0.504 0.494 1.0 Ga Ga7 1 0.753 0.764 0.748 1.0 Hg Hg8 1 0.993 0.004 0.000 1.0 Hg Hg9 1 0.781 0.519 0.254 1.0 Hg Hg10 1 0.507 0.997 0.501 1.0 Hg Hg11 1 0.216 0.493 0.749 1.0 Te Te12 1 0.557 0.239 0.187 1.0 Te Te13 1 0.825 0.482 0.454 1.0 Te Te14 1 0.293 0.738 0.425 1.0 Te Te15 1 0.069 0.785 0.689 1.0 Te Te16 1 0.536 0.002 0.701 1.0 Te Te17 1 0.057 0.221 0.685 1.0 Te Te18 1 0.319 0.999 0.919 1.0 Te Te19 1 0.821 0.284 0.941 1.0 Te Te20 1 0.300 0.503 0.954 1.0 Te Te21 1 0.824 0.722 0.936 1.0 Te Te22 1 0.082 0.503 0.171 1.0 Te Te23 1 0.535 0.760 0.185 1.0 Te Te24 1 0.081 0.984 0.202 1.0 Te Te25 1 0.842 0.009 0.436 1.0 Te Te26 1 0.292 0.262 0.439 1.0 Te Te27 1 0.571 0.500 0.687 1.0 [/CIF]

U3Ta

P6_3/mmc

hexagonal

U3Ta is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. U(1) is bonded to eight equivalent U(1) and four equivalent Ta(1) atoms to form distorted UU8Ta4 cuboctahedra that share corners with four equivalent Ta(1)U12 cuboctahedra, corners with fourteen equivalent U(1)U8Ta4 cuboctahedra, edges with six equivalent Ta(1)U12 cuboctahedra, edges with twelve equivalent U(1)U8Ta4 cuboctahedra, faces with four equivalent Ta(1)U12 cuboctahedra, and faces with sixteen equivalent U(1)U8Ta4 cuboctahedra. Ta(1) is bonded to twelve equivalent U(1) atoms to form TaU12 cuboctahedra that share corners with six equivalent Ta(1)U12 cuboctahedra, corners with twelve equivalent U(1)U8Ta4 cuboctahedra, edges with eighteen equivalent U(1)U8Ta4 cuboctahedra, faces with eight equivalent Ta(1)U12 cuboctahedra, and faces with twelve equivalent U(1)U8Ta4 cuboctahedra.

U3Ta is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. U(1) is bonded to eight equivalent U(1) and four equivalent Ta(1) atoms to form distorted UU8Ta4 cuboctahedra that share corners with four equivalent Ta(1)U12 cuboctahedra, corners with fourteen equivalent U(1)U8Ta4 cuboctahedra, edges with six equivalent Ta(1)U12 cuboctahedra, edges with twelve equivalent U(1)U8Ta4 cuboctahedra, faces with four equivalent Ta(1)U12 cuboctahedra, and faces with sixteen equivalent U(1)U8Ta4 cuboctahedra. There are a spread of U(1)-U(1) bond distances ranging from 2.78-3.29 Å. There are two shorter (2.98 Å) and two longer (3.17 Å) U(1)-Ta(1) bond lengths. Ta(1) is bonded to twelve equivalent U(1) atoms to form TaU12 cuboctahedra that share corners with six equivalent Ta(1)U12 cuboctahedra, corners with twelve equivalent U(1)U8Ta4 cuboctahedra, edges with eighteen equivalent U(1)U8Ta4 cuboctahedra, faces with eight equivalent Ta(1)U12 cuboctahedra, and faces with twelve equivalent U(1)U8Ta4 cuboctahedra.

[CIF] data_U3Ta _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.951 _cell_length_b 5.951 _cell_length_c 5.468 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U3Ta _chemical_formula_sum 'U6 Ta2' _cell_volume 167.684 _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 U U0 1 0.177 0.355 0.250 1.0 U U1 1 0.645 0.823 0.250 1.0 U U2 1 0.177 0.823 0.250 1.0 U U3 1 0.823 0.645 0.750 1.0 U U4 1 0.355 0.177 0.750 1.0 U U5 1 0.823 0.177 0.750 1.0 Ta Ta6 1 0.333 0.667 0.750 1.0 Ta Ta7 1 0.667 0.333 0.250 1.0 [/CIF]

Gd(OH)CO3

P2_12_12_1

orthorhombic

Gd(OH)CO3 crystallizes in the orthorhombic P2_12_12_1 space group. Gd(1) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(4), three equivalent O(1), and three equivalent O(2) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. H(1) is bonded in a single-bond geometry to one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Gd(1) and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Gd(1) and one C(1) atom.

Gd(OH)CO3 crystallizes in the orthorhombic P2_12_12_1 space group. Gd(1) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(4), three equivalent O(1), and three equivalent O(2) atoms. Both Gd(1)-O(3) bond lengths are 2.31 Å. There is one shorter (2.51 Å) and one longer (2.54 Å) Gd(1)-O(4) bond length. There are a spread of Gd(1)-O(1) bond distances ranging from 2.54-2.84 Å. There are a spread of Gd(1)-O(2) bond distances ranging from 2.52-2.81 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.30 Å. The C(1)-O(4) bond length is 1.29 Å. H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.98 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Gd(1) and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Gd(1) and one C(1) atom.

[CIF] data_GdHCO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.917 _cell_length_b 7.164 _cell_length_c 8.611 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdHCO4 _chemical_formula_sum 'Gd4 H4 C4 O16' _cell_volume 303.325 _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 0.752 0.139 0.338 1.0 Gd Gd1 1 0.748 0.639 0.162 1.0 Gd Gd2 1 0.252 0.861 0.662 1.0 Gd Gd3 1 0.248 0.361 0.838 1.0 H H4 1 0.852 0.504 0.470 1.0 H H5 1 0.648 0.004 0.030 1.0 H H6 1 0.352 0.496 0.530 1.0 H H7 1 0.148 0.996 0.970 1.0 C C8 1 0.251 0.301 0.172 1.0 C C9 1 0.249 0.801 0.328 1.0 C C10 1 0.751 0.699 0.828 1.0 C C11 1 0.749 0.199 0.672 1.0 O O12 1 0.025 0.346 0.104 1.0 O O13 1 0.475 0.846 0.396 1.0 O O14 1 0.525 0.654 0.896 1.0 O O15 1 0.975 0.154 0.604 1.0 O O16 1 0.981 0.654 0.892 1.0 O O17 1 0.519 0.154 0.608 1.0 O O18 1 0.481 0.346 0.108 1.0 O O19 1 0.019 0.846 0.392 1.0 O O20 1 0.744 0.457 0.383 1.0 O O21 1 0.756 0.957 0.117 1.0 O O22 1 0.244 0.543 0.617 1.0 O O23 1 0.256 0.043 0.883 1.0 O O24 1 0.249 0.204 0.298 1.0 O O25 1 0.251 0.704 0.202 1.0 O O26 1 0.749 0.796 0.702 1.0 O O27 1 0.751 0.296 0.798 1.0 [/CIF]

LiFe2(PO4)2

Pc

monoclinic

LiFe2(PO4)2 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)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(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom.

LiFe2(PO4)2 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(1)-O(3) bond length is 2.25 Å. The Li(1)-O(5) bond length is 2.08 Å. The Li(1)-O(7) bond length is 2.00 Å. The Li(1)-O(8) bond length is 2.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Fe(1)-O(1) bond length is 1.91 Å. The Fe(1)-O(2) bond length is 1.87 Å. The Fe(1)-O(3) bond length is 1.92 Å. The Fe(1)-O(5) bond length is 1.96 Å. In the second Fe site, Fe(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Fe(2)-O(4) bond length is 1.97 Å. The Fe(2)-O(6) bond length is 2.03 Å. The Fe(2)-O(7) bond length is 2.04 Å. The Fe(2)-O(8) bond length is 2.08 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.60 Å. The P(1)-O(4) bond length is 1.52 Å. The P(1)-O(8) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The P(2)-O(1) bond length is 1.56 Å. The P(2)-O(5) bond length is 1.59 Å. The P(2)-O(6) bond length is 1.52 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 in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom.

[CIF] data_LiFe2(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.888 _cell_length_b 5.194 _cell_length_c 10.404 _cell_angle_alpha 89.058 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe2(PO4)2 _chemical_formula_sum 'Li2 Fe4 P4 O16' _cell_volume 372.141 _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 0.751 0.262 0.640 1.0 Li Li1 1 0.249 0.262 0.140 1.0 Fe Fe2 1 0.773 0.758 0.836 1.0 Fe Fe3 1 0.247 0.246 0.674 1.0 Fe Fe4 1 0.227 0.758 0.336 1.0 Fe Fe5 1 0.753 0.246 0.174 1.0 P P6 1 0.513 0.252 0.910 1.0 P P7 1 0.020 0.746 0.596 1.0 P P8 1 0.487 0.252 0.410 1.0 P P9 1 0.980 0.746 0.096 1.0 O O10 1 0.989 0.797 0.948 1.0 O O11 1 0.562 0.965 0.879 1.0 O O12 1 0.681 0.408 0.837 1.0 O O13 1 0.317 0.323 0.853 1.0 O O14 1 0.836 0.879 0.661 1.0 O O15 1 0.205 0.863 0.650 1.0 O O16 1 0.003 0.452 0.627 1.0 O O17 1 0.486 0.304 0.555 1.0 O O18 1 0.011 0.797 0.448 1.0 O O19 1 0.438 0.965 0.379 1.0 O O20 1 0.319 0.408 0.337 1.0 O O21 1 0.683 0.323 0.353 1.0 O O22 1 0.164 0.879 0.161 1.0 O O23 1 0.795 0.863 0.150 1.0 O O24 1 0.997 0.452 0.127 1.0 O O25 1 0.514 0.304 0.055 1.0 [/CIF]

ZrCuInS4

Imma

orthorhombic

ZrCuInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Zr(1)S6 octahedra and corners with six equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cu(1), and one In(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Cu(1), and two equivalent In(1) atoms.

ZrCuInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. Both Zr(1)-S(2) bond lengths are 2.61 Å. All Zr(1)-S(1) bond lengths are 2.58 Å. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Zr(1)S6 octahedra and corners with six equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. Both Cu(1)-S(1) bond lengths are 2.33 Å. Both Cu(1)-S(2) bond lengths are 2.33 Å. In(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. Both In(1)-S(1) bond lengths are 2.74 Å. All In(1)-S(2) bond lengths are 2.61 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cu(1), and one In(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Cu(1), and two equivalent In(1) atoms.

[CIF] data_ZrInCuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.506 _cell_length_b 7.506 _cell_length_c 7.506 _cell_angle_alpha 121.355 _cell_angle_beta 120.258 _cell_angle_gamma 88.612 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInCuS4 _chemical_formula_sum 'Zr2 In2 Cu2 S8' _cell_volume 295.209 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.000 0.500 0.000 1.0 Zr Zr1 1 0.000 0.000 0.500 1.0 In In2 1 0.500 0.500 0.000 1.0 In In3 1 0.000 0.500 0.500 1.0 Cu Cu4 1 0.374 0.124 0.250 1.0 Cu Cu5 1 0.626 0.876 0.750 1.0 S S6 1 0.246 0.755 0.491 1.0 S S7 1 0.764 0.755 0.009 1.0 S S8 1 0.757 0.754 0.497 1.0 S S9 1 0.757 0.260 0.003 1.0 S S10 1 0.754 0.245 0.509 1.0 S S11 1 0.236 0.245 0.991 1.0 S S12 1 0.243 0.246 0.503 1.0 S S13 1 0.243 0.740 0.997 1.0 [/CIF]

MgAlCrO4

P1

triclinic

MgAlCrO4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Al(1)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, and an edgeedge with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-62°. Cr(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(3) atoms. Al(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form AlO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra, edges with two equivalent Al(1)O6 octahedra, and an edgeedge with one Mg(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Cr(1), and one Al(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Cr(1), and one Al(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Cr(1) and two equivalent Al(1) atoms.

MgAlCrO4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Al(1)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, and an edgeedge with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-62°. The Mg(1)-O(1) bond length is 2.05 Å. The Mg(1)-O(3) bond length is 2.06 Å. Both Mg(1)-O(2) bond lengths are 1.93 Å. Cr(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(3) atoms. The Cr(1)-O(4) bond length is 1.93 Å. There is one shorter (1.99 Å) and one longer (2.07 Å) Cr(1)-O(1) bond length. There is one shorter (2.01 Å) and one longer (2.05 Å) Cr(1)-O(3) bond length. Al(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form AlO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra, edges with two equivalent Al(1)O6 octahedra, and an edgeedge with one Mg(1)O4 tetrahedra. The Al(1)-O(1) bond length is 1.93 Å. The Al(1)-O(3) bond length is 1.93 Å. There is one shorter (2.03 Å) and one longer (2.04 Å) Al(1)-O(2) bond length. There is one shorter (1.89 Å) and one longer (1.91 Å) Al(1)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Cr(1), and one Al(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Cr(1), and one Al(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Cr(1) and two equivalent Al(1) atoms.

[CIF] data_MgAlCrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.107 _cell_length_b 5.957 _cell_length_c 5.176 _cell_angle_alpha 103.525 _cell_angle_beta 74.809 _cell_angle_gamma 150.485 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlCrO4 _chemical_formula_sum 'Mg1 Al1 Cr1 O4' _cell_volume 74.862 _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 0.802 0.012 0.801 1.0 Al Al1 1 0.461 0.989 0.469 1.0 Cr Cr2 1 0.612 0.520 0.081 1.0 O O3 1 0.188 0.996 0.801 1.0 O O4 1 0.143 0.501 0.643 1.0 O O5 1 0.813 0.003 0.193 1.0 O O6 1 0.798 0.475 0.321 1.0 [/CIF]

CaMg14Ce

Amm2

orthorhombic

CaMg14Ce crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent Mg(6); four Mg(3,3,3); four Mg(5,5,5,5); and two equivalent Ce(1) atoms to form CaCe2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with six equivalent Ca(1)Ce2Mg10 cuboctahedra; corners with eight Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; edges with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Ce(1)Ca2Mg10 cuboctahedra; faces with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; faces with four Mg(5,5,5,5)CaCeMg10 cuboctahedra; and faces with six equivalent Mg(7)CeMg11 cuboctahedra. There are thirteen inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2); two equivalent Mg(6); four Mg(4,4); and four Mg(5,5,5,5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ce(1)Ca2Mg10 cuboctahedra; corners with six equivalent Mg(1)Mg12 cuboctahedra; corners with eight Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra; faces with two equivalent Ca(1)Ce2Mg10 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with four Mg(5,5,5,5)CaCeMg10 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; and faces with six equivalent Mg(7)CeMg11 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1); two equivalent Mg(7); four Mg(4,4); and four Mg(5,5,5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ca(1)Ce2Mg10 cuboctahedra; corners with six equivalent Mg(2)Mg12 cuboctahedra; corners with eight Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Ce(1)Ca2Mg10 cuboctahedra; faces with four Mg(5,5,5)CaCeMg10 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; and faces with six equivalent Mg(6)CaMg11 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Ca(1); two equivalent Mg(3); two Mg(5,5); two equivalent Mg(6); two equivalent Mg(7); and two equivalent Ce(1) atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six Mg(3,3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; edges with four Mg(5,5)CaCeMg10 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Ca(1)Ce2Mg10 cuboctahedra; faces with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ce(1)Ca2Mg10 cuboctahedra; and faces with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); two Mg(5,5); two equivalent Mg(6); and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ca(1)Ce2Mg10 cuboctahedra; corners with four equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; corners with four equivalent Ce(1)Ca2Mg10 cuboctahedra; corners with six Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four Mg(5,5)CaCeMg10 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; and faces with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra. In the fifth Mg site, Mg(3) is bonded to two equivalent Ca(1); two equivalent Mg(3); two Mg(5,5); two equivalent Mg(6); two equivalent Mg(7); and two equivalent Ce(1) atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six Mg(3,3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; edges with four equivalent Mg(5)CaCeMg10 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Ca(1)Ce2Mg10 cuboctahedra; faces with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ce(1)Ca2Mg10 cuboctahedra; and faces with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra. In the sixth Mg site, Mg(4) is bonded to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); two Mg(5,5); two equivalent Mg(6); and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ca(1)Ce2Mg10 cuboctahedra; corners with four equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; corners with four equivalent Ce(1)Ca2Mg10 cuboctahedra; corners with six Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(5)CaCeMg10 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; and faces with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra. In the seventh Mg site, Mg(5) is bonded to one Ca(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Ce(1) atom to form distorted MgCaCeMg10 cuboctahedra that share corners with four equivalent Mg(6)CaMg11 cuboctahedra; corners with four equivalent Mg(7)CeMg11 cuboctahedra; corners with ten Mg(5,5)CaCeMg10 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Mg(5)CaCeMg10 cuboctahedra; edges with two equivalent Mg(6)CaMg11 cuboctahedra; edges with two equivalent Mg(7)CeMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; a faceface with one Ca(1)Ce2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Ce(1)Ca2Mg10 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; faces with four Mg(5,5)CaCeMg10 cuboctahedra; and faces with four Mg(4,4)Mg12 cuboctahedra. In the eighth Mg site, Mg(5) is bonded to one Ca(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Ce(1) atom to form distorted MgCaCeMg10 cuboctahedra that share corners with four equivalent Mg(6)CaMg11 cuboctahedra; corners with four equivalent Mg(7)CeMg11 cuboctahedra; corners with ten Mg(5,5)CaCeMg10 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Mg(5)CaCeMg10 cuboctahedra; edges with two equivalent Mg(6)CaMg11 cuboctahedra; edges with two equivalent Mg(7)CeMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; a faceface with one Ca(1)Ce2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Ce(1)Ca2Mg10 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; faces with four Mg(5,5)CaCeMg10 cuboctahedra; and faces with four Mg(4,4)Mg12 cuboctahedra. In the ninth Mg site, Mg(5) is bonded to one Ca(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Ce(1) atom to form distorted MgCaCeMg10 cuboctahedra that share corners with four equivalent Mg(6)CaMg11 cuboctahedra; corners with four equivalent Mg(7)CeMg11 cuboctahedra; corners with ten Mg(5,5,5)CaCeMg10 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Mg(5)CaCeMg10 cuboctahedra; edges with two equivalent Mg(6)CaMg11 cuboctahedra; edges with two equivalent Mg(7)CeMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; a faceface with one Ca(1)Ce2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Ce(1)Ca2Mg10 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; faces with four Mg(5,5)CaCeMg10 cuboctahedra; and faces with four Mg(4,4)Mg12 cuboctahedra. In the tenth Mg site, Mg(5) is bonded to one Ca(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Ce(1) atom to form distorted MgCaCeMg10 cuboctahedra that share corners with four equivalent Mg(6)CaMg11 cuboctahedra; corners with four equivalent Mg(7)CeMg11 cuboctahedra; corners with ten Mg(5,5)CaCeMg10 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Mg(5)CaCeMg10 cuboctahedra; edges with two equivalent Mg(6)CaMg11 cuboctahedra; edges with two equivalent Mg(7)CeMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; a faceface with one Ca(1)Ce2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Ce(1)Ca2Mg10 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; faces with four Mg(5,5)CaCeMg10 cuboctahedra; and faces with four Mg(4,4)Mg12 cuboctahedra. In the eleventh Mg site, Mg(6) is bonded to one Ca(1); one Mg(1); two equivalent Mg(3); two Mg(4,4); two equivalent Mg(7); and four Mg(5,5,5) atoms to form distorted MgCaMg11 cuboctahedra that share corners with four equivalent Mg(7)CeMg11 cuboctahedra; corners with six equivalent Mg(6)CaMg11 cuboctahedra; corners with eight Mg(5,5,5)CaCeMg10 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(7)CeMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; edges with four Mg(5,5,5)CaCeMg10 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; a faceface with one Ca(1)Ce2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two Mg(4,4)Mg12 cuboctahedra; faces with three equivalent Mg(2)Mg12 cuboctahedra; faces with three equivalent Ce(1)Ca2Mg10 cuboctahedra; and faces with four Mg(5,5,5)CaCeMg10 cuboctahedra. In the twelfth Mg site, Mg(7) is bonded to one Mg(2); two Mg(3,3); two Mg(4,4); two equivalent Mg(6); four Mg(5,5,5); and one Ce(1) atom to form MgCeMg11 cuboctahedra that share corners with four equivalent Mg(6)CaMg11 cuboctahedra; corners with six equivalent Mg(7)CeMg11 cuboctahedra; corners with eight Mg(5,5,5)CaCeMg10 cuboctahedra; edges with two equivalent Mg(6)CaMg11 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; edges with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; edges with four Mg(5,5,5)CaCeMg10 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Ce(1)Ca2Mg10 cuboctahedra; faces with two Mg(3,3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two Mg(4,4)Mg12 cuboctahedra; faces with three equivalent Ca(1)Ce2Mg10 cuboctahedra; faces with three equivalent Mg(1)Mg12 cuboctahedra; and faces with four Mg(5,5,5)CaCeMg10 cuboctahedra. In the thirteenth Mg site, Mg(3) is bonded to two equivalent Ca(1); two equivalent Mg(3); two Mg(5,5); two equivalent Mg(6); two equivalent Mg(7); and two equivalent Ce(1) atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six Mg(3,3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; edges with four Mg(5,5)CaCeMg10 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Ca(1)Ce2Mg10 cuboctahedra; faces with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ce(1)Ca2Mg10 cuboctahedra; and faces with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra. Ce(1) is bonded to two equivalent Ca(1); two equivalent Mg(7); four Mg(3,3,3); and four Mg(5,5,5) atoms to form CeCa2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with six equivalent Ce(1)Ca2Mg10 cuboctahedra; corners with eight Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; edges with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra; faces with two equivalent Ca(1)Ce2Mg10 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; faces with four Mg(5,5,5)CaCeMg10 cuboctahedra; and faces with six equivalent Mg(6)CaMg11 cuboctahedra.

CaMg14Ce crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent Mg(6); four Mg(3,3,3); four Mg(5,5,5,5); and two equivalent Ce(1) atoms to form CaCe2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with six equivalent Ca(1)Ce2Mg10 cuboctahedra; corners with eight Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; edges with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Ce(1)Ca2Mg10 cuboctahedra; faces with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; faces with four Mg(5,5,5,5)CaCeMg10 cuboctahedra; and faces with six equivalent Mg(7)CeMg11 cuboctahedra. Both Ca(1)-Mg(6) bond lengths are 3.25 Å. There are two shorter (3.22 Å) and two longer (3.31 Å) Ca(1)-Mg(3,3,3) bond lengths. All Ca(1)-Mg(5,5,5,5) bond lengths are 3.28 Å. Both Ca(1)-Ce(1) bond lengths are 3.34 Å. There are thirteen inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2); two equivalent Mg(6); four Mg(4,4); and four Mg(5,5,5,5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ce(1)Ca2Mg10 cuboctahedra; corners with six equivalent Mg(1)Mg12 cuboctahedra; corners with eight Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra; faces with two equivalent Ca(1)Ce2Mg10 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with four Mg(5,5,5,5)CaCeMg10 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; and faces with six equivalent Mg(7)CeMg11 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.34 Å. Both Mg(1)-Mg(6) bond lengths are 3.23 Å. There are two shorter (3.26 Å) and two longer (3.27 Å) Mg(1)-Mg(4,4) bond lengths. All Mg(1)-Mg(5,5,5,5) bond lengths are 3.23 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1); two equivalent Mg(7); four Mg(4,4); and four Mg(5,5,5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ca(1)Ce2Mg10 cuboctahedra; corners with six equivalent Mg(2)Mg12 cuboctahedra; corners with eight Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Ce(1)Ca2Mg10 cuboctahedra; faces with four Mg(5,5,5)CaCeMg10 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; and faces with six equivalent Mg(6)CaMg11 cuboctahedra. Both Mg(2)-Mg(7) bond lengths are 3.22 Å. There are two shorter (3.26 Å) and two longer (3.27 Å) Mg(2)-Mg(4,4) bond lengths. All Mg(2)-Mg(5,5,5) bond lengths are 3.21 Å. In the third Mg site, Mg(3) is bonded to two equivalent Ca(1); two equivalent Mg(3); two Mg(5,5); two equivalent Mg(6); two equivalent Mg(7); and two equivalent Ce(1) atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six Mg(3,3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; edges with four Mg(5,5)CaCeMg10 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Ca(1)Ce2Mg10 cuboctahedra; faces with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ce(1)Ca2Mg10 cuboctahedra; and faces with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra. There is one shorter (3.31 Å) and one longer (3.38 Å) Mg(3)-Mg(3) bond length. Both Mg(3)-Mg(5,5) bond lengths are 3.24 Å. Both Mg(3)-Mg(6) bond lengths are 3.26 Å. Both Mg(3)-Mg(7) bond lengths are 3.25 Å. There is one shorter (3.23 Å) and one longer (3.30 Å) Mg(3)-Ce(1) bond length. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); two Mg(5,5); two equivalent Mg(6); and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ca(1)Ce2Mg10 cuboctahedra; corners with four equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; corners with four equivalent Ce(1)Ca2Mg10 cuboctahedra; corners with six Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four Mg(5,5)CaCeMg10 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; and faces with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra. There is one shorter (3.33 Å) and one longer (3.35 Å) Mg(4)-Mg(4) bond length. Both Mg(4)-Mg(5,5) bond lengths are 3.19 Å. Both Mg(4)-Mg(6) bond lengths are 3.24 Å. Both Mg(4)-Mg(7) bond lengths are 3.25 Å. In the fifth Mg site, Mg(3) is bonded to two equivalent Ca(1); two equivalent Mg(3); two Mg(5,5); two equivalent Mg(6); two equivalent Mg(7); and two equivalent Ce(1) atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six Mg(3,3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; edges with four equivalent Mg(5)CaCeMg10 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Ca(1)Ce2Mg10 cuboctahedra; faces with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ce(1)Ca2Mg10 cuboctahedra; and faces with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra. Both Mg(3)-Mg(5,5) bond lengths are 3.24 Å. Both Mg(3)-Mg(6) bond lengths are 3.26 Å. Both Mg(3)-Mg(7) bond lengths are 3.25 Å. There is one shorter (3.23 Å) and one longer (3.30 Å) Mg(3)-Ce(1) bond length. In the sixth Mg site, Mg(4) is bonded to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); two Mg(5,5); two equivalent Mg(6); and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ca(1)Ce2Mg10 cuboctahedra; corners with four equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; corners with four equivalent Ce(1)Ca2Mg10 cuboctahedra; corners with six Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(5)CaCeMg10 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; and faces with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra. Both Mg(4)-Mg(5,5) bond lengths are 3.19 Å. Both Mg(4)-Mg(6) bond lengths are 3.24 Å. Both Mg(4)-Mg(7) bond lengths are 3.25 Å. In the seventh Mg site, Mg(5) is bonded to one Ca(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Ce(1) atom to form distorted MgCaCeMg10 cuboctahedra that share corners with four equivalent Mg(6)CaMg11 cuboctahedra; corners with four equivalent Mg(7)CeMg11 cuboctahedra; corners with ten Mg(5,5)CaCeMg10 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Mg(5)CaCeMg10 cuboctahedra; edges with two equivalent Mg(6)CaMg11 cuboctahedra; edges with two equivalent Mg(7)CeMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; a faceface with one Ca(1)Ce2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Ce(1)Ca2Mg10 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; faces with four Mg(5,5)CaCeMg10 cuboctahedra; and faces with four Mg(4,4)Mg12 cuboctahedra. There is one shorter (3.31 Å) and one longer (3.37 Å) Mg(5)-Mg(5) bond length. There is one shorter (3.23 Å) and one longer (3.29 Å) Mg(5)-Mg(6) bond length. Both Mg(5)-Mg(7) bond lengths are 3.26 Å. The Mg(5)-Ce(1) bond length is 3.27 Å. In the eighth Mg site, Mg(5) is bonded to one Ca(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Ce(1) atom to form distorted MgCaCeMg10 cuboctahedra that share corners with four equivalent Mg(6)CaMg11 cuboctahedra; corners with four equivalent Mg(7)CeMg11 cuboctahedra; corners with ten Mg(5,5)CaCeMg10 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Mg(5)CaCeMg10 cuboctahedra; edges with two equivalent Mg(6)CaMg11 cuboctahedra; edges with two equivalent Mg(7)CeMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; a faceface with one Ca(1)Ce2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Ce(1)Ca2Mg10 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; faces with four Mg(5,5)CaCeMg10 cuboctahedra; and faces with four Mg(4,4)Mg12 cuboctahedra. There is one shorter (3.31 Å) and one longer (3.37 Å) Mg(5)-Mg(5) bond length. There is one shorter (3.23 Å) and one longer (3.29 Å) Mg(5)-Mg(6) bond length. Both Mg(5)-Mg(7) bond lengths are 3.26 Å. The Mg(5)-Ce(1) bond length is 3.27 Å. In the ninth Mg site, Mg(5) is bonded to one Ca(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Ce(1) atom to form distorted MgCaCeMg10 cuboctahedra that share corners with four equivalent Mg(6)CaMg11 cuboctahedra; corners with four equivalent Mg(7)CeMg11 cuboctahedra; corners with ten Mg(5,5,5)CaCeMg10 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Mg(5)CaCeMg10 cuboctahedra; edges with two equivalent Mg(6)CaMg11 cuboctahedra; edges with two equivalent Mg(7)CeMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; a faceface with one Ca(1)Ce2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Ce(1)Ca2Mg10 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; faces with four Mg(5,5)CaCeMg10 cuboctahedra; and faces with four Mg(4,4)Mg12 cuboctahedra. The Mg(5)-Mg(2) bond length is 3.21 Å. There is one shorter (3.23 Å) and one longer (3.29 Å) Mg(5)-Mg(6) bond length. Both Mg(5)-Mg(7) bond lengths are 3.26 Å. The Mg(5)-Ce(1) bond length is 3.27 Å. In the tenth Mg site, Mg(5) is bonded to one Ca(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Ce(1) atom to form distorted MgCaCeMg10 cuboctahedra that share corners with four equivalent Mg(6)CaMg11 cuboctahedra; corners with four equivalent Mg(7)CeMg11 cuboctahedra; corners with ten Mg(5,5)CaCeMg10 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Mg(5)CaCeMg10 cuboctahedra; edges with two equivalent Mg(6)CaMg11 cuboctahedra; edges with two equivalent Mg(7)CeMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; a faceface with one Ca(1)Ce2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Ce(1)Ca2Mg10 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; faces with four Mg(5,5)CaCeMg10 cuboctahedra; and faces with four Mg(4,4)Mg12 cuboctahedra. There is one shorter (3.23 Å) and one longer (3.29 Å) Mg(5)-Mg(6) bond length. Both Mg(5)-Mg(7) bond lengths are 3.26 Å. The Mg(5)-Ce(1) bond length is 3.27 Å. In the eleventh Mg site, Mg(6) is bonded to one Ca(1); one Mg(1); two equivalent Mg(3); two Mg(4,4); two equivalent Mg(7); and four Mg(5,5,5) atoms to form distorted MgCaMg11 cuboctahedra that share corners with four equivalent Mg(7)CeMg11 cuboctahedra; corners with six equivalent Mg(6)CaMg11 cuboctahedra; corners with eight Mg(5,5,5)CaCeMg10 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(7)CeMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; edges with four Mg(5,5,5)CaCeMg10 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; a faceface with one Ca(1)Ce2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two Mg(4,4)Mg12 cuboctahedra; faces with three equivalent Mg(2)Mg12 cuboctahedra; faces with three equivalent Ce(1)Ca2Mg10 cuboctahedra; and faces with four Mg(5,5,5)CaCeMg10 cuboctahedra. Both Mg(6)-Mg(3) bond lengths are 3.26 Å. Both Mg(6)-Mg(7) bond lengths are 3.34 Å. In the twelfth Mg site, Mg(7) is bonded to one Mg(2); two Mg(3,3); two Mg(4,4); two equivalent Mg(6); four Mg(5,5,5); and one Ce(1) atom to form MgCeMg11 cuboctahedra that share corners with four equivalent Mg(6)CaMg11 cuboctahedra; corners with six equivalent Mg(7)CeMg11 cuboctahedra; corners with eight Mg(5,5,5)CaCeMg10 cuboctahedra; edges with two equivalent Mg(6)CaMg11 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; edges with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; edges with four Mg(5,5,5)CaCeMg10 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Ce(1)Ca2Mg10 cuboctahedra; faces with two Mg(3,3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two Mg(4,4)Mg12 cuboctahedra; faces with three equivalent Ca(1)Ce2Mg10 cuboctahedra; faces with three equivalent Mg(1)Mg12 cuboctahedra; and faces with four Mg(5,5,5)CaCeMg10 cuboctahedra. The Mg(7)-Ce(1) bond length is 3.24 Å. In the thirteenth Mg site, Mg(3) is bonded to two equivalent Ca(1); two equivalent Mg(3); two Mg(5,5); two equivalent Mg(6); two equivalent Mg(7); and two equivalent Ce(1) atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six Mg(3,3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; edges with two equivalent Ce(1)Ca2Mg10 cuboctahedra; edges with four Mg(5,5)CaCeMg10 cuboctahedra; edges with four equivalent Mg(6)CaMg11 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Ca(1)Ce2Mg10 cuboctahedra; faces with two equivalent Mg(3)Ca2Ce2Mg8 cuboctahedra; faces with two equivalent Mg(6)CaMg11 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ce(1)Ca2Mg10 cuboctahedra; and faces with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra. There is one shorter (3.31 Å) and one longer (3.38 Å) Mg(3)-Mg(3) bond length. Both Mg(3)-Mg(5,5) bond lengths are 3.24 Å. Both Mg(3)-Mg(7) bond lengths are 3.25 Å. There is one shorter (3.23 Å) and one longer (3.30 Å) Mg(3)-Ce(1) bond length. Ce(1) is bonded to two equivalent Ca(1); two equivalent Mg(7); four Mg(3,3,3); and four Mg(5,5,5) atoms to form CeCa2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with six equivalent Ce(1)Ca2Mg10 cuboctahedra; corners with eight Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Ca(1)Ce2Mg10 cuboctahedra; edges with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; edges with four equivalent Mg(7)CeMg11 cuboctahedra; edges with eight Mg(5,5,5,5)CaCeMg10 cuboctahedra; faces with two equivalent Ca(1)Ce2Mg10 cuboctahedra; faces with two equivalent Mg(7)CeMg11 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with four Mg(3,3,3)Ca2Ce2Mg8 cuboctahedra; faces with four Mg(5,5,5)CaCeMg10 cuboctahedra; and faces with six equivalent Mg(6)CaMg11 cuboctahedra.

[CIF] data_CaCeMg14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.523 _cell_length_b 6.523 _cell_length_c 10.504 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 118.366 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCeMg14 _chemical_formula_sum 'Ca1 Ce1 Mg14' _cell_volume 393.256 _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 0.665 0.335 0.000 1.0 Ce Ce1 1 0.164 0.836 0.000 1.0 Mg Mg2 1 0.666 0.334 0.500 1.0 Mg Mg3 1 0.167 0.833 0.500 1.0 Mg Mg4 1 0.666 0.829 0.000 1.0 Mg Mg5 1 0.666 0.833 0.500 1.0 Mg Mg6 1 0.171 0.334 0.000 1.0 Mg Mg7 1 0.167 0.334 0.500 1.0 Mg Mg8 1 0.835 0.669 0.254 1.0 Mg Mg9 1 0.835 0.669 0.746 1.0 Mg Mg10 1 0.331 0.165 0.254 1.0 Mg Mg11 1 0.331 0.165 0.746 1.0 Mg Mg12 1 0.835 0.165 0.251 1.0 Mg Mg13 1 0.835 0.165 0.749 1.0 Mg Mg14 1 0.333 0.667 0.250 1.0 Mg Mg15 1 0.333 0.667 0.750 1.0 [/CIF]

KSrEuSeO6

F-43m

cubic

KSrEuSeO6 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 Eu(1)O6 octahedra, and faces with four equivalent Se(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 Eu(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. Eu(1) is bonded to six equivalent O(1) atoms to form EuO6 octahedra that share corners with six equivalent Se(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. Se(1) is bonded to six equivalent O(1) atoms to form SeO6 octahedra that share corners with six equivalent Eu(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 Eu(1), and one Se(1) atom.

KSrEuSeO6 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 Eu(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. All K(1)-O(1) bond lengths are 2.92 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 Eu(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.92 Å. Eu(1) is bonded to six equivalent O(1) atoms to form EuO6 octahedra that share corners with six equivalent Se(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 Eu(1)-O(1) bond lengths are 2.29 Å. Se(1) is bonded to six equivalent O(1) atoms to form SeO6 octahedra that share corners with six equivalent Eu(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 Se(1)-O(1) bond lengths are 1.83 Å. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Sr(1), one Eu(1), and one Se(1) atom.

[CIF] data_KSrEuSeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.828 _cell_length_b 5.828 _cell_length_c 5.828 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrEuSeO6 _chemical_formula_sum 'K1 Sr1 Eu1 Se1 O6' _cell_volume 139.950 _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 K K0 1 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 Eu Eu2 1 0.000 0.000 0.000 1.0 Se Se3 1 0.500 0.500 0.500 1.0 O O4 1 0.722 0.278 0.278 1.0 O O5 1 0.278 0.722 0.722 1.0 O O6 1 0.722 0.278 0.722 1.0 O O7 1 0.278 0.722 0.278 1.0 O O8 1 0.722 0.722 0.278 1.0 O O9 1 0.278 0.278 0.722 1.0 [/CIF]

Er2IrPd

Fm-3m

cubic

Er2IrPd is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to four equivalent Ir(1) and four equivalent Pd(1) atoms. Ir(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. Pd(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms.

Er2IrPd is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to four equivalent Ir(1) and four equivalent Pd(1) atoms. All Er(1)-Ir(1) bond lengths are 2.95 Å. All Er(1)-Pd(1) bond lengths are 2.95 Å. Ir(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. Pd(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms.

[CIF] data_Er2IrPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.818 _cell_length_b 4.818 _cell_length_c 4.818 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2IrPd _chemical_formula_sum 'Er2 Ir1 Pd1' _cell_volume 79.097 _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 0.000 0.000 0.000 1.0 Er Er1 1 0.500 0.500 0.500 1.0 Ir Ir2 1 0.250 0.250 0.250 1.0 Pd Pd3 1 0.750 0.750 0.750 1.0 [/CIF]

Na4PH5Se3O16

P1

triclinic

Na4PH5Se3O16 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(12), one O(15), one O(2), one O(3), and one O(7) atom to form NaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent Se(1)O4 tetrahedra, corners with two equivalent Se(3)O4 tetrahedra, an edgeedge with one Na(4)O6 octahedra, and an edgeedge with one Na(3)O7 pentagonal bipyramid. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(13), one O(2), one O(4), one O(5), one O(6), and one O(8) atom. In the third Na site, Na(3) is bonded to one O(10), one O(11), one O(12), one O(13), one O(15), one O(4), and one O(9) atom to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one Se(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent Se(1)O4 tetrahedra, corners with two equivalent Se(2)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, and an edgeedge with one Na(4)O6 octahedra. In the fourth Na site, Na(4) is bonded to one O(10), one O(14), one O(15), one O(16), one O(2), and one O(5) atom to form NaO6 octahedra that share corners with two equivalent Se(1)O4 tetrahedra, corners with two equivalent Se(2)O4 tetrahedra, corners with two equivalent Se(3)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, and an edgeedge with one Na(3)O7 pentagonal bipyramid. P(1) is bonded to one O(11), one O(12), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra and corners with two equivalent Na(3)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 51-54°. There are five inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(3) and one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) and one O(7) atom. In the third H site, H(3) is bonded in a linear geometry to one O(8) and one O(9) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(11) and one O(14) atom. In the fifth H site, H(5) is bonded in a linear geometry to one O(1) and one O(16) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one O(15), one O(16), one O(3), and one O(4) atom to form SeO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, and corners with two equivalent Na(3)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 42-60°. In the second Se site, Se(2) is bonded to one O(10), one O(5), one O(6), and one O(9) atom to form SeO4 tetrahedra that share corners with two equivalent Na(4)O6 octahedra and corners with two equivalent Na(3)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-60°. In the third Se site, Se(3) is bonded to one O(1), one O(13), one O(14), and one O(2) atom to form SeO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, and a cornercorner with one Na(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 45-64°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one H(5), and one Se(3) atom. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Na(4), and one Se(3) atom to form distorted edge-sharing ONa3Se tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one H(1), and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(2), one Na(3), and one Se(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one H(2), and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Na(2), one H(1), and one Se(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Na(1), one P(1), and one H(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(2), one P(1), and one H(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Na(3), one H(3), and one Se(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(3), one Na(4), and one Se(2) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Na(3), one P(1), and one H(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(3), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), and one Se(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Na(4), one H(4), and one Se(3) atom. In the fifteenth O site, O(15) is bonded to one Na(1), one Na(3), one Na(4), and one Se(1) atom to form distorted edge-sharing ONa3Se trigonal pyramids. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(4), one H(5), and one Se(1) atom.

Na4PH5Se3O16 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(12), one O(15), one O(2), one O(3), and one O(7) atom to form NaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent Se(1)O4 tetrahedra, corners with two equivalent Se(3)O4 tetrahedra, an edgeedge with one Na(4)O6 octahedra, and an edgeedge with one Na(3)O7 pentagonal bipyramid. The Na(1)-O(1) bond length is 2.43 Å. The Na(1)-O(12) bond length is 2.35 Å. The Na(1)-O(15) bond length is 2.51 Å. The Na(1)-O(2) bond length is 2.67 Å. The Na(1)-O(3) bond length is 2.47 Å. The Na(1)-O(7) bond length is 2.60 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(13), one O(2), one O(4), one O(5), one O(6), and one O(8) atom. The Na(2)-O(13) bond length is 2.50 Å. The Na(2)-O(2) bond length is 2.46 Å. The Na(2)-O(4) bond length is 2.54 Å. The Na(2)-O(5) bond length is 2.49 Å. The Na(2)-O(6) bond length is 2.63 Å. The Na(2)-O(8) bond length is 2.34 Å. In the third Na site, Na(3) is bonded to one O(10), one O(11), one O(12), one O(13), one O(15), one O(4), and one O(9) atom to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one Se(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent Se(1)O4 tetrahedra, corners with two equivalent Se(2)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, and an edgeedge with one Na(4)O6 octahedra. The Na(3)-O(10) bond length is 2.69 Å. The Na(3)-O(11) bond length is 2.75 Å. The Na(3)-O(12) bond length is 2.35 Å. The Na(3)-O(13) bond length is 2.68 Å. The Na(3)-O(15) bond length is 2.48 Å. The Na(3)-O(4) bond length is 2.47 Å. The Na(3)-O(9) bond length is 2.45 Å. In the fourth Na site, Na(4) is bonded to one O(10), one O(14), one O(15), one O(16), one O(2), and one O(5) atom to form NaO6 octahedra that share corners with two equivalent Se(1)O4 tetrahedra, corners with two equivalent Se(2)O4 tetrahedra, corners with two equivalent Se(3)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, and an edgeedge with one Na(3)O7 pentagonal bipyramid. The Na(4)-O(10) bond length is 2.35 Å. The Na(4)-O(14) bond length is 2.49 Å. The Na(4)-O(15) bond length is 2.58 Å. The Na(4)-O(16) bond length is 2.49 Å. The Na(4)-O(2) bond length is 2.50 Å. The Na(4)-O(5) bond length is 2.55 Å. P(1) is bonded to one O(11), one O(12), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra and corners with two equivalent Na(3)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 51-54°. The P(1)-O(11) bond length is 1.58 Å. The P(1)-O(12) bond length is 1.49 Å. The P(1)-O(7) bond length is 1.60 Å. The P(1)-O(8) bond length is 1.57 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(3) and one O(6) atom. The H(1)-O(3) bond length is 1.57 Å. The H(1)-O(6) bond length is 1.03 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) and one O(7) atom. The H(2)-O(5) bond length is 1.71 Å. The H(2)-O(7) bond length is 1.01 Å. In the third H site, H(3) is bonded in a linear geometry to one O(8) and one O(9) atom. The H(3)-O(8) bond length is 1.03 Å. The H(3)-O(9) bond length is 1.51 Å. In the fourth H site, H(4) is bonded in a linear geometry to one O(11) and one O(14) atom. The H(4)-O(11) bond length is 1.03 Å. The H(4)-O(14) bond length is 1.54 Å. In the fifth H site, H(5) is bonded in a linear geometry to one O(1) and one O(16) atom. The H(5)-O(1) bond length is 1.42 Å. The H(5)-O(16) bond length is 1.09 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one O(15), one O(16), one O(3), and one O(4) atom to form SeO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, and corners with two equivalent Na(3)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 42-60°. The Se(1)-O(15) bond length is 1.67 Å. The Se(1)-O(16) bond length is 1.75 Å. The Se(1)-O(3) bond length is 1.67 Å. The Se(1)-O(4) bond length is 1.65 Å. In the second Se site, Se(2) is bonded to one O(10), one O(5), one O(6), and one O(9) atom to form SeO4 tetrahedra that share corners with two equivalent Na(4)O6 octahedra and corners with two equivalent Na(3)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-60°. The Se(2)-O(10) bond length is 1.63 Å. The Se(2)-O(5) bond length is 1.68 Å. The Se(2)-O(6) bond length is 1.76 Å. The Se(2)-O(9) bond length is 1.66 Å. In the third Se site, Se(3) is bonded to one O(1), one O(13), one O(14), and one O(2) atom to form SeO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, and a cornercorner with one Na(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 45-64°. The Se(3)-O(1) bond length is 1.70 Å. The Se(3)-O(13) bond length is 1.66 Å. The Se(3)-O(14) bond length is 1.68 Å. The Se(3)-O(2) bond length is 1.68 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one H(5), and one Se(3) atom. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Na(4), and one Se(3) atom to form distorted edge-sharing ONa3Se tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one H(1), and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(2), one Na(3), and one Se(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one H(2), and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Na(2), one H(1), and one Se(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Na(1), one P(1), and one H(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(2), one P(1), and one H(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Na(3), one H(3), and one Se(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(3), one Na(4), and one Se(2) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Na(3), one P(1), and one H(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(3), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), and one Se(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Na(4), one H(4), and one Se(3) atom. In the fifteenth O site, O(15) is bonded to one Na(1), one Na(3), one Na(4), and one Se(1) atom to form distorted edge-sharing ONa3Se trigonal pyramids. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(4), one H(5), and one Se(1) atom.

[CIF] data_Na4PH5Se3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.196 _cell_length_b 7.199 _cell_length_c 7.228 _cell_angle_alpha 85.210 _cell_angle_beta 80.080 _cell_angle_gamma 79.946 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4PH5Se3O16 _chemical_formula_sum 'Na4 P1 H5 Se3 O16' _cell_volume 362.602 _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 0.213 0.977 0.824 1.0 Na Na1 1 0.151 0.653 0.345 1.0 Na Na2 1 0.859 0.351 0.683 1.0 Na Na3 1 0.796 0.045 0.167 1.0 P P4 1 0.278 0.449 0.791 1.0 H H5 1 0.521 0.725 0.039 1.0 H H6 1 0.066 0.622 0.997 1.0 H H7 1 0.466 0.509 0.524 1.0 H H8 1 0.471 0.283 0.967 1.0 H H9 1 0.528 0.002 0.505 1.0 Se Se10 1 0.751 0.878 0.708 1.0 Se Se11 1 0.725 0.530 0.208 1.0 Se Se12 1 0.255 0.118 0.298 1.0 O O13 1 0.335 0.998 0.489 1.0 O O14 1 0.142 0.976 0.199 1.0 O O15 1 0.548 0.836 0.842 1.0 O O16 1 0.897 0.686 0.636 1.0 O O17 1 0.877 0.686 0.170 1.0 O O18 1 0.502 0.661 0.171 1.0 O O19 1 0.196 0.624 0.920 1.0 O O20 1 0.327 0.544 0.588 1.0 O O21 1 0.672 0.454 0.431 1.0 O O22 1 0.792 0.363 0.059 1.0 O O23 1 0.481 0.361 0.840 1.0 O O24 1 0.144 0.310 0.810 1.0 O O25 1 0.106 0.315 0.359 1.0 O O26 1 0.453 0.162 0.152 1.0 O O27 1 0.862 0.019 0.807 1.0 O O28 1 0.677 0.008 0.510 1.0 [/CIF]

Ba2RuBiO6

P6_3/mmc

hexagonal

Ba2RuBiO6 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Bi(1)O6 octahedra, and faces with six equivalent Ru(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ru(1)O6 octahedra, and faces with six equivalent Bi(1)O6 octahedra. Ru(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form RuO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Bi(1)O6 octahedra, a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Bi(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form BiO6 octahedra that share corners with three equivalent Ru(1)O6 octahedra, corners with three equivalent Bi(1)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ru(1), and one Bi(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ru(1) atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Bi(1) atoms.

Ba2RuBiO6 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ba(1)-O(2) bond lengths are 2.90 Å. All Ba(1)-O(3) bond lengths are 3.46 Å. All Ba(1)-O(1) bond lengths are 3.07 Å. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Bi(1)O6 octahedra, and faces with six equivalent Ru(1)O6 octahedra. All Ba(2)-O(1) bond lengths are 2.99 Å. All Ba(2)-O(2) bond lengths are 3.07 Å. In the third Ba site, Ba(3) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ru(1)O6 octahedra, and faces with six equivalent Bi(1)O6 octahedra. All Ba(3)-O(1) bond lengths are 3.28 Å. All Ba(3)-O(3) bond lengths are 3.07 Å. Ru(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form RuO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Bi(1)O6 octahedra, a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ru(1)-O(1) bond lengths are 1.94 Å. All Ru(1)-O(2) bond lengths are 2.12 Å. Bi(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form BiO6 octahedra that share corners with three equivalent Ru(1)O6 octahedra, corners with three equivalent Bi(1)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. All Bi(1)-O(1) bond lengths are 2.42 Å. All Bi(1)-O(3) bond lengths are 2.17 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ru(1), and one Bi(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ru(1) atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Bi(1) atoms.

[CIF] data_Ba2BiRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.135 _cell_length_b 6.135 _cell_length_c 20.600 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2BiRuO6 _chemical_formula_sum 'Ba8 Bi4 Ru4 O24' _cell_volume 671.416 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.667 0.333 0.645 1.0 Ba Ba1 1 0.667 0.333 0.250 1.0 Ba Ba2 1 0.333 0.667 0.750 1.0 Ba Ba3 1 0.000 0.000 0.500 1.0 Ba Ba4 1 0.333 0.667 0.145 1.0 Ba Ba5 1 0.333 0.667 0.355 1.0 Ba Ba6 1 0.667 0.333 0.855 1.0 Ba Ba7 1 0.000 0.000 0.000 1.0 Bi Bi8 1 0.667 0.333 0.439 1.0 Bi Bi9 1 0.333 0.667 0.561 1.0 Bi Bi10 1 0.667 0.333 0.061 1.0 Bi Bi11 1 0.333 0.667 0.939 1.0 Ru Ru12 1 0.000 0.000 0.683 1.0 Ru Ru13 1 0.000 0.000 0.317 1.0 Ru Ru14 1 0.000 0.000 0.817 1.0 Ru Ru15 1 0.000 0.000 0.183 1.0 O O16 1 0.158 0.842 0.637 1.0 O O17 1 0.848 0.695 0.750 1.0 O O18 1 0.158 0.317 0.863 1.0 O O19 1 0.842 0.158 0.363 1.0 O O20 1 0.158 0.317 0.637 1.0 O O21 1 0.500 0.000 0.000 1.0 O O22 1 0.683 0.842 0.637 1.0 O O23 1 0.152 0.305 0.250 1.0 O O24 1 0.152 0.848 0.250 1.0 O O25 1 0.842 0.683 0.137 1.0 O O26 1 0.305 0.152 0.750 1.0 O O27 1 0.317 0.158 0.137 1.0 O O28 1 0.500 0.000 0.500 1.0 O O29 1 0.695 0.848 0.250 1.0 O O30 1 0.317 0.158 0.363 1.0 O O31 1 0.842 0.158 0.137 1.0 O O32 1 0.842 0.683 0.363 1.0 O O33 1 0.000 0.500 0.500 1.0 O O34 1 0.500 0.500 0.500 1.0 O O35 1 0.683 0.842 0.863 1.0 O O36 1 0.848 0.152 0.750 1.0 O O37 1 0.000 0.500 0.000 1.0 O O38 1 0.158 0.842 0.863 1.0 O O39 1 0.500 0.500 0.000 1.0 [/CIF]

LiMgPb2

Fm-3m

cubic

LiMgPb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Pb(1) atoms. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Pb(1) atoms. Pb(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Mg(1) atoms.

LiMgPb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Pb(1) atoms. All Li(1)-Pb(1) bond lengths are 3.16 Å. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Pb(1) atoms. All Mg(1)-Pb(1) bond lengths are 3.16 Å. Pb(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Mg(1) atoms.

[CIF] data_LiMgPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.161 _cell_length_b 5.161 _cell_length_c 5.161 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgPb2 _chemical_formula_sum 'Li1 Mg1 Pb2' _cell_volume 97.207 _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 0.500 0.500 0.500 1.0 Mg Mg1 1 0.000 0.000 0.000 1.0 Pb Pb2 1 0.250 0.250 0.250 1.0 Pb Pb3 1 0.750 0.750 0.750 1.0 [/CIF]

PrAs2

P2_1/c

monoclinic

PrAs2 crystallizes in the monoclinic P2_1/c space group. Pr(1) is bonded in a 9-coordinate geometry to four equivalent As(1) and five equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(2) is bonded to five equivalent Pr(1) and one As(1) atom to form a mixture of distorted edge and corner-sharing AsPr5As pentagonal pyramids. In the second As site, As(1) is bonded in a 6-coordinate geometry to four equivalent Pr(1), one As(1), and one As(2) atom.

PrAs2 crystallizes in the monoclinic P2_1/c space group. Pr(1) is bonded in a 9-coordinate geometry to four equivalent As(1) and five equivalent As(2) atoms. There are a spread of Pr(1)-As(1) bond distances ranging from 3.12-3.25 Å. There are a spread of Pr(1)-As(2) bond distances ranging from 3.03-3.24 Å. There are two inequivalent As sites. In the first As site, As(2) is bonded to five equivalent Pr(1) and one As(1) atom to form a mixture of distorted edge and corner-sharing AsPr5As pentagonal pyramids. The As(2)-As(1) bond length is 2.47 Å. In the second As site, As(1) is bonded in a 6-coordinate geometry to four equivalent Pr(1), one As(1), and one As(2) atom. The As(1)-As(1) bond length is 2.50 Å.

[CIF] data_PrAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.937 _cell_length_b 4.182 _cell_length_c 10.629 _cell_angle_alpha 73.557 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrAs2 _chemical_formula_sum 'Pr4 As8' _cell_volume 295.725 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.312 0.088 0.141 1.0 Pr Pr1 1 0.812 0.912 0.359 1.0 Pr Pr2 1 0.688 0.912 0.859 1.0 Pr Pr3 1 0.188 0.088 0.641 1.0 As As4 1 0.377 0.720 0.452 1.0 As As5 1 0.877 0.280 0.048 1.0 As As6 1 0.623 0.280 0.548 1.0 As As7 1 0.123 0.720 0.952 1.0 As As8 1 0.646 0.536 0.169 1.0 As As9 1 0.146 0.464 0.331 1.0 As As10 1 0.354 0.464 0.831 1.0 As As11 1 0.854 0.536 0.669 1.0 [/CIF]

MnRhSb

F-43m

cubic

MnRhSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Mn(1) is bonded in a body-centered cubic geometry to four equivalent Rh(1) and four equivalent Sb(1) atoms. Rh(1) is bonded to four equivalent Mn(1) and six equivalent Sb(1) atoms to form distorted RhMn4Sb6 tetrahedra that share corners with four equivalent Sb(1)Mn4Rh6 tetrahedra, corners with six equivalent Rh(1)Mn4Sb6 tetrahedra, edges with six equivalent Sb(1)Mn4Rh6 tetrahedra, and faces with twelve equivalent Rh(1)Mn4Sb6 tetrahedra. Sb(1) is bonded to four equivalent Mn(1) and six equivalent Rh(1) atoms to form distorted SbMn4Rh6 tetrahedra that share corners with four equivalent Rh(1)Mn4Sb6 tetrahedra, corners with six equivalent Sb(1)Mn4Rh6 tetrahedra, edges with six equivalent Rh(1)Mn4Sb6 tetrahedra, and faces with twelve equivalent Sb(1)Mn4Rh6 tetrahedra.

MnRhSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Mn(1) is bonded in a body-centered cubic geometry to four equivalent Rh(1) and four equivalent Sb(1) atoms. All Mn(1)-Rh(1) bond lengths are 2.61 Å. All Mn(1)-Sb(1) bond lengths are 2.61 Å. Rh(1) is bonded to four equivalent Mn(1) and six equivalent Sb(1) atoms to form distorted RhMn4Sb6 tetrahedra that share corners with four equivalent Sb(1)Mn4Rh6 tetrahedra, corners with six equivalent Rh(1)Mn4Sb6 tetrahedra, edges with six equivalent Sb(1)Mn4Rh6 tetrahedra, and faces with twelve equivalent Rh(1)Mn4Sb6 tetrahedra. All Rh(1)-Sb(1) bond lengths are 3.01 Å. Sb(1) is bonded to four equivalent Mn(1) and six equivalent Rh(1) atoms to form distorted SbMn4Rh6 tetrahedra that share corners with four equivalent Rh(1)Mn4Sb6 tetrahedra, corners with six equivalent Sb(1)Mn4Rh6 tetrahedra, edges with six equivalent Rh(1)Mn4Sb6 tetrahedra, and faces with twelve equivalent Sb(1)Mn4Rh6 tetrahedra.

[CIF] data_MnSbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.263 _cell_length_b 4.263 _cell_length_c 4.263 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSbRh _chemical_formula_sum 'Mn1 Sb1 Rh1' _cell_volume 54.800 _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 0.250 0.250 0.250 1.0 Sb Sb1 1 0.000 0.000 0.000 1.0 Rh Rh2 1 0.500 0.500 0.500 1.0 [/CIF]

Hf9Mo4Co

P6_3/mmc

hexagonal

Hf9Mo4Co crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Mo(1), three equivalent Mo(2), and one Co(1) atom. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to two equivalent Mo(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to six equivalent Hf(1) and six equivalent Mo(2) atoms to form face-sharing MoHf6Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to two equivalent Hf(2), six equivalent Hf(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. Co(1) is bonded in a 6-coordinate geometry to six equivalent Hf(1) atoms.

Hf9Mo4Co crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Mo(1), three equivalent Mo(2), and one Co(1) atom. The Hf(1)-Mo(1) bond length is 3.07 Å. There is one shorter (2.92 Å) and two longer (3.08 Å) Hf(1)-Mo(2) bond lengths. The Hf(1)-Co(1) bond length is 2.53 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to two equivalent Mo(2) atoms. Both Hf(2)-Mo(2) bond lengths are 2.89 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to six equivalent Hf(1) and six equivalent Mo(2) atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo(1)-Mo(2) bond lengths are 2.68 Å. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to two equivalent Hf(2), six equivalent Hf(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. Both Mo(2)-Mo(2) bond lengths are 2.89 Å. Co(1) is bonded in a 6-coordinate geometry to six equivalent Hf(1) atoms.

[CIF] data_Hf9CoMo4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.657 _cell_length_b 8.657 _cell_length_c 8.369 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf9CoMo4 _chemical_formula_sum 'Hf18 Co2 Mo8' _cell_volume 543.143 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.202 0.798 0.059 1.0 Hf Hf1 1 0.596 0.798 0.059 1.0 Hf Hf2 1 0.798 0.596 0.559 1.0 Hf Hf3 1 0.202 0.404 0.059 1.0 Hf Hf4 1 0.798 0.202 0.559 1.0 Hf Hf5 1 0.404 0.202 0.559 1.0 Hf Hf6 1 0.798 0.596 0.941 1.0 Hf Hf7 1 0.798 0.202 0.941 1.0 Hf Hf8 1 0.404 0.202 0.941 1.0 Hf Hf9 1 0.596 0.798 0.441 1.0 Hf Hf10 1 0.202 0.798 0.441 1.0 Hf Hf11 1 0.202 0.404 0.441 1.0 Hf Hf12 1 0.542 0.084 0.250 1.0 Hf Hf13 1 0.458 0.916 0.750 1.0 Hf Hf14 1 0.916 0.458 0.250 1.0 Hf Hf15 1 0.542 0.458 0.250 1.0 Hf Hf16 1 0.458 0.542 0.750 1.0 Hf Hf17 1 0.084 0.542 0.750 1.0 Co Co18 1 0.667 0.333 0.750 1.0 Co Co19 1 0.333 0.667 0.250 1.0 Mo Mo20 1 1.000 1.000 0.000 1.0 Mo Mo21 1 0.000 0.000 0.500 1.0 Mo Mo22 1 0.889 0.777 0.250 1.0 Mo Mo23 1 0.111 0.223 0.750 1.0 Mo Mo24 1 0.223 0.111 0.250 1.0 Mo Mo25 1 0.889 0.111 0.250 1.0 Mo Mo26 1 0.111 0.889 0.750 1.0 Mo Mo27 1 0.777 0.889 0.750 1.0 [/CIF]

Eu2SnSe5

Pbam

orthorhombic

Eu2SnSe5 crystallizes in the orthorhombic Pbam space group. Eu(1) is bonded in a 9-coordinate geometry to two equivalent Se(1), three equivalent Se(3), and four equivalent Se(2) atoms. Sn(1) is bonded to two equivalent Se(2) and four equivalent Se(3) atoms to form edge-sharing SnSe6 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a square co-planar geometry to four equivalent Eu(1) atoms. In the second Se site, Se(2) is bonded to four equivalent Eu(1) and one Sn(1) atom to form a mixture of corner and edge-sharing SeEu4Sn square pyramids. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to three equivalent Eu(1) and two equivalent Sn(1) atoms.

Eu2SnSe5 crystallizes in the orthorhombic Pbam space group. Eu(1) is bonded in a 9-coordinate geometry to two equivalent Se(1), three equivalent Se(3), and four equivalent Se(2) atoms. Both Eu(1)-Se(1) bond lengths are 3.02 Å. There are a spread of Eu(1)-Se(3) bond distances ranging from 3.27-3.48 Å. There are two shorter (3.09 Å) and two longer (3.10 Å) Eu(1)-Se(2) bond lengths. Sn(1) is bonded to two equivalent Se(2) and four equivalent Se(3) atoms to form edge-sharing SnSe6 octahedra. Both Sn(1)-Se(2) bond lengths are 2.68 Å. All Sn(1)-Se(3) bond lengths are 2.75 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a square co-planar geometry to four equivalent Eu(1) atoms. In the second Se site, Se(2) is bonded to four equivalent Eu(1) and one Sn(1) atom to form a mixture of corner and edge-sharing SeEu4Sn square pyramids. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to three equivalent Eu(1) and two equivalent Sn(1) atoms.

[CIF] data_Eu2SnSe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.089 _cell_length_b 8.225 _cell_length_c 11.997 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2SnSe5 _chemical_formula_sum 'Eu4 Sn2 Se10' _cell_volume 403.492 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.500 0.595 0.173 1.0 Eu Eu1 1 0.500 0.405 0.827 1.0 Eu Eu2 1 0.500 0.905 0.673 1.0 Eu Eu3 1 0.500 0.095 0.327 1.0 Sn Sn4 1 0.000 0.500 0.500 1.0 Sn Sn5 1 0.000 0.000 0.000 1.0 Se Se6 1 0.000 0.000 0.500 1.0 Se Se7 1 0.000 0.500 0.000 1.0 Se Se8 1 0.000 0.873 0.205 1.0 Se Se9 1 0.000 0.127 0.795 1.0 Se Se10 1 0.000 0.627 0.705 1.0 Se Se11 1 0.000 0.373 0.295 1.0 Se Se12 1 0.500 0.705 0.438 1.0 Se Se13 1 0.500 0.295 0.562 1.0 Se Se14 1 0.500 0.795 0.938 1.0 Se Se15 1 0.500 0.205 0.062 1.0 [/CIF]

K2Mg(CO3)2

R-3m

trigonal

K2Mg(CO3)2 crystallizes in the trigonal R-3m space group. K(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. Mg(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. C(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a 2-coordinate geometry to three equivalent K(1), one Mg(1), and one C(1) atom.

K2Mg(CO3)2 crystallizes in the trigonal R-3m space group. K(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. There are six shorter (2.73 Å) and three longer (2.91 Å) K(1)-O(1) bond lengths. Mg(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Mg(1)-O(1) bond lengths are 2.09 Å. C(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. All C(1)-O(1) bond lengths are 1.29 Å. O(1) is bonded in a 2-coordinate geometry to three equivalent K(1), one Mg(1), and one C(1) atom.

[CIF] data_K2Mg(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.432 _cell_length_b 6.432 _cell_length_c 6.432 _cell_angle_alpha 47.293 _cell_angle_beta 47.293 _cell_angle_gamma 47.293 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Mg(CO3)2 _chemical_formula_sum 'K2 Mg1 C2 O6' _cell_volume 131.445 _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 0.790 0.790 0.790 1.0 K K1 1 0.210 0.210 0.210 1.0 Mg Mg2 1 0.000 0.000 0.000 1.0 C C3 1 0.596 0.596 0.596 1.0 C C4 1 0.404 0.404 0.404 1.0 O O5 1 0.261 0.695 0.261 1.0 O O6 1 0.261 0.261 0.695 1.0 O O7 1 0.695 0.261 0.261 1.0 O O8 1 0.305 0.739 0.739 1.0 O O9 1 0.739 0.739 0.305 1.0 O O10 1 0.739 0.305 0.739 1.0 [/CIF]

Fe4O5F3

C2/m

monoclinic

Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra, an edgeedge with one Fe(5)O2F4 octahedra, and an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Fe site, Fe(3) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, an edgeedge with one Fe(4)O4F2 octahedra, and an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(4), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, an edgeedge with one Fe(4)O4F2 octahedra, and an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(3), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom.

Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra, an edgeedge with one Fe(5)O2F4 octahedra, and an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. The Fe(1)-O(2) bond length is 1.92 Å. Both Fe(1)-O(1) bond lengths are 1.95 Å. The Fe(1)-F(1) bond length is 2.01 Å. The Fe(1)-F(2) bond length is 2.06 Å. The Fe(1)-F(3) bond length is 2.11 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. Both Fe(2)-O(2) bond lengths are 1.94 Å. Both Fe(2)-O(4) bond lengths are 1.98 Å. Both Fe(2)-F(1) bond lengths are 2.07 Å. In the third Fe site, Fe(3) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, an edgeedge with one Fe(4)O4F2 octahedra, and an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-52°. The Fe(3)-O(2) bond length is 1.99 Å. Both Fe(3)-O(1) bond lengths are 2.00 Å. Both Fe(3)-O(3) bond lengths are 1.98 Å. The Fe(3)-F(1) bond length is 2.39 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(4), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, an edgeedge with one Fe(4)O4F2 octahedra, and an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-53°. Both Fe(4)-O(1) bond lengths are 1.94 Å. Both Fe(4)-O(4) bond lengths are 1.96 Å. The Fe(4)-F(2) bond length is 2.19 Å. The Fe(4)-F(3) bond length is 2.18 Å. In the fifth Fe site, Fe(5) is bonded to two equivalent O(3), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Both Fe(5)-O(3) bond lengths are 1.92 Å. Both Fe(5)-F(2) bond lengths are 2.03 Å. Both Fe(5)-F(3) bond lengths are 2.04 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom.

[CIF] data_Fe4O5F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.689 _cell_length_b 7.689 _cell_length_c 7.048 _cell_angle_alpha 62.988 _cell_angle_beta 62.988 _cell_angle_gamma 49.141 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe4O5F3 _chemical_formula_sum 'Fe8 O10 F6' _cell_volume 273.035 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.258 0.258 0.731 1.0 Fe Fe1 1 0.742 0.742 0.269 1.0 Fe Fe2 1 0.500 0.500 0.500 1.0 Fe Fe3 1 0.623 0.623 0.842 1.0 Fe Fe4 1 0.126 0.126 0.371 1.0 Fe Fe5 1 0.377 0.377 0.158 1.0 Fe Fe6 1 0.874 0.874 0.629 1.0 Fe Fe7 1 0.000 0.000 0.000 1.0 O O8 1 0.946 0.556 0.743 1.0 O O9 1 0.054 0.444 0.257 1.0 O O10 1 0.556 0.946 0.743 1.0 O O11 1 0.620 0.620 0.564 1.0 O O12 1 0.380 0.380 0.436 1.0 O O13 1 0.699 0.301 0.000 1.0 O O14 1 0.190 0.810 0.500 1.0 O O15 1 0.444 0.054 0.257 1.0 O O16 1 0.301 0.699 0.000 1.0 O O17 1 0.810 0.190 0.500 1.0 F F18 1 0.626 0.626 0.178 1.0 F F19 1 0.124 0.124 0.684 1.0 F F20 1 0.374 0.374 0.822 1.0 F F21 1 0.128 0.128 0.060 1.0 F F22 1 0.876 0.876 0.316 1.0 F F23 1 0.872 0.872 0.940 1.0 [/CIF]

Ho3Ru4Ge13

Pm-3n

cubic

Ho3Ru4Ge13 crystallizes in the cubic Pm-3n space group. Ho(1) is bonded in a 16-coordinate geometry to four equivalent Ru(1) and twelve equivalent Ge(2) atoms. Ru(1) is bonded in a 9-coordinate geometry to three equivalent Ho(1) and six equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 6-coordinate geometry to three equivalent Ho(1), two equivalent Ru(1), one Ge(1), and one Ge(2) atom. In the second Ge site, Ge(1) is bonded in a cuboctahedral geometry to twelve equivalent Ge(2) atoms.

Ho3Ru4Ge13 crystallizes in the cubic Pm-3n space group. Ho(1) is bonded in a 16-coordinate geometry to four equivalent Ru(1) and twelve equivalent Ge(2) atoms. All Ho(1)-Ru(1) bond lengths are 3.19 Å. There are eight shorter (3.16 Å) and four longer (3.21 Å) Ho(1)-Ge(2) bond lengths. Ru(1) is bonded in a 9-coordinate geometry to three equivalent Ho(1) and six equivalent Ge(2) atoms. All Ru(1)-Ge(2) bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 6-coordinate geometry to three equivalent Ho(1), two equivalent Ru(1), one Ge(1), and one Ge(2) atom. The Ge(2)-Ge(1) bond length is 3.08 Å. The Ge(2)-Ge(2) bond length is 2.69 Å. In the second Ge site, Ge(1) is bonded in a cuboctahedral geometry to twelve equivalent Ge(2) atoms.

[CIF] data_Ho3Ge13Ru4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.034 _cell_length_b 9.034 _cell_length_c 9.034 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho3Ge13Ru4 _chemical_formula_sum 'Ho6 Ge26 Ru8' _cell_volume 737.344 _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 0.000 0.500 0.750 1.0 Ho Ho1 1 0.500 0.250 0.000 1.0 Ho Ho2 1 0.750 0.000 0.500 1.0 Ho Ho3 1 0.000 0.500 0.250 1.0 Ho Ho4 1 0.500 0.750 0.000 1.0 Ho Ho5 1 0.250 0.000 0.500 1.0 Ge Ge6 1 0.500 0.500 0.500 1.0 Ge Ge7 1 0.000 0.000 0.000 1.0 Ge Ge8 1 0.807 0.351 0.500 1.0 Ge Ge9 1 0.649 0.500 0.807 1.0 Ge Ge10 1 0.500 0.193 0.649 1.0 Ge Ge11 1 0.193 0.649 0.500 1.0 Ge Ge12 1 0.351 0.500 0.193 1.0 Ge Ge13 1 0.500 0.807 0.351 1.0 Ge Ge14 1 0.807 0.649 0.500 1.0 Ge Ge15 1 0.649 0.500 0.193 1.0 Ge Ge16 1 0.193 0.351 0.500 1.0 Ge Ge17 1 0.351 0.500 0.807 1.0 Ge Ge18 1 0.500 0.807 0.649 1.0 Ge Ge19 1 0.500 0.193 0.351 1.0 Ge Ge20 1 0.307 0.000 0.851 1.0 Ge Ge21 1 0.149 0.307 0.000 1.0 Ge Ge22 1 0.000 0.149 0.693 1.0 Ge Ge23 1 0.693 0.000 0.149 1.0 Ge Ge24 1 0.851 0.693 0.000 1.0 Ge Ge25 1 0.000 0.851 0.307 1.0 Ge Ge26 1 0.307 0.000 0.149 1.0 Ge Ge27 1 0.149 0.693 0.000 1.0 Ge Ge28 1 0.693 0.000 0.851 1.0 Ge Ge29 1 0.851 0.307 0.000 1.0 Ge Ge30 1 0.000 0.149 0.307 1.0 Ge Ge31 1 0.000 0.851 0.693 1.0 Ru Ru32 1 0.750 0.250 0.750 1.0 Ru Ru33 1 0.250 0.750 0.250 1.0 Ru Ru34 1 0.750 0.750 0.250 1.0 Ru Ru35 1 0.250 0.250 0.750 1.0 Ru Ru36 1 0.250 0.750 0.750 1.0 Ru Ru37 1 0.750 0.250 0.250 1.0 Ru Ru38 1 0.250 0.250 0.250 1.0 Ru Ru39 1 0.750 0.750 0.750 1.0 [/CIF]

Gd3Si2S8Br

C2/c

monoclinic

Gd3Si2S8Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(4), three equivalent S(2), and one Br(1) atom. In the second Gd site, Gd(2) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(4), four equivalent S(3), and one Br(1) atom. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(4) is bonded to one Gd(2), two equivalent Gd(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SGd3Si trigonal pyramids. In the second S site, S(1) is bonded to one Gd(2), two equivalent Gd(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SGd3Si trigonal pyramids. In the third S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd(1) and one Si(1) atom. In the fourth S site, S(3) is bonded in a 4-coordinate geometry to one Gd(1), two equivalent Gd(2), and one Si(1) atom. Br(1) is bonded in a distorted single-bond geometry to one Gd(2) and two equivalent Gd(1) atoms.

Gd3Si2S8Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(4), three equivalent S(2), and one Br(1) atom. The Gd(1)-S(3) bond length is 2.88 Å. There is one shorter (2.95 Å) and one longer (3.07 Å) Gd(1)-S(1) bond length. There is one shorter (2.89 Å) and one longer (2.98 Å) Gd(1)-S(4) bond length. There are a spread of Gd(1)-S(2) bond distances ranging from 2.88-3.00 Å. The Gd(1)-Br(1) bond length is 3.45 Å. In the second Gd site, Gd(2) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(4), four equivalent S(3), and one Br(1) atom. Both Gd(2)-S(1) bond lengths are 2.87 Å. Both Gd(2)-S(4) bond lengths are 2.87 Å. There are two shorter (3.12 Å) and two longer (3.52 Å) Gd(2)-S(3) bond lengths. The Gd(2)-Br(1) bond length is 2.92 Å. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. The Si(1)-S(1) bond length is 2.13 Å. The Si(1)-S(2) bond length is 2.13 Å. The Si(1)-S(3) bond length is 2.12 Å. The Si(1)-S(4) bond length is 2.13 Å. There are four inequivalent S sites. In the first S site, S(4) is bonded to one Gd(2), two equivalent Gd(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SGd3Si trigonal pyramids. In the second S site, S(1) is bonded to one Gd(2), two equivalent Gd(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SGd3Si trigonal pyramids. In the third S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd(1) and one Si(1) atom. In the fourth S site, S(3) is bonded in a 4-coordinate geometry to one Gd(1), two equivalent Gd(2), and one Si(1) atom. Br(1) is bonded in a distorted single-bond geometry to one Gd(2) and two equivalent Gd(1) atoms.

[CIF] data_Gd3Si2S8Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.743 _cell_length_b 8.743 _cell_length_c 10.862 _cell_angle_alpha 81.539 _cell_angle_beta 81.539 _cell_angle_gamma 51.463 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3Si2S8Br _chemical_formula_sum 'Gd6 Si4 S16 Br2' _cell_volume 640.714 _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 Gd Gd0 1 0.925 0.677 0.681 1.0 Gd Gd1 1 0.323 0.075 0.819 1.0 Gd Gd2 1 0.075 0.323 0.319 1.0 Gd Gd3 1 0.677 0.925 0.181 1.0 Gd Gd4 1 0.629 0.371 0.750 1.0 Gd Gd5 1 0.371 0.629 0.250 1.0 Si Si6 1 0.306 0.379 0.024 1.0 Si Si7 1 0.621 0.694 0.476 1.0 Si Si8 1 0.694 0.621 0.976 1.0 Si Si9 1 0.379 0.306 0.524 1.0 S S10 1 0.102 0.614 0.141 1.0 S S11 1 0.386 0.898 0.359 1.0 S S12 1 0.898 0.386 0.859 1.0 S S13 1 0.614 0.102 0.641 1.0 S S14 1 0.283 0.151 0.087 1.0 S S15 1 0.849 0.717 0.413 1.0 S S16 1 0.717 0.849 0.913 1.0 S S17 1 0.151 0.283 0.587 1.0 S S18 1 0.600 0.266 0.035 1.0 S S19 1 0.734 0.400 0.465 1.0 S S20 1 0.400 0.734 0.965 1.0 S S21 1 0.266 0.600 0.535 1.0 S S22 1 0.260 0.450 0.830 1.0 S S23 1 0.550 0.740 0.670 1.0 S S24 1 0.740 0.550 0.170 1.0 S S25 1 0.450 0.260 0.330 1.0 Br Br26 1 0.986 0.014 0.250 1.0 Br Br27 1 0.014 0.986 0.750 1.0 [/CIF]

NaSrCeMnO6

F-43m

cubic

NaSrCeMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Mn(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 Na(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent Na(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 Na(1), two equivalent Sr(1), one Ce(1), and one Mn(1) atom.

NaSrCeMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. All Na(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 Na(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Mn(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 Mn(1)O6 octahedra, faces with four equivalent Na(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. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mn(1)-O(1) bond lengths are 1.91 Å. O(1) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Sr(1), one Ce(1), and one Mn(1) atom.

[CIF] data_NaSrCeMnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.815 _cell_length_b 5.815 _cell_length_c 5.815 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrCeMnO6 _chemical_formula_sum 'Na1 Sr1 Ce1 Mn1 O6' _cell_volume 139.041 _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 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 Ce Ce2 1 0.000 0.000 0.000 1.0 Mn Mn3 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]

XeO3

P2_12_12_1

orthorhombic

XeO3 is Indium-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four XeO3 clusters. Xe(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Xe(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Xe(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Xe(1) atom.

XeO3 is Indium-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four XeO3 clusters. Xe(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. The Xe(1)-O(1) bond length is 1.88 Å. The Xe(1)-O(2) bond length is 1.92 Å. The Xe(1)-O(3) bond length is 1.90 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Xe(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Xe(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Xe(1) atom.

[CIF] data_XeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.531 _cell_length_b 6.155 _cell_length_c 8.250 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural XeO3 _chemical_formula_sum 'Xe4 O12' _cell_volume 280.880 _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 Xe Xe0 1 0.783 0.440 0.348 1.0 Xe Xe1 1 0.217 0.940 0.152 1.0 Xe Xe2 1 0.717 0.560 0.848 1.0 Xe Xe3 1 0.283 0.060 0.652 1.0 O O4 1 0.416 0.176 0.098 1.0 O O5 1 0.610 0.642 0.061 1.0 O O6 1 0.916 0.324 0.902 1.0 O O7 1 0.575 0.950 0.743 1.0 O O8 1 0.075 0.550 0.257 1.0 O O9 1 0.390 0.142 0.439 1.0 O O10 1 0.584 0.676 0.402 1.0 O O11 1 0.425 0.450 0.757 1.0 O O12 1 0.890 0.358 0.561 1.0 O O13 1 0.925 0.050 0.243 1.0 O O14 1 0.084 0.824 0.598 1.0 O O15 1 0.110 0.858 0.939 1.0 [/CIF]

KNaS2O7

P-1

triclinic

KNaS2O7 crystallizes in the triclinic P-1 space group. K(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(4), one O(7), two equivalent O(5), and three equivalent O(6) atoms. Na(1) is bonded to one O(2), one O(4), one O(5), one O(7), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with four equivalent S(2)O4 tetrahedra, and an edgeedge with one Na(1)O6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form SO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra and a cornercorner with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second S site, S(2) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form SO4 tetrahedra that share corners with four equivalent Na(1)O6 octahedra and a cornercorner with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-61°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Na(1), and one S(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent Na(1), and one S(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one K(1), one Na(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent K(1), one Na(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one K(1), one Na(1), and one S(2) atom.

KNaS2O7 crystallizes in the triclinic P-1 space group. K(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(4), one O(7), two equivalent O(5), and three equivalent O(6) atoms. The K(1)-O(2) bond length is 2.91 Å. The K(1)-O(3) bond length is 3.07 Å. The K(1)-O(4) bond length is 3.00 Å. The K(1)-O(7) bond length is 2.88 Å. There is one shorter (2.83 Å) and one longer (3.15 Å) K(1)-O(5) bond length. There are a spread of K(1)-O(6) bond distances ranging from 2.73-3.23 Å. Na(1) is bonded to one O(2), one O(4), one O(5), one O(7), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with four equivalent S(2)O4 tetrahedra, and an edgeedge with one Na(1)O6 octahedra. The Na(1)-O(2) bond length is 2.35 Å. The Na(1)-O(4) bond length is 2.32 Å. The Na(1)-O(5) bond length is 2.36 Å. The Na(1)-O(7) bond length is 2.78 Å. There is one shorter (2.44 Å) and one longer (2.55 Å) Na(1)-O(3) bond length. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form SO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra and a cornercorner with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. The S(1)-O(1) bond length is 1.66 Å. The S(1)-O(4) bond length is 1.46 Å. The S(1)-O(5) bond length is 1.47 Å. The S(1)-O(6) bond length is 1.45 Å. In the second S site, S(2) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form SO4 tetrahedra that share corners with four equivalent Na(1)O6 octahedra and a cornercorner with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-61°. The S(2)-O(1) bond length is 1.68 Å. The S(2)-O(2) bond length is 1.46 Å. The S(2)-O(3) bond length is 1.47 Å. The S(2)-O(7) bond length is 1.45 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Na(1), and one S(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent Na(1), and one S(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one K(1), one Na(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent K(1), one Na(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one K(1), one Na(1), and one S(2) atom.

[CIF] data_KNaS2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.988 _cell_length_b 7.348 _cell_length_c 7.597 _cell_angle_alpha 101.503 _cell_angle_beta 90.126 _cell_angle_gamma 94.396 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaS2O7 _chemical_formula_sum 'K2 Na2 S4 O14' _cell_volume 326.493 _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 0.226 0.777 0.431 1.0 K K1 1 0.774 0.223 0.569 1.0 Na Na2 1 0.208 0.644 0.898 1.0 Na Na3 1 0.792 0.356 0.102 1.0 S S4 1 0.716 0.725 0.697 1.0 S S5 1 0.724 0.826 0.098 1.0 S S6 1 0.276 0.174 0.902 1.0 S S7 1 0.284 0.275 0.303 1.0 O O8 1 0.739 0.876 0.893 1.0 O O9 1 0.500 0.261 0.887 1.0 O O10 1 0.901 0.699 0.108 1.0 O O11 1 0.503 0.376 0.307 1.0 O O12 1 0.261 0.124 0.107 1.0 O O13 1 0.500 0.739 0.113 1.0 O O14 1 0.099 0.301 0.892 1.0 O O15 1 0.497 0.624 0.693 1.0 O O16 1 0.097 0.394 0.305 1.0 O O17 1 0.260 0.149 0.428 1.0 O O18 1 0.232 0.988 0.795 1.0 O O19 1 0.740 0.851 0.572 1.0 O O20 1 0.903 0.606 0.695 1.0 O O21 1 0.768 0.012 0.205 1.0 [/CIF]

V2OF5

P1

triclinic

V2OF5 crystallizes in the triclinic P1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(10), one F(2), one F(3), one F(6), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. In the second V site, V(2) is bonded to one O(2), one F(10), one F(2), one F(3), one F(5), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. In the third V site, V(3) is bonded to one O(1), one F(1), one F(4), one F(5), one F(7), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. In the fourth V site, V(4) is bonded to one O(1), one F(1), one F(4), one F(6), one F(8), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one V(3) and one V(4) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the ninth F site, F(9) is bonded in a bent 120 degrees geometry to one V(3) and one V(4) atom. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom.

V2OF5 crystallizes in the triclinic P1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(10), one F(2), one F(3), one F(6), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. The V(1)-O(2) bond length is 1.69 Å. The V(1)-F(10) bond length is 1.97 Å. The V(1)-F(2) bond length is 2.01 Å. The V(1)-F(3) bond length is 1.94 Å. The V(1)-F(6) bond length is 2.05 Å. The V(1)-F(8) bond length is 2.00 Å. In the second V site, V(2) is bonded to one O(2), one F(10), one F(2), one F(3), one F(5), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. The V(2)-O(2) bond length is 1.98 Å. The V(2)-F(10) bond length is 2.00 Å. The V(2)-F(2) bond length is 1.97 Å. The V(2)-F(3) bond length is 2.04 Å. The V(2)-F(5) bond length is 1.96 Å. The V(2)-F(7) bond length is 1.98 Å. In the third V site, V(3) is bonded to one O(1), one F(1), one F(4), one F(5), one F(7), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. The V(3)-O(1) bond length is 1.68 Å. The V(3)-F(1) bond length is 2.00 Å. The V(3)-F(4) bond length is 1.95 Å. The V(3)-F(5) bond length is 2.04 Å. The V(3)-F(7) bond length is 2.00 Å. The V(3)-F(9) bond length is 1.98 Å. In the fourth V site, V(4) is bonded to one O(1), one F(1), one F(4), one F(6), one F(8), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. The V(4)-O(1) bond length is 2.00 Å. The V(4)-F(1) bond length is 1.98 Å. The V(4)-F(4) bond length is 2.03 Å. The V(4)-F(6) bond length is 1.96 Å. The V(4)-F(8) bond length is 1.98 Å. The V(4)-F(9) bond length is 1.99 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one V(3) and one V(4) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the ninth F site, F(9) is bonded in a bent 120 degrees geometry to one V(3) and one V(4) atom. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom.

[CIF] data_V2OF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.632 _cell_length_b 4.899 _cell_length_c 4.906 _cell_angle_alpha 61.278 _cell_angle_beta 89.333 _cell_angle_gamma 89.054 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2OF5 _chemical_formula_sum 'V2 O1 F5' _cell_volume 97.612 _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 F F0 1 0.249 0.998 0.354 1.0 F F1 1 0.251 0.645 0.995 1.0 F F2 1 0.245 0.374 0.637 1.0 F F3 1 0.758 0.635 0.360 1.0 F F4 1 0.757 0.350 0.001 1.0 O O5 1 0.757 0.983 0.641 1.0 V V6 1 0.980 0.693 0.675 1.0 V V7 1 0.502 0.324 0.343 1.0 [/CIF]

CuCrZrS4

Pmc2_1

orthorhombic

CuCrZrS4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one S(2), one S(3), two equivalent S(4), and two equivalent S(7) atoms to form ZrS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. In the second Zr site, Zr(2) is bonded to one S(6), one S(8), two equivalent S(1), and two equivalent S(5) atoms to form ZrS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(4), two equivalent S(3), and two equivalent S(8) atoms to form CrS6 octahedra that share corners with four equivalent Zr(2)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. In the second Cr site, Cr(2) is bonded to one S(5), one S(7), two equivalent S(2), and two equivalent S(6) atoms to form CrS6 octahedra that share corners with four equivalent Zr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(4), two equivalent S(5), and two equivalent S(7) atoms. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(3), two equivalent S(6), and two equivalent S(8) atoms. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Zr(2), one Cr(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Cr(2), and one Cu(1) atom. In the third S site, S(3) is bonded to one Zr(1), two equivalent Cr(1), and two equivalent Cu(2) atoms to form distorted SZrCr2Cu2 trigonal bipyramids that share corners with two equivalent S(6)ZrCr2Cu2 trigonal bipyramids, an edgeedge with one S(6)ZrCr2Cu2 trigonal bipyramid, edges with two equivalent S(4)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Zr(1), one Cr(1), and two equivalent Cu(1) atoms to form distorted SZr2CrCu2 trigonal bipyramids that share corners with two equivalent S(5)Zr2CrCu2 trigonal bipyramids, an edgeedge with one S(5)Zr2CrCu2 trigonal bipyramid, edges with two equivalent S(4)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids. In the fifth S site, S(5) is bonded to two equivalent Zr(2), one Cr(2), and two equivalent Cu(1) atoms to form distorted SZr2CrCu2 trigonal bipyramids that share corners with two equivalent S(4)Zr2CrCu2 trigonal bipyramids, an edgeedge with one S(4)Zr2CrCu2 trigonal bipyramid, edges with two equivalent S(5)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(6)ZrCr2Cu2 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Zr(2), two equivalent Cr(2), and two equivalent Cu(2) atoms to form distorted SZrCr2Cu2 trigonal bipyramids that share corners with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids, an edgeedge with one S(3)ZrCr2Cu2 trigonal bipyramid, edges with two equivalent S(5)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(6)ZrCr2Cu2 trigonal bipyramids. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to two equivalent Zr(1), one Cr(2), and two equivalent Cu(1) atoms. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Zr(2), two equivalent Cr(1), and two equivalent Cu(2) atoms.

CuCrZrS4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one S(2), one S(3), two equivalent S(4), and two equivalent S(7) atoms to form ZrS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. The Zr(1)-S(2) bond length is 2.51 Å. The Zr(1)-S(3) bond length is 2.56 Å. Both Zr(1)-S(4) bond lengths are 2.59 Å. Both Zr(1)-S(7) bond lengths are 2.59 Å. In the second Zr site, Zr(2) is bonded to one S(6), one S(8), two equivalent S(1), and two equivalent S(5) atoms to form ZrS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. The Zr(2)-S(6) bond length is 2.59 Å. The Zr(2)-S(8) bond length is 2.61 Å. Both Zr(2)-S(1) bond lengths are 2.50 Å. Both Zr(2)-S(5) bond lengths are 2.58 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(4), two equivalent S(3), and two equivalent S(8) atoms to form CrS6 octahedra that share corners with four equivalent Zr(2)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. The Cr(1)-S(1) bond length is 2.39 Å. The Cr(1)-S(4) bond length is 2.39 Å. Both Cr(1)-S(3) bond lengths are 2.46 Å. Both Cr(1)-S(8) bond lengths are 2.44 Å. In the second Cr site, Cr(2) is bonded to one S(5), one S(7), two equivalent S(2), and two equivalent S(6) atoms to form CrS6 octahedra that share corners with four equivalent Zr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. The Cr(2)-S(5) bond length is 2.41 Å. The Cr(2)-S(7) bond length is 2.47 Å. Both Cr(2)-S(2) bond lengths are 2.36 Å. Both Cr(2)-S(6) bond lengths are 2.44 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(4), two equivalent S(5), and two equivalent S(7) atoms. The Cu(1)-S(2) bond length is 2.93 Å. Both Cu(1)-S(4) bond lengths are 2.72 Å. Both Cu(1)-S(5) bond lengths are 2.60 Å. Both Cu(1)-S(7) bond lengths are 2.79 Å. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(3), two equivalent S(6), and two equivalent S(8) atoms. The Cu(2)-S(1) bond length is 2.98 Å. Both Cu(2)-S(3) bond lengths are 2.70 Å. Both Cu(2)-S(6) bond lengths are 2.70 Å. Both Cu(2)-S(8) bond lengths are 2.98 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Zr(2), one Cr(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Cr(2), and one Cu(1) atom. In the third S site, S(3) is bonded to one Zr(1), two equivalent Cr(1), and two equivalent Cu(2) atoms to form distorted SZrCr2Cu2 trigonal bipyramids that share corners with two equivalent S(6)ZrCr2Cu2 trigonal bipyramids, an edgeedge with one S(6)ZrCr2Cu2 trigonal bipyramid, edges with two equivalent S(4)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Zr(1), one Cr(1), and two equivalent Cu(1) atoms to form distorted SZr2CrCu2 trigonal bipyramids that share corners with two equivalent S(5)Zr2CrCu2 trigonal bipyramids, an edgeedge with one S(5)Zr2CrCu2 trigonal bipyramid, edges with two equivalent S(4)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids. In the fifth S site, S(5) is bonded to two equivalent Zr(2), one Cr(2), and two equivalent Cu(1) atoms to form distorted SZr2CrCu2 trigonal bipyramids that share corners with two equivalent S(4)Zr2CrCu2 trigonal bipyramids, an edgeedge with one S(4)Zr2CrCu2 trigonal bipyramid, edges with two equivalent S(5)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(6)ZrCr2Cu2 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Zr(2), two equivalent Cr(2), and two equivalent Cu(2) atoms to form distorted SZrCr2Cu2 trigonal bipyramids that share corners with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids, an edgeedge with one S(3)ZrCr2Cu2 trigonal bipyramid, edges with two equivalent S(5)Zr2CrCu2 trigonal bipyramids, and edges with two equivalent S(6)ZrCr2Cu2 trigonal bipyramids. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to two equivalent Zr(1), one Cr(2), and two equivalent Cu(1) atoms. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Zr(2), two equivalent Cr(1), and two equivalent Cu(2) atoms.

[CIF] data_ZrCrCuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.558 _cell_length_b 11.164 _cell_length_c 12.807 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCrCuS4 _chemical_formula_sum 'Zr4 Cr4 Cu4 S16' _cell_volume 508.668 _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 0.500 0.940 0.867 1.0 Zr Zr1 1 0.500 0.440 0.133 1.0 Zr Zr2 1 0.500 0.911 0.339 1.0 Zr Zr3 1 0.500 0.411 0.661 1.0 Cr Cr4 1 0.000 0.056 0.637 1.0 Cr Cr5 1 0.000 0.556 0.363 1.0 Cr Cr6 1 0.000 0.086 0.157 1.0 Cr Cr7 1 0.000 0.586 0.843 1.0 Cu Cu8 1 0.500 0.754 0.092 1.0 Cu Cu9 1 0.000 0.248 0.405 1.0 Cu Cu10 1 0.000 0.748 0.595 1.0 Cu Cu11 1 0.500 0.254 0.908 1.0 S S12 1 0.000 0.970 0.466 1.0 S S13 1 0.500 0.042 0.043 1.0 S S14 1 0.500 0.542 0.957 1.0 S S15 1 0.000 0.470 0.534 1.0 S S16 1 0.500 0.908 0.669 1.0 S S17 1 0.000 0.099 0.819 1.0 S S18 1 0.000 0.599 0.181 1.0 S S19 1 0.500 0.408 0.331 1.0 S S20 1 0.000 0.875 0.196 1.0 S S21 1 0.500 0.133 0.281 1.0 S S22 1 0.500 0.633 0.719 1.0 S S23 1 0.000 0.375 0.804 1.0 S S24 1 0.000 0.785 0.927 1.0 S S25 1 0.500 0.193 0.585 1.0 S S26 1 0.500 0.693 0.415 1.0 S S27 1 0.000 0.285 0.073 1.0 [/CIF]

Yb3Os4Ge13

Pm-3n

cubic

Yb3Os4Ge13 crystallizes in the cubic Pm-3n space group. Yb(1) is bonded in a 16-coordinate geometry to four equivalent Os(1) and twelve equivalent Ge(2) atoms. Os(1) is bonded in a 9-coordinate geometry to three equivalent Yb(1) and six equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 7-coordinate geometry to three equivalent Yb(1), two equivalent Os(1), one Ge(1), and one Ge(2) atom. In the second Ge site, Ge(1) is bonded in a cuboctahedral geometry to twelve equivalent Ge(2) atoms.

Yb3Os4Ge13 crystallizes in the cubic Pm-3n space group. Yb(1) is bonded in a 16-coordinate geometry to four equivalent Os(1) and twelve equivalent Ge(2) atoms. All Yb(1)-Os(1) bond lengths are 3.22 Å. There are eight shorter (3.23 Å) and four longer (3.26 Å) Yb(1)-Ge(2) bond lengths. Os(1) is bonded in a 9-coordinate geometry to three equivalent Yb(1) and six equivalent Ge(2) atoms. All Os(1)-Ge(2) bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 7-coordinate geometry to three equivalent Yb(1), two equivalent Os(1), one Ge(1), and one Ge(2) atom. The Ge(2)-Ge(1) bond length is 2.98 Å. The Ge(2)-Ge(2) bond length is 2.64 Å. In the second Ge site, Ge(1) is bonded in a cuboctahedral geometry to twelve equivalent Ge(2) atoms.

[CIF] data_Yb3Ge13Os4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.108 _cell_length_b 9.108 _cell_length_c 9.108 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb3Ge13Os4 _chemical_formula_sum 'Yb6 Ge26 Os8' _cell_volume 755.555 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.500 0.000 0.750 1.0 Yb Yb1 1 0.000 0.250 0.500 1.0 Yb Yb2 1 0.750 0.500 0.000 1.0 Yb Yb3 1 0.500 0.000 0.250 1.0 Yb Yb4 1 0.000 0.750 0.500 1.0 Yb Yb5 1 0.250 0.500 0.000 1.0 Ge Ge6 1 0.500 0.500 0.500 1.0 Ge Ge7 1 0.000 0.000 0.000 1.0 Ge Ge8 1 0.645 0.206 0.500 1.0 Ge Ge9 1 0.794 0.500 0.645 1.0 Ge Ge10 1 0.500 0.355 0.794 1.0 Ge Ge11 1 0.355 0.794 0.500 1.0 Ge Ge12 1 0.206 0.500 0.355 1.0 Ge Ge13 1 0.500 0.645 0.206 1.0 Ge Ge14 1 0.645 0.794 0.500 1.0 Ge Ge15 1 0.794 0.500 0.355 1.0 Ge Ge16 1 0.355 0.206 0.500 1.0 Ge Ge17 1 0.206 0.500 0.645 1.0 Ge Ge18 1 0.500 0.645 0.794 1.0 Ge Ge19 1 0.500 0.355 0.206 1.0 Ge Ge20 1 0.145 0.000 0.706 1.0 Ge Ge21 1 0.294 0.145 0.000 1.0 Ge Ge22 1 0.000 0.294 0.855 1.0 Ge Ge23 1 0.855 0.000 0.294 1.0 Ge Ge24 1 0.706 0.855 0.000 1.0 Ge Ge25 1 0.000 0.706 0.145 1.0 Ge Ge26 1 0.145 0.000 0.294 1.0 Ge Ge27 1 0.294 0.855 0.000 1.0 Ge Ge28 1 0.855 0.000 0.706 1.0 Ge Ge29 1 0.706 0.145 0.000 1.0 Ge Ge30 1 0.000 0.294 0.145 1.0 Ge Ge31 1 0.000 0.706 0.855 1.0 Os Os32 1 0.750 0.250 0.750 1.0 Os Os33 1 0.250 0.750 0.250 1.0 Os Os34 1 0.750 0.750 0.250 1.0 Os Os35 1 0.250 0.250 0.750 1.0 Os Os36 1 0.250 0.750 0.750 1.0 Os Os37 1 0.750 0.250 0.250 1.0 Os Os38 1 0.250 0.250 0.250 1.0 Os Os39 1 0.750 0.750 0.750 1.0 [/CIF]

MgU7Zr3O20

P1

triclinic

MgU7Zr3O20 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(18), one O(19), two equivalent O(15), and two equivalent O(20) atoms to form distorted MgO6 octahedra that share edges with two equivalent U(6)O7 hexagonal pyramids, edges with two equivalent Zr(3)O7 hexagonal pyramids, and edges with two equivalent Mg(1)O6 octahedra. There are seven inequivalent U sites. In the first U site, U(1) is bonded in a body-centered cubic geometry to one O(1), one O(6), one O(7), one O(9), two equivalent O(13), and two equivalent O(5) atoms. In the second U site, U(2) is bonded in a body-centered cubic geometry to one O(12), one O(3), one O(7), one O(9), two equivalent O(11), and two equivalent O(4) atoms. In the third U site, U(3) is bonded in a body-centered cubic geometry to one O(10), one O(12), one O(14), one O(3), two equivalent O(17), and two equivalent O(8) atoms. In the fourth U site, U(4) is bonded in a body-centered cubic geometry to one O(11), one O(13), one O(17), one O(4), two equivalent O(3), and two equivalent O(9) atoms. In the fifth U site, U(5) is bonded in a 7-coordinate geometry to one O(16), one O(19), one O(8), two equivalent O(10), and two equivalent O(15) atoms. In the sixth U site, U(6) is bonded to one O(10), one O(14), one O(15), two equivalent O(16), and two equivalent O(19) atoms to form distorted UO7 hexagonal pyramids that share edges with two equivalent U(6)O7 hexagonal pyramids and edges with two equivalent Mg(1)O6 octahedra. In the seventh U site, U(7) is bonded in a 7-coordinate geometry to one O(1), one O(18), one O(6), two equivalent O(2), and two equivalent O(20) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one O(13), one O(4), one O(5), two equivalent O(1), and two equivalent O(7) atoms. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to one O(11), one O(16), one O(17), one O(8), two equivalent O(12), and two equivalent O(14) atoms. In the third Zr site, Zr(3) is bonded to one O(2), one O(20), one O(5), two equivalent O(18), and two equivalent O(6) atoms to form distorted ZrO7 hexagonal pyramids that share edges with two equivalent Zr(3)O7 hexagonal pyramids and edges with two equivalent Mg(1)O6 octahedra. There are twenty inequivalent O sites. In the first O site, O(1) is bonded to one U(1), one U(7), and two equivalent Zr(1) atoms to form OZr2U2 tetrahedra that share a cornercorner with one O(9)U4 tetrahedra, corners with two equivalent O(1)Zr2U2 tetrahedra, corners with two equivalent O(4)ZrU3 tetrahedra, corners with three equivalent O(7)Zr2U2 tetrahedra, corners with four equivalent O(5)Zr2U2 tetrahedra, an edgeedge with one O(6)Zr2U2 tetrahedra, an edgeedge with one O(7)Zr2U2 tetrahedra, and edges with two equivalent O(13)ZrU3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent U(7) and one Zr(3) atom. In the third O site, O(3) is bonded to one U(2), one U(3), and two equivalent U(4) atoms to form OU4 tetrahedra that share a cornercorner with one O(10)U4 tetrahedra, a cornercorner with one O(14)Zr2U2 tetrahedra, a cornercorner with one O(7)Zr2U2 tetrahedra, corners with two equivalent O(3)U4 tetrahedra, corners with two equivalent O(13)ZrU3 tetrahedra, corners with two equivalent O(8)ZrU3 tetrahedra, corners with three equivalent O(9)U4 tetrahedra, corners with four equivalent O(11)ZrU3 tetrahedra, an edgeedge with one O(9)U4 tetrahedra, an edgeedge with one O(12)Zr2U2 tetrahedra, edges with two equivalent O(17)ZrU3 tetrahedra, and edges with two equivalent O(4)ZrU3 tetrahedra. In the fourth O site, O(4) is bonded to one U(4), two equivalent U(2), and one Zr(1) atom to form OZrU3 tetrahedra that share a cornercorner with one O(5)Zr2U2 tetrahedra, a cornercorner with one O(17)ZrU3 tetrahedra, corners with two equivalent O(1)Zr2U2 tetrahedra, corners with two equivalent O(12)Zr2U2 tetrahedra, corners with two equivalent O(4)ZrU3 tetrahedra, corners with three equivalent O(11)ZrU3 tetrahedra, corners with four equivalent O(9)U4 tetrahedra, an edgeedge with one O(11)ZrU3 tetrahedra, an edgeedge with one O(13)ZrU3 tetrahedra, edges with two equivalent O(3)U4 tetrahedra, and edges with two equivalent O(7)Zr2U2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent U(1), one Zr(1), and one Zr(3) atom to form OZr2U2 tetrahedra that share a cornercorner with one O(4)ZrU3 tetrahedra, corners with two equivalent O(9)U4 tetrahedra, corners with two equivalent O(5)Zr2U2 tetrahedra, corners with three equivalent O(13)ZrU3 tetrahedra, corners with four equivalent O(1)Zr2U2 tetrahedra, an edgeedge with one O(13)ZrU3 tetrahedra, edges with two equivalent O(6)Zr2U2 tetrahedra, and edges with two equivalent O(7)Zr2U2 tetrahedra. In the sixth O site, O(6) is bonded to one U(1), one U(7), and two equivalent Zr(3) atoms to form OZr2U2 tetrahedra that share a cornercorner with one O(9)U4 tetrahedra, a cornercorner with one O(7)Zr2U2 tetrahedra, corners with two equivalent O(6)Zr2U2 tetrahedra, corners with two equivalent O(13)ZrU3 tetrahedra, an edgeedge with one O(1)Zr2U2 tetrahedra, and edges with two equivalent O(5)Zr2U2 tetrahedra. In the seventh O site, O(7) is bonded to one U(1), one U(2), and two equivalent Zr(1) atoms to form OZr2U2 tetrahedra that share a cornercorner with one O(3)U4 tetrahedra, a cornercorner with one O(12)Zr2U2 tetrahedra, a cornercorner with one O(6)Zr2U2 tetrahedra, corners with two equivalent O(7)Zr2U2 tetrahedra, corners with two equivalent O(11)ZrU3 tetrahedra, corners with three equivalent O(1)Zr2U2 tetrahedra, corners with four equivalent O(13)ZrU3 tetrahedra, an edgeedge with one O(9)U4 tetrahedra, an edgeedge with one O(1)Zr2U2 tetrahedra, edges with two equivalent O(5)Zr2U2 tetrahedra, and edges with two equivalent O(4)ZrU3 tetrahedra. In the eighth O site, O(8) is bonded to one U(5), two equivalent U(3), and one Zr(2) atom to form OZrU3 tetrahedra that share a cornercorner with one O(11)ZrU3 tetrahedra, corners with two equivalent O(3)U4 tetrahedra, corners with two equivalent O(8)ZrU3 tetrahedra, corners with three equivalent O(17)ZrU3 tetrahedra, corners with four equivalent O(14)Zr2U2 tetrahedra, corners with two equivalent O(15)Mg2U3 trigonal bipyramids, an edgeedge with one O(16)ZrU3 tetrahedra, an edgeedge with one O(17)ZrU3 tetrahedra, edges with two equivalent O(10)U4 tetrahedra, and edges with two equivalent O(12)Zr2U2 tetrahedra. In the ninth O site, O(9) is bonded to one U(1), one U(2), and two equivalent U(4) atoms to form OU4 tetrahedra that share a cornercorner with one O(1)Zr2U2 tetrahedra, a cornercorner with one O(12)Zr2U2 tetrahedra, a cornercorner with one O(6)Zr2U2 tetrahedra, corners with two equivalent O(9)U4 tetrahedra, corners with two equivalent O(5)Zr2U2 tetrahedra, corners with two equivalent O(17)ZrU3 tetrahedra, corners with three equivalent O(3)U4 tetrahedra, corners with four equivalent O(4)ZrU3 tetrahedra, an edgeedge with one O(3)U4 tetrahedra, an edgeedge with one O(7)Zr2U2 tetrahedra, edges with two equivalent O(11)ZrU3 tetrahedra, and edges with two equivalent O(13)ZrU3 tetrahedra. In the tenth O site, O(10) is bonded to one U(3), one U(6), and two equivalent U(5) atoms to form OU4 tetrahedra that share a cornercorner with one O(3)U4 tetrahedra, a cornercorner with one O(12)Zr2U2 tetrahedra, corners with two equivalent O(10)U4 tetrahedra, corners with two equivalent O(17)ZrU3 tetrahedra, corners with four equivalent O(16)ZrU3 tetrahedra, corners with three equivalent O(15)Mg2U3 trigonal bipyramids, an edgeedge with one O(14)Zr2U2 tetrahedra, edges with two equivalent O(8)ZrU3 tetrahedra, and an edgeedge with one O(15)Mg2U3 trigonal bipyramid. In the eleventh O site, O(11) is bonded to one U(4), two equivalent U(2), and one Zr(2) atom to form OZrU3 tetrahedra that share a cornercorner with one O(13)ZrU3 tetrahedra, a cornercorner with one O(16)ZrU3 tetrahedra, a cornercorner with one O(8)ZrU3 tetrahedra, corners with two equivalent O(14)Zr2U2 tetrahedra, corners with two equivalent O(7)Zr2U2 tetrahedra, corners with two equivalent O(11)ZrU3 tetrahedra, corners with three equivalent O(4)ZrU3 tetrahedra, corners with four equivalent O(3)U4 tetrahedra, an edgeedge with one O(17)ZrU3 tetrahedra, an edgeedge with one O(4)ZrU3 tetrahedra, edges with two equivalent O(9)U4 tetrahedra, and edges with two equivalent O(12)Zr2U2 tetrahedra. In the twelfth O site, O(12) is bonded to one U(2), one U(3), and two equivalent Zr(2) atoms to form OZr2U2 tetrahedra that share a cornercorner with one O(10)U4 tetrahedra, a cornercorner with one O(9)U4 tetrahedra, a cornercorner with one O(7)Zr2U2 tetrahedra, corners with two equivalent O(12)Zr2U2 tetrahedra, corners with two equivalent O(16)ZrU3 tetrahedra, corners with two equivalent O(4)ZrU3 tetrahedra, corners with three equivalent O(14)Zr2U2 tetrahedra, corners with four equivalent O(17)ZrU3 tetrahedra, an edgeedge with one O(3)U4 tetrahedra, an edgeedge with one O(14)Zr2U2 tetrahedra, edges with two equivalent O(11)ZrU3 tetrahedra, and edges with two equivalent O(8)ZrU3 tetrahedra. In the thirteenth O site, O(13) is bonded to one U(4), two equivalent U(1), and one Zr(1) atom to form OZrU3 tetrahedra that share a cornercorner with one O(11)ZrU3 tetrahedra, a cornercorner with one O(17)ZrU3 tetrahedra, corners with two equivalent O(3)U4 tetrahedra, corners with two equivalent O(6)Zr2U2 tetrahedra, corners with two equivalent O(13)ZrU3 tetrahedra, corners with three equivalent O(5)Zr2U2 tetrahedra, corners with four equivalent O(7)Zr2U2 tetrahedra, an edgeedge with one O(5)Zr2U2 tetrahedra, an edgeedge with one O(4)ZrU3 tetrahedra, edges with two equivalent O(9)U4 tetrahedra, and edges with two equivalent O(1)Zr2U2 tetrahedra. In the fourteenth O site, O(14) is bonded to one U(3), one U(6), and two equivalent Zr(2) atoms to form OZr2U2 tetrahedra that share a cornercorner with one O(3)U4 tetrahedra, corners with two equivalent O(14)Zr2U2 tetrahedra, corners with two equivalent O(11)ZrU3 tetrahedra, corners with three equivalent O(12)Zr2U2 tetrahedra, corners with four equivalent O(8)ZrU3 tetrahedra, a cornercorner with one O(15)Mg2U3 trigonal bipyramid, an edgeedge with one O(10)U4 tetrahedra, an edgeedge with one O(12)Zr2U2 tetrahedra, edges with two equivalent O(16)ZrU3 tetrahedra, and edges with two equivalent O(17)ZrU3 tetrahedra. In the fifteenth O site, O(15) is bonded to two equivalent Mg(1), one U(6), and two equivalent U(5) atoms to form distorted OMg2U3 trigonal bipyramids that share a cornercorner with one O(14)Zr2U2 tetrahedra, corners with two equivalent O(8)ZrU3 tetrahedra, corners with three equivalent O(10)U4 tetrahedra, an edgeedge with one O(10)U4 tetrahedra, edges with two equivalent O(16)ZrU3 tetrahedra, and edges with two equivalent O(15)Mg2U3 trigonal bipyramids. In the sixteenth O site, O(16) is bonded to one U(5), two equivalent U(6), and one Zr(2) atom to form OZrU3 tetrahedra that share a cornercorner with one O(11)ZrU3 tetrahedra, a cornercorner with one O(17)ZrU3 tetrahedra, corners with two equivalent O(12)Zr2U2 tetrahedra, corners with two equivalent O(16)ZrU3 tetrahedra, corners with four equivalent O(10)U4 tetrahedra, an edgeedge with one O(8)ZrU3 tetrahedra, edges with two equivalent O(14)Zr2U2 tetrahedra, and edges with two equivalent O(15)Mg2U3 trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one U(4), two equivalent U(3), and one Zr(2) atom to form OZrU3 tetrahedra that share a cornercorner with one O(13)ZrU3 tetrahedra, a cornercorner with one O(16)ZrU3 tetrahedra, a cornercorner with one O(4)ZrU3 tetrahedra, corners with two equivalent O(10)U4 tetrahedra, corners with two equivalent O(9)U4 tetrahedra, corners with two equivalent O(17)ZrU3 tetrahedra, corners with three equivalent O(8)ZrU3 tetrahedra, corners with four equivalent O(12)Zr2U2 tetrahedra, an edgeedge with one O(11)ZrU3 tetrahedra, an edgeedge with one O(8)ZrU3 tetrahedra, edges with two equivalent O(3)U4 tetrahedra, and edges with two equivalent O(14)Zr2U2 tetrahedra. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Mg(1), one U(7), and two equivalent Zr(3) atoms. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Mg(1), one U(5), and two equivalent U(6) atoms. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to two equivalent Mg(1), two equivalent U(7), and one Zr(3) atom.

MgU7Zr3O20 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(18), one O(19), two equivalent O(15), and two equivalent O(20) atoms to form distorted MgO6 octahedra that share edges with two equivalent U(6)O7 hexagonal pyramids, edges with two equivalent Zr(3)O7 hexagonal pyramids, and edges with two equivalent Mg(1)O6 octahedra. The Mg(1)-O(18) bond length is 2.03 Å. The Mg(1)-O(19) bond length is 2.09 Å. There is one shorter (2.65 Å) and one longer (2.67 Å) Mg(1)-O(15) bond length. There is one shorter (2.16 Å) and one longer (2.17 Å) Mg(1)-O(20) bond length. There are seven inequivalent U sites. In the first U site, U(1) is bonded in a body-centered cubic geometry to one O(1), one O(6), one O(7), one O(9), two equivalent O(13), and two equivalent O(5) atoms. The U(1)-O(1) bond length is 2.47 Å. The U(1)-O(6) bond length is 2.31 Å. The U(1)-O(7) bond length is 2.37 Å. The U(1)-O(9) bond length is 2.38 Å. There is one shorter (2.29 Å) and one longer (2.30 Å) U(1)-O(13) bond length. Both U(1)-O(5) bond lengths are 2.41 Å. In the second U site, U(2) is bonded in a body-centered cubic geometry to one O(12), one O(3), one O(7), one O(9), two equivalent O(11), and two equivalent O(4) atoms. The U(2)-O(12) bond length is 2.42 Å. The U(2)-O(3) bond length is 2.30 Å. The U(2)-O(7) bond length is 2.39 Å. The U(2)-O(9) bond length is 2.31 Å. There is one shorter (2.30 Å) and one longer (2.31 Å) U(2)-O(11) bond length. Both U(2)-O(4) bond lengths are 2.34 Å. In the third U site, U(3) is bonded in a body-centered cubic geometry to one O(10), one O(12), one O(14), one O(3), two equivalent O(17), and two equivalent O(8) atoms. The U(3)-O(10) bond length is 2.45 Å. The U(3)-O(12) bond length is 2.34 Å. The U(3)-O(14) bond length is 2.32 Å. The U(3)-O(3) bond length is 2.35 Å. Both U(3)-O(17) bond lengths are 2.32 Å. Both U(3)-O(8) bond lengths are 2.31 Å. In the fourth U site, U(4) is bonded in a body-centered cubic geometry to one O(11), one O(13), one O(17), one O(4), two equivalent O(3), and two equivalent O(9) atoms. The U(4)-O(11) bond length is 2.34 Å. The U(4)-O(13) bond length is 2.49 Å. The U(4)-O(17) bond length is 2.38 Å. The U(4)-O(4) bond length is 2.35 Å. Both U(4)-O(3) bond lengths are 2.32 Å. There is one shorter (2.30 Å) and one longer (2.31 Å) U(4)-O(9) bond length. In the fifth U site, U(5) is bonded in a 7-coordinate geometry to one O(16), one O(19), one O(8), two equivalent O(10), and two equivalent O(15) atoms. The U(5)-O(16) bond length is 2.28 Å. The U(5)-O(19) bond length is 2.77 Å. The U(5)-O(8) bond length is 2.35 Å. Both U(5)-O(10) bond lengths are 2.28 Å. There is one shorter (2.40 Å) and one longer (2.42 Å) U(5)-O(15) bond length. In the sixth U site, U(6) is bonded to one O(10), one O(14), one O(15), two equivalent O(16), and two equivalent O(19) atoms to form distorted UO7 hexagonal pyramids that share edges with two equivalent U(6)O7 hexagonal pyramids and edges with two equivalent Mg(1)O6 octahedra. The U(6)-O(10) bond length is 2.26 Å. The U(6)-O(14) bond length is 2.30 Å. The U(6)-O(15) bond length is 2.29 Å. Both U(6)-O(16) bond lengths are 2.32 Å. Both U(6)-O(19) bond lengths are 2.33 Å. In the seventh U site, U(7) is bonded in a 7-coordinate geometry to one O(1), one O(18), one O(6), two equivalent O(2), and two equivalent O(20) atoms. The U(7)-O(1) bond length is 2.29 Å. The U(7)-O(18) bond length is 2.62 Å. The U(7)-O(6) bond length is 2.29 Å. Both U(7)-O(2) bond lengths are 2.18 Å. Both U(7)-O(20) bond lengths are 2.82 Å. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one O(13), one O(4), one O(5), two equivalent O(1), and two equivalent O(7) atoms. The Zr(1)-O(13) bond length is 2.17 Å. The Zr(1)-O(4) bond length is 2.14 Å. The Zr(1)-O(5) bond length is 2.23 Å. There is one shorter (2.31 Å) and one longer (2.33 Å) Zr(1)-O(1) bond length. There is one shorter (2.22 Å) and one longer (2.23 Å) Zr(1)-O(7) bond length. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to one O(11), one O(16), one O(17), one O(8), two equivalent O(12), and two equivalent O(14) atoms. The Zr(2)-O(11) bond length is 2.26 Å. The Zr(2)-O(16) bond length is 2.27 Å. The Zr(2)-O(17) bond length is 2.23 Å. The Zr(2)-O(8) bond length is 2.30 Å. Both Zr(2)-O(12) bond lengths are 2.24 Å. There is one shorter (2.27 Å) and one longer (2.28 Å) Zr(2)-O(14) bond length. In the third Zr site, Zr(3) is bonded to one O(2), one O(20), one O(5), two equivalent O(18), and two equivalent O(6) atoms to form distorted ZrO7 hexagonal pyramids that share edges with two equivalent Zr(3)O7 hexagonal pyramids and edges with two equivalent Mg(1)O6 octahedra. The Zr(3)-O(2) bond length is 2.13 Å. The Zr(3)-O(20) bond length is 2.13 Å. The Zr(3)-O(5) bond length is 2.13 Å. There is one shorter (2.26 Å) and one longer (2.27 Å) Zr(3)-O(18) bond length. There is one shorter (2.30 Å) and one longer (2.31 Å) Zr(3)-O(6) bond length. There are twenty inequivalent O sites. In the first O site, O(1) is bonded to one U(1), one U(7), and two equivalent Zr(1) atoms to form OZr2U2 tetrahedra that share a cornercorner with one O(9)U4 tetrahedra, corners with two equivalent O(1)Zr2U2 tetrahedra, corners with two equivalent O(4)ZrU3 tetrahedra, corners with three equivalent O(7)Zr2U2 tetrahedra, corners with four equivalent O(5)Zr2U2 tetrahedra, an edgeedge with one O(6)Zr2U2 tetrahedra, an edgeedge with one O(7)Zr2U2 tetrahedra, and edges with two equivalent O(13)ZrU3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent U(7) and one Zr(3) atom. In the third O site, O(3) is bonded to one U(2), one U(3), and two equivalent U(4) atoms to form OU4 tetrahedra that share a cornercorner with one O(10)U4 tetrahedra, a cornercorner with one O(14)Zr2U2 tetrahedra, a cornercorner with one O(7)Zr2U2 tetrahedra, corners with two equivalent O(3)U4 tetrahedra, corners with two equivalent O(13)ZrU3 tetrahedra, corners with two equivalent O(8)ZrU3 tetrahedra, corners with three equivalent O(9)U4 tetrahedra, corners with four equivalent O(11)ZrU3 tetrahedra, an edgeedge with one O(9)U4 tetrahedra, an edgeedge with one O(12)Zr2U2 tetrahedra, edges with two equivalent O(17)ZrU3 tetrahedra, and edges with two equivalent O(4)ZrU3 tetrahedra. In the fourth O site, O(4) is bonded to one U(4), two equivalent U(2), and one Zr(1) atom to form OZrU3 tetrahedra that share a cornercorner with one O(5)Zr2U2 tetrahedra, a cornercorner with one O(17)ZrU3 tetrahedra, corners with two equivalent O(1)Zr2U2 tetrahedra, corners with two equivalent O(12)Zr2U2 tetrahedra, corners with two equivalent O(4)ZrU3 tetrahedra, corners with three equivalent O(11)ZrU3 tetrahedra, corners with four equivalent O(9)U4 tetrahedra, an edgeedge with one O(11)ZrU3 tetrahedra, an edgeedge with one O(13)ZrU3 tetrahedra, edges with two equivalent O(3)U4 tetrahedra, and edges with two equivalent O(7)Zr2U2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent U(1), one Zr(1), and one Zr(3) atom to form OZr2U2 tetrahedra that share a cornercorner with one O(4)ZrU3 tetrahedra, corners with two equivalent O(9)U4 tetrahedra, corners with two equivalent O(5)Zr2U2 tetrahedra, corners with three equivalent O(13)ZrU3 tetrahedra, corners with four equivalent O(1)Zr2U2 tetrahedra, an edgeedge with one O(13)ZrU3 tetrahedra, edges with two equivalent O(6)Zr2U2 tetrahedra, and edges with two equivalent O(7)Zr2U2 tetrahedra. In the sixth O site, O(6) is bonded to one U(1), one U(7), and two equivalent Zr(3) atoms to form OZr2U2 tetrahedra that share a cornercorner with one O(9)U4 tetrahedra, a cornercorner with one O(7)Zr2U2 tetrahedra, corners with two equivalent O(6)Zr2U2 tetrahedra, corners with two equivalent O(13)ZrU3 tetrahedra, an edgeedge with one O(1)Zr2U2 tetrahedra, and edges with two equivalent O(5)Zr2U2 tetrahedra. In the seventh O site, O(7) is bonded to one U(1), one U(2), and two equivalent Zr(1) atoms to form OZr2U2 tetrahedra that share a cornercorner with one O(3)U4 tetrahedra, a cornercorner with one O(12)Zr2U2 tetrahedra, a cornercorner with one O(6)Zr2U2 tetrahedra, corners with two equivalent O(7)Zr2U2 tetrahedra, corners with two equivalent O(11)ZrU3 tetrahedra, corners with three equivalent O(1)Zr2U2 tetrahedra, corners with four equivalent O(13)ZrU3 tetrahedra, an edgeedge with one O(9)U4 tetrahedra, an edgeedge with one O(1)Zr2U2 tetrahedra, edges with two equivalent O(5)Zr2U2 tetrahedra, and edges with two equivalent O(4)ZrU3 tetrahedra. In the eighth O site, O(8) is bonded to one U(5), two equivalent U(3), and one Zr(2) atom to form OZrU3 tetrahedra that share a cornercorner with one O(11)ZrU3 tetrahedra, corners with two equivalent O(3)U4 tetrahedra, corners with two equivalent O(8)ZrU3 tetrahedra, corners with three equivalent O(17)ZrU3 tetrahedra, corners with four equivalent O(14)Zr2U2 tetrahedra, corners with two equivalent O(15)Mg2U3 trigonal bipyramids, an edgeedge with one O(16)ZrU3 tetrahedra, an edgeedge with one O(17)ZrU3 tetrahedra, edges with two equivalent O(10)U4 tetrahedra, and edges with two equivalent O(12)Zr2U2 tetrahedra. In the ninth O site, O(9) is bonded to one U(1), one U(2), and two equivalent U(4) atoms to form OU4 tetrahedra that share a cornercorner with one O(1)Zr2U2 tetrahedra, a cornercorner with one O(12)Zr2U2 tetrahedra, a cornercorner with one O(6)Zr2U2 tetrahedra, corners with two equivalent O(9)U4 tetrahedra, corners with two equivalent O(5)Zr2U2 tetrahedra, corners with two equivalent O(17)ZrU3 tetrahedra, corners with three equivalent O(3)U4 tetrahedra, corners with four equivalent O(4)ZrU3 tetrahedra, an edgeedge with one O(3)U4 tetrahedra, an edgeedge with one O(7)Zr2U2 tetrahedra, edges with two equivalent O(11)ZrU3 tetrahedra, and edges with two equivalent O(13)ZrU3 tetrahedra. In the tenth O site, O(10) is bonded to one U(3), one U(6), and two equivalent U(5) atoms to form OU4 tetrahedra that share a cornercorner with one O(3)U4 tetrahedra, a cornercorner with one O(12)Zr2U2 tetrahedra, corners with two equivalent O(10)U4 tetrahedra, corners with two equivalent O(17)ZrU3 tetrahedra, corners with four equivalent O(16)ZrU3 tetrahedra, corners with three equivalent O(15)Mg2U3 trigonal bipyramids, an edgeedge with one O(14)Zr2U2 tetrahedra, edges with two equivalent O(8)ZrU3 tetrahedra, and an edgeedge with one O(15)Mg2U3 trigonal bipyramid. In the eleventh O site, O(11) is bonded to one U(4), two equivalent U(2), and one Zr(2) atom to form OZrU3 tetrahedra that share a cornercorner with one O(13)ZrU3 tetrahedra, a cornercorner with one O(16)ZrU3 tetrahedra, a cornercorner with one O(8)ZrU3 tetrahedra, corners with two equivalent O(14)Zr2U2 tetrahedra, corners with two equivalent O(7)Zr2U2 tetrahedra, corners with two equivalent O(11)ZrU3 tetrahedra, corners with three equivalent O(4)ZrU3 tetrahedra, corners with four equivalent O(3)U4 tetrahedra, an edgeedge with one O(17)ZrU3 tetrahedra, an edgeedge with one O(4)ZrU3 tetrahedra, edges with two equivalent O(9)U4 tetrahedra, and edges with two equivalent O(12)Zr2U2 tetrahedra. In the twelfth O site, O(12) is bonded to one U(2), one U(3), and two equivalent Zr(2) atoms to form OZr2U2 tetrahedra that share a cornercorner with one O(10)U4 tetrahedra, a cornercorner with one O(9)U4 tetrahedra, a cornercorner with one O(7)Zr2U2 tetrahedra, corners with two equivalent O(12)Zr2U2 tetrahedra, corners with two equivalent O(16)ZrU3 tetrahedra, corners with two equivalent O(4)ZrU3 tetrahedra, corners with three equivalent O(14)Zr2U2 tetrahedra, corners with four equivalent O(17)ZrU3 tetrahedra, an edgeedge with one O(3)U4 tetrahedra, an edgeedge with one O(14)Zr2U2 tetrahedra, edges with two equivalent O(11)ZrU3 tetrahedra, and edges with two equivalent O(8)ZrU3 tetrahedra. In the thirteenth O site, O(13) is bonded to one U(4), two equivalent U(1), and one Zr(1) atom to form OZrU3 tetrahedra that share a cornercorner with one O(11)ZrU3 tetrahedra, a cornercorner with one O(17)ZrU3 tetrahedra, corners with two equivalent O(3)U4 tetrahedra, corners with two equivalent O(6)Zr2U2 tetrahedra, corners with two equivalent O(13)ZrU3 tetrahedra, corners with three equivalent O(5)Zr2U2 tetrahedra, corners with four equivalent O(7)Zr2U2 tetrahedra, an edgeedge with one O(5)Zr2U2 tetrahedra, an edgeedge with one O(4)ZrU3 tetrahedra, edges with two equivalent O(9)U4 tetrahedra, and edges with two equivalent O(1)Zr2U2 tetrahedra. In the fourteenth O site, O(14) is bonded to one U(3), one U(6), and two equivalent Zr(2) atoms to form OZr2U2 tetrahedra that share a cornercorner with one O(3)U4 tetrahedra, corners with two equivalent O(14)Zr2U2 tetrahedra, corners with two equivalent O(11)ZrU3 tetrahedra, corners with three equivalent O(12)Zr2U2 tetrahedra, corners with four equivalent O(8)ZrU3 tetrahedra, a cornercorner with one O(15)Mg2U3 trigonal bipyramid, an edgeedge with one O(10)U4 tetrahedra, an edgeedge with one O(12)Zr2U2 tetrahedra, edges with two equivalent O(16)ZrU3 tetrahedra, and edges with two equivalent O(17)ZrU3 tetrahedra. In the fifteenth O site, O(15) is bonded to two equivalent Mg(1), one U(6), and two equivalent U(5) atoms to form distorted OMg2U3 trigonal bipyramids that share a cornercorner with one O(14)Zr2U2 tetrahedra, corners with two equivalent O(8)ZrU3 tetrahedra, corners with three equivalent O(10)U4 tetrahedra, an edgeedge with one O(10)U4 tetrahedra, edges with two equivalent O(16)ZrU3 tetrahedra, and edges with two equivalent O(15)Mg2U3 trigonal bipyramids. In the sixteenth O site, O(16) is bonded to one U(5), two equivalent U(6), and one Zr(2) atom to form OZrU3 tetrahedra that share a cornercorner with one O(11)ZrU3 tetrahedra, a cornercorner with one O(17)ZrU3 tetrahedra, corners with two equivalent O(12)Zr2U2 tetrahedra, corners with two equivalent O(16)ZrU3 tetrahedra, corners with four equivalent O(10)U4 tetrahedra, an edgeedge with one O(8)ZrU3 tetrahedra, edges with two equivalent O(14)Zr2U2 tetrahedra, and edges with two equivalent O(15)Mg2U3 trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one U(4), two equivalent U(3), and one Zr(2) atom to form OZrU3 tetrahedra that share a cornercorner with one O(13)ZrU3 tetrahedra, a cornercorner with one O(16)ZrU3 tetrahedra, a cornercorner with one O(4)ZrU3 tetrahedra, corners with two equivalent O(10)U4 tetrahedra, corners with two equivalent O(9)U4 tetrahedra, corners with two equivalent O(17)ZrU3 tetrahedra, corners with three equivalent O(8)ZrU3 tetrahedra, corners with four equivalent O(12)Zr2U2 tetrahedra, an edgeedge with one O(11)ZrU3 tetrahedra, an edgeedge with one O(8)ZrU3 tetrahedra, edges with two equivalent O(3)U4 tetrahedra, and edges with two equivalent O(14)Zr2U2 tetrahedra. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Mg(1), one U(7), and two equivalent Zr(3) atoms. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Mg(1), one U(5), and two equivalent U(6) atoms. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to two equivalent Mg(1), two equivalent U(7), and one Zr(3) atom.

[CIF] data_MgZr3U7O20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.714 _cell_length_b 6.498 _cell_length_c 17.366 _cell_angle_alpha 91.852 _cell_angle_beta 96.109 _cell_angle_gamma 89.923 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr3U7O20 _chemical_formula_sum 'Mg1 Zr3 U7 O20' _cell_volume 416.509 _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 0.047 0.346 0.090 1.0 Zr Zr1 1 0.392 0.781 0.775 1.0 Zr Zr2 1 0.210 0.414 0.418 1.0 Zr Zr3 1 0.481 0.478 0.957 1.0 U U4 1 0.895 0.279 0.786 1.0 U U5 1 0.800 0.595 0.599 1.0 U U6 1 0.708 0.913 0.415 1.0 U U7 1 0.299 0.099 0.599 1.0 U U8 1 0.118 0.724 0.233 1.0 U U9 1 0.619 0.232 0.239 1.0 U U10 1 0.984 0.966 0.967 1.0 O O11 1 0.917 0.926 0.835 1.0 O O12 1 0.471 0.802 0.941 1.0 O O13 1 0.776 0.922 0.552 1.0 O O14 1 0.327 0.769 0.651 1.0 O O15 1 0.419 0.481 0.834 1.0 O O16 1 0.961 0.290 0.919 1.0 O O17 1 0.871 0.617 0.737 1.0 O O18 1 0.185 0.739 0.369 1.0 O O19 1 0.825 0.269 0.648 1.0 O O20 1 0.637 0.900 0.274 1.0 O O21 1 0.275 0.429 0.549 1.0 O O22 1 0.730 0.575 0.459 1.0 O O23 1 0.371 0.102 0.743 1.0 O O24 1 0.686 0.247 0.372 1.0 O O25 1 0.586 0.537 0.176 1.0 O O26 1 0.143 0.408 0.286 1.0 O O27 1 0.230 0.094 0.461 1.0 O O28 1 0.011 0.592 0.020 1.0 O O29 1 0.086 0.111 0.170 1.0 O O30 1 0.521 0.238 0.039 1.0 [/CIF]

MgMn3SbO8

P-1

triclinic

MgMn3SbO8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-21°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-21°. Sb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SbO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(3), and one Sb(1) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Mn(1), one Mn(3), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Sb(1) atom.

MgMn3SbO8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-21°. Both Mg(1)-O(1) bond lengths are 2.11 Å. Both Mg(1)-O(2) bond lengths are 2.17 Å. Both Mg(1)-O(3) bond lengths are 2.19 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. Both Mn(1)-O(1) bond lengths are 1.96 Å. Both Mn(1)-O(3) bond lengths are 1.98 Å. Both Mn(1)-O(4) bond lengths are 2.34 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. Both Mn(2)-O(1) bond lengths are 1.96 Å. Both Mn(2)-O(2) bond lengths are 1.98 Å. Both Mn(2)-O(4) bond lengths are 1.97 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-21°. Both Mn(3)-O(1) bond lengths are 2.17 Å. Both Mn(3)-O(2) bond lengths are 2.34 Å. Both Mn(3)-O(3) bond lengths are 2.20 Å. Sb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SbO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. Both Sb(1)-O(2) bond lengths are 2.04 Å. Both Sb(1)-O(3) bond lengths are 2.03 Å. Both Sb(1)-O(4) bond lengths are 2.00 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(3), and one Sb(1) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Mn(1), one Mn(3), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Sb(1) atom.

[CIF] data_MgMn3SbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.695 _cell_length_b 10.593 _cell_length_c 14.885 _cell_angle_alpha 19.484 _cell_angle_beta 20.066 _cell_angle_gamma 34.288 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn3SbO8 _chemical_formula_sum 'Mg1 Mn3 Sb1 O8' _cell_volume 165.070 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.500 0.500 1.0 Mn Mn1 1 1.000 0.500 0.000 1.0 Mn Mn2 1 0.500 1.000 0.000 1.0 Mn Mn3 1 0.500 0.500 1.000 1.0 Sb Sb4 1 0.000 0.000 1.000 1.0 O O5 1 0.072 0.059 0.182 1.0 O O6 1 0.952 0.501 0.289 1.0 O O7 1 0.515 0.963 0.279 1.0 O O8 1 0.928 0.941 0.818 1.0 O O9 1 0.457 0.522 0.274 1.0 O O10 1 0.048 0.499 0.711 1.0 O O11 1 0.485 0.037 0.721 1.0 O O12 1 0.543 0.478 0.726 1.0 [/CIF]

Ga3As

Pm-3m

cubic

Ga3As is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Ga(1) is bonded to eight equivalent Ga(1) and four equivalent As(1) atoms to form distorted GaGa8As4 cuboctahedra that share corners with twelve equivalent Ga(1)Ga8As4 cuboctahedra, edges with eight equivalent As(1)Ga12 cuboctahedra, edges with sixteen equivalent Ga(1)Ga8As4 cuboctahedra, faces with four equivalent As(1)Ga12 cuboctahedra, and faces with fourteen equivalent Ga(1)Ga8As4 cuboctahedra. As(1) is bonded to twelve equivalent Ga(1) atoms to form AsGa12 cuboctahedra that share corners with twelve equivalent As(1)Ga12 cuboctahedra, edges with twenty-four equivalent Ga(1)Ga8As4 cuboctahedra, faces with six equivalent As(1)Ga12 cuboctahedra, and faces with twelve equivalent Ga(1)Ga8As4 cuboctahedra.

Ga3As is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Ga(1) is bonded to eight equivalent Ga(1) and four equivalent As(1) atoms to form distorted GaGa8As4 cuboctahedra that share corners with twelve equivalent Ga(1)Ga8As4 cuboctahedra, edges with eight equivalent As(1)Ga12 cuboctahedra, edges with sixteen equivalent Ga(1)Ga8As4 cuboctahedra, faces with four equivalent As(1)Ga12 cuboctahedra, and faces with fourteen equivalent Ga(1)Ga8As4 cuboctahedra. All Ga(1)-Ga(1) bond lengths are 3.05 Å. All Ga(1)-As(1) bond lengths are 3.05 Å. As(1) is bonded to twelve equivalent Ga(1) atoms to form AsGa12 cuboctahedra that share corners with twelve equivalent As(1)Ga12 cuboctahedra, edges with twenty-four equivalent Ga(1)Ga8As4 cuboctahedra, faces with six equivalent As(1)Ga12 cuboctahedra, and faces with twelve equivalent Ga(1)Ga8As4 cuboctahedra.

[CIF] data_Ga3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.310 _cell_length_b 4.310 _cell_length_c 4.310 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga3As _chemical_formula_sum 'Ga3 As1' _cell_volume 80.055 _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 Ga Ga0 1 0.000 0.500 0.500 1.0 Ga Ga1 1 0.500 0.000 0.500 1.0 Ga Ga2 1 0.500 0.500 0.000 1.0 As As3 1 0.000 0.000 0.000 1.0 [/CIF]

S(CN)2

Pbca

orthorhombic

S(CN)2 is Indium-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight sulfur dicyanide molecules. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one N(2) and one S(1) atom. In the second C site, C(2) is bonded in a distorted linear geometry to one N(1) and one S(1) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one C(2) atom. In the second N site, N(2) is bonded in a single-bond geometry to one C(1) atom. S(1) is bonded in an L-shaped geometry to one C(1) and one C(2) atom.

S(CN)2 is Indium-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight sulfur dicyanide molecules. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one N(2) and one S(1) atom. The C(1)-N(2) bond length is 1.17 Å. The C(1)-S(1) bond length is 1.70 Å. In the second C site, C(2) is bonded in a distorted linear geometry to one N(1) and one S(1) atom. The C(2)-N(1) bond length is 1.17 Å. The C(2)-S(1) bond length is 1.70 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one C(2) atom. In the second N site, N(2) is bonded in a single-bond geometry to one C(1) atom. S(1) is bonded in an L-shaped geometry to one C(1) and one C(2) atom.

[CIF] data_C2SN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.879 _cell_length_b 8.564 _cell_length_c 12.862 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C2SN2 _chemical_formula_sum 'C16 S8 N16' _cell_volume 757.672 _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 C C0 1 0.617 0.599 0.391 1.0 C C1 1 0.883 0.599 0.891 1.0 C C2 1 0.617 0.099 0.109 1.0 C C3 1 0.742 0.825 0.136 1.0 C C4 1 0.258 0.175 0.864 1.0 C C5 1 0.258 0.675 0.636 1.0 C C6 1 0.383 0.401 0.609 1.0 C C7 1 0.242 0.175 0.364 1.0 C C8 1 0.758 0.325 0.864 1.0 C C9 1 0.242 0.675 0.136 1.0 C C10 1 0.383 0.901 0.891 1.0 C C11 1 0.883 0.099 0.609 1.0 C C12 1 0.742 0.325 0.364 1.0 C C13 1 0.117 0.401 0.109 1.0 C C14 1 0.117 0.901 0.391 1.0 C C15 1 0.758 0.825 0.636 1.0 S S16 1 0.165 0.992 0.878 1.0 S S17 1 0.665 0.508 0.878 1.0 S S18 1 0.165 0.492 0.622 1.0 S S19 1 0.335 0.992 0.378 1.0 S S20 1 0.835 0.008 0.122 1.0 S S21 1 0.835 0.508 0.378 1.0 S S22 1 0.335 0.492 0.122 1.0 S S23 1 0.665 0.008 0.622 1.0 N N24 1 0.321 0.802 0.643 1.0 N N25 1 0.472 0.668 0.398 1.0 N N26 1 0.179 0.802 0.143 1.0 N N27 1 0.679 0.698 0.143 1.0 N N28 1 0.472 0.168 0.102 1.0 N N29 1 0.528 0.832 0.898 1.0 N N30 1 0.821 0.198 0.857 1.0 N N31 1 0.821 0.698 0.643 1.0 N N32 1 0.028 0.168 0.602 1.0 N N33 1 0.972 0.832 0.398 1.0 N N34 1 0.972 0.332 0.102 1.0 N N35 1 0.528 0.332 0.602 1.0 N N36 1 0.028 0.668 0.898 1.0 N N37 1 0.679 0.198 0.357 1.0 N N38 1 0.321 0.302 0.857 1.0 N N39 1 0.179 0.302 0.357 1.0 [/CIF]

Na4Sr(SiO3)3

P1

triclinic

Na4Sr(SiO3)3 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form distorted NaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. In the second Na site, Na(2) is bonded in a distorted bent 120 degrees geometry to one O(2), one O(4), and one O(6) atom. In the third Na site, Na(3) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. In the fourth Na site, Na(4) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(9) atom. Sr(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. In the second Si site, Si(2) is bonded to one O(1), one O(6), one O(7), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. In the third Si site, Si(3) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, and a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Sr(1), one Si(2), and one Si(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sr(1), and one Si(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Sr(1), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sr(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Sr(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Sr(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Sr(1), one Si(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Sr(1), one Si(1), and one Si(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Sr(1), and one Si(2) atom.

Na4Sr(SiO3)3 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form distorted NaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. The Na(1)-O(2) bond length is 2.54 Å. The Na(1)-O(3) bond length is 2.54 Å. The Na(1)-O(4) bond length is 2.54 Å. The Na(1)-O(5) bond length is 2.54 Å. The Na(1)-O(6) bond length is 2.49 Å. The Na(1)-O(9) bond length is 2.54 Å. In the second Na site, Na(2) is bonded in a distorted bent 120 degrees geometry to one O(2), one O(4), and one O(6) atom. The Na(2)-O(2) bond length is 2.26 Å. The Na(2)-O(4) bond length is 2.26 Å. The Na(2)-O(6) bond length is 2.91 Å. In the third Na site, Na(3) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The Na(3)-O(5) bond length is 2.26 Å. The Na(3)-O(6) bond length is 2.22 Å. In the fourth Na site, Na(4) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(9) atom. The Na(4)-O(3) bond length is 2.26 Å. The Na(4)-O(9) bond length is 2.26 Å. Sr(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Sr(1)-O(1) bond length is 2.84 Å. The Sr(1)-O(2) bond length is 2.61 Å. The Sr(1)-O(3) bond length is 2.61 Å. The Sr(1)-O(4) bond length is 2.61 Å. The Sr(1)-O(5) bond length is 2.61 Å. The Sr(1)-O(6) bond length is 2.69 Å. The Sr(1)-O(7) bond length is 2.84 Å. The Sr(1)-O(8) bond length is 2.84 Å. The Sr(1)-O(9) bond length is 2.61 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. The Si(1)-O(4) bond length is 1.59 Å. The Si(1)-O(5) bond length is 1.59 Å. The Si(1)-O(7) bond length is 1.67 Å. The Si(1)-O(8) bond length is 1.67 Å. In the second Si site, Si(2) is bonded to one O(1), one O(6), one O(7), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. The Si(2)-O(1) bond length is 1.67 Å. The Si(2)-O(6) bond length is 1.63 Å. The Si(2)-O(7) bond length is 1.67 Å. The Si(2)-O(9) bond length is 1.59 Å. In the third Si site, Si(3) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, and a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. The Si(3)-O(1) bond length is 1.67 Å. The Si(3)-O(2) bond length is 1.59 Å. The Si(3)-O(3) bond length is 1.59 Å. The Si(3)-O(8) bond length is 1.67 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Sr(1), one Si(2), and one Si(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sr(1), and one Si(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Sr(1), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sr(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Sr(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Sr(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Sr(1), one Si(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Sr(1), one Si(1), and one Si(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Sr(1), and one Si(2) atom.

[CIF] data_Na4Sr(SiO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.707 _cell_length_b 6.707 _cell_length_c 6.707 _cell_angle_alpha 109.538 _cell_angle_beta 109.538 _cell_angle_gamma 109.538 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Sr(SiO3)3 _chemical_formula_sum 'Na4 Sr1 Si3 O9' _cell_volume 231.654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.500 0.500 0.500 1.0 Na Na1 1 0.000 0.528 0.472 1.0 Na Na2 1 0.472 0.000 0.528 1.0 Na Na3 1 0.528 0.472 0.000 1.0 Sr Sr4 1 0.000 0.000 0.000 1.0 Si Si5 1 0.963 0.037 0.500 1.0 Si Si6 1 0.500 0.963 0.037 1.0 Si Si7 1 0.037 0.500 0.963 1.0 O O8 1 0.259 0.741 0.000 1.0 O O9 1 0.122 0.460 0.192 1.0 O O10 1 0.808 0.540 0.878 1.0 O O11 1 0.878 0.808 0.540 1.0 O O12 1 0.192 0.122 0.460 1.0 O O13 1 0.524 0.866 0.792 1.0 O O14 1 0.741 0.000 0.259 1.0 O O15 1 0.000 0.259 0.741 1.0 O O16 1 0.460 0.192 0.122 1.0 [/CIF]

Li2MnP3O10

P2_1/m

monoclinic

Li2MnP3O10 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), and two equivalent O(3) atoms. Mn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(6), one O(7), and two equivalent O(1) atoms to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(4), one O(7), and two equivalent O(3) atoms to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(2), one O(6), and two equivalent O(5) atoms to form corner-sharing PO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Mn(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a linear geometry to one P(1) and one P(2) atom.

Li2MnP3O10 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), and two equivalent O(3) atoms. The Li(1)-O(2) bond length is 2.29 Å. The Li(1)-O(4) bond length is 1.96 Å. There is one shorter (1.95 Å) and one longer (2.03 Å) Li(1)-O(3) bond length. Mn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. Both Mn(1)-O(1) bond lengths are 1.95 Å. Both Mn(1)-O(5) bond lengths are 1.92 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(6), one O(7), and two equivalent O(1) atoms to form corner-sharing PO4 tetrahedra. The P(1)-O(6) bond length is 1.64 Å. The P(1)-O(7) bond length is 1.51 Å. Both P(1)-O(1) bond lengths are 1.54 Å. In the second P site, P(2) is bonded to one O(4), one O(7), and two equivalent O(3) atoms to form corner-sharing PO4 tetrahedra. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(7) bond length is 1.79 Å. Both P(2)-O(3) bond lengths are 1.51 Å. In the third P site, P(3) is bonded to one O(2), one O(6), and two equivalent O(5) atoms to form corner-sharing PO4 tetrahedra. The P(3)-O(2) bond length is 1.49 Å. The P(3)-O(6) bond length is 1.69 Å. Both P(3)-O(5) bond lengths are 1.55 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Mn(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a linear geometry to one P(1) and one P(2) atom.

[CIF] data_Li2MnP3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.613 _cell_length_b 4.674 _cell_length_c 9.362 _cell_angle_alpha 82.037 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnP3O10 _chemical_formula_sum 'Li4 Mn2 P6 O20' _cell_volume 373.297 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.921 0.960 0.376 1.0 Li Li1 1 0.579 0.960 0.376 1.0 Li Li2 1 0.421 0.040 0.624 1.0 Li Li3 1 0.079 0.040 0.624 1.0 Mn Mn4 1 0.000 0.000 0.000 1.0 Mn Mn5 1 0.500 0.000 0.000 1.0 P P6 1 0.750 0.670 0.830 1.0 P P7 1 0.250 0.600 0.473 1.0 P P8 1 0.250 0.468 0.863 1.0 P P9 1 0.750 0.532 0.137 1.0 P P10 1 0.750 0.400 0.527 1.0 P P11 1 0.250 0.330 0.170 1.0 O O12 1 0.898 0.851 0.840 1.0 O O13 1 0.602 0.851 0.840 1.0 O O14 1 0.250 0.748 0.764 1.0 O O15 1 0.398 0.774 0.471 1.0 O O16 1 0.102 0.774 0.471 1.0 O O17 1 0.750 0.690 0.433 1.0 O O18 1 0.602 0.719 0.138 1.0 O O19 1 0.898 0.719 0.138 1.0 O O20 1 0.750 0.423 0.973 1.0 O O21 1 0.250 0.503 0.294 1.0 O O22 1 0.750 0.497 0.706 1.0 O O23 1 0.250 0.577 0.027 1.0 O O24 1 0.102 0.281 0.862 1.0 O O25 1 0.398 0.281 0.862 1.0 O O26 1 0.250 0.310 0.567 1.0 O O27 1 0.898 0.226 0.529 1.0 O O28 1 0.602 0.226 0.529 1.0 O O29 1 0.750 0.252 0.236 1.0 O O30 1 0.398 0.149 0.160 1.0 O O31 1 0.102 0.149 0.160 1.0 [/CIF]

Ca4As2O

I4/mmm

tetragonal

Ca4As2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to five equivalent As(1) and one O(1) atom. In the second Ca site, Ca(2) is bonded in a distorted linear geometry to four equivalent As(1) and two equivalent O(1) atoms. As(1) is bonded in a 9-coordinate geometry to four equivalent Ca(2) and five equivalent Ca(1) atoms. O(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedra are not tilted.

Ca4As2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to five equivalent As(1) and one O(1) atom. There is one shorter (2.95 Å) and four longer (3.26 Å) Ca(1)-As(1) bond lengths. The Ca(1)-O(1) bond length is 2.64 Å. In the second Ca site, Ca(2) is bonded in a distorted linear geometry to four equivalent As(1) and two equivalent O(1) atoms. All Ca(2)-As(1) bond lengths are 3.10 Å. Both Ca(2)-O(1) bond lengths are 2.27 Å. As(1) is bonded in a 9-coordinate geometry to four equivalent Ca(2) and five equivalent Ca(1) atoms. O(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Ca4As2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.546 _cell_length_b 4.546 _cell_length_c 8.347 _cell_angle_alpha 105.802 _cell_angle_beta 105.802 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4As2O _chemical_formula_sum 'Ca4 As2 O1' _cell_volume 159.202 _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 0.671 0.671 0.343 1.0 Ca Ca1 1 0.329 0.329 0.657 1.0 Ca Ca2 1 0.500 0.000 0.000 1.0 Ca Ca3 1 0.000 0.500 0.000 1.0 As As4 1 0.863 0.863 0.726 1.0 As As5 1 0.137 0.137 0.274 1.0 O O6 1 0.500 0.500 0.000 1.0 [/CIF]

Li4V5Co3O16

Cm

monoclinic

Li4V5Co3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one V(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-65°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form LiO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent V(4)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one V(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-68°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-66°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 53-54°. In the second V site, V(2) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids, an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the third V site, V(3) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one V(2)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the fourth V site, V(4) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent V(4)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Co site, Co(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with two equivalent V(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one V(4)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), one V(2), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(4), one V(2), and two equivalent Co(1) atoms to form distorted corner-sharing OLiVCo2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(3), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one V(3), and two equivalent Co(1) atoms to form corner-sharing OLiVCo2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent V(1), and one Co(2) atom to form OLiV2Co tetrahedra that share corners with two equivalent O(12)LiV3 tetrahedra and corners with four equivalent O(9)LiV2Co tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(2), one V(3), and one Co(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(4), and two equivalent Co(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(2), and two equivalent V(1) atoms. In the ninth O site, O(9) is bonded to one Li(1), one V(1), one V(4), and one Co(2) atom to form distorted OLiV2Co tetrahedra that share a cornercorner with one O(9)LiV2Co tetrahedra, a cornercorner with one O(12)LiV3 tetrahedra, corners with two equivalent O(5)LiV2Co tetrahedra, an edgeedge with one O(9)LiV2Co tetrahedra, and an edgeedge with one O(12)LiV3 tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent V(1), and one Co(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(3), one V(4), and one Co(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(4), and two equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra.

Li4V5Co3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one V(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-65°. The Li(1)-O(12) bond length is 1.99 Å. The Li(1)-O(3) bond length is 1.97 Å. Both Li(1)-O(9) bond lengths are 2.01 Å. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form LiO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent V(4)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. The Li(2)-O(5) bond length is 1.83 Å. The Li(2)-O(7) bond length is 2.00 Å. Both Li(2)-O(11) bond lengths are 2.03 Å. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one V(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-68°. The Li(3)-O(4) bond length is 1.84 Å. The Li(3)-O(8) bond length is 2.03 Å. Both Li(3)-O(1) bond lengths are 2.04 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-66°. The Li(4)-O(10) bond length is 1.95 Å. The Li(4)-O(2) bond length is 1.98 Å. Both Li(4)-O(6) bond lengths are 1.96 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(12), one O(5), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 53-54°. The V(1)-O(1) bond length is 2.21 Å. The V(1)-O(10) bond length is 1.92 Å. The V(1)-O(12) bond length is 2.00 Å. The V(1)-O(5) bond length is 1.96 Å. The V(1)-O(8) bond length is 2.03 Å. The V(1)-O(9) bond length is 1.83 Å. In the second V site, V(2) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids, an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. The V(2)-O(2) bond length is 1.81 Å. The V(2)-O(8) bond length is 2.21 Å. Both V(2)-O(1) bond lengths are 1.82 Å. Both V(2)-O(6) bond lengths are 2.06 Å. In the third V site, V(3) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one V(2)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. The V(3)-O(3) bond length is 1.86 Å. The V(3)-O(4) bond length is 1.87 Å. Both V(3)-O(11) bond lengths are 2.27 Å. Both V(3)-O(6) bond lengths are 1.90 Å. In the fourth V site, V(4) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. The V(4)-O(12) bond length is 2.09 Å. The V(4)-O(7) bond length is 1.80 Å. Both V(4)-O(11) bond lengths are 1.79 Å. Both V(4)-O(9) bond lengths are 2.16 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent V(4)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Co(1)-O(11) bond length is 2.20 Å. The Co(1)-O(2) bond length is 2.12 Å. The Co(1)-O(3) bond length is 2.01 Å. The Co(1)-O(4) bond length is 1.98 Å. The Co(1)-O(6) bond length is 2.15 Å. The Co(1)-O(7) bond length is 2.14 Å. In the second Co site, Co(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with two equivalent V(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one V(4)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. The Co(2)-O(10) bond length is 2.05 Å. The Co(2)-O(5) bond length is 2.00 Å. Both Co(2)-O(1) bond lengths are 2.13 Å. Both Co(2)-O(9) bond lengths are 2.13 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), one V(2), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(4), one V(2), and two equivalent Co(1) atoms to form distorted corner-sharing OLiVCo2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(3), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one V(3), and two equivalent Co(1) atoms to form corner-sharing OLiVCo2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent V(1), and one Co(2) atom to form OLiV2Co tetrahedra that share corners with two equivalent O(12)LiV3 tetrahedra and corners with four equivalent O(9)LiV2Co tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(2), one V(3), and one Co(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(4), and two equivalent Co(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(2), and two equivalent V(1) atoms. In the ninth O site, O(9) is bonded to one Li(1), one V(1), one V(4), and one Co(2) atom to form distorted OLiV2Co tetrahedra that share a cornercorner with one O(9)LiV2Co tetrahedra, a cornercorner with one O(12)LiV3 tetrahedra, corners with two equivalent O(5)LiV2Co tetrahedra, an edgeedge with one O(9)LiV2Co tetrahedra, and an edgeedge with one O(12)LiV3 tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent V(1), and one Co(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(3), one V(4), and one Co(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(4), and two equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra.

[CIF] data_Li4V5Co3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.917 _cell_length_b 5.917 _cell_length_c 9.578 _cell_angle_alpha 89.156 _cell_angle_beta 89.156 _cell_angle_gamma 60.136 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4V5Co3O16 _chemical_formula_sum 'Li4 V5 Co3 O16' _cell_volume 290.764 _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 0.338 0.338 0.099 1.0 Li Li1 1 1.000 1.000 0.006 1.0 Li Li2 1 1.000 1.000 0.513 1.0 Li Li3 1 0.667 0.667 0.600 1.0 V V4 1 0.842 0.353 0.280 1.0 V V5 1 0.353 0.353 0.512 1.0 V V6 1 0.179 0.179 0.771 1.0 V V7 1 0.662 0.662 0.998 1.0 V V8 1 0.353 0.842 0.280 1.0 Co Co9 1 0.655 0.165 0.790 1.0 Co Co10 1 0.165 0.655 0.790 1.0 Co Co11 1 0.830 0.830 0.292 1.0 O O12 1 0.653 0.180 0.410 1.0 O O13 1 0.477 0.477 0.644 1.0 O O14 1 0.316 0.316 0.895 1.0 O O15 1 0.009 0.009 0.705 1.0 O O16 1 0.006 0.006 0.198 1.0 O O17 1 0.180 0.653 0.410 1.0 O O18 1 0.467 0.039 0.645 1.0 O O19 1 0.039 0.467 0.645 1.0 O O20 1 0.823 0.823 0.920 1.0 O O21 1 0.168 0.168 0.397 1.0 O O22 1 0.961 0.508 0.155 1.0 O O23 1 0.508 0.961 0.155 1.0 O O24 1 0.653 0.653 0.397 1.0 O O25 1 0.823 0.355 0.912 1.0 O O26 1 0.523 0.523 0.161 1.0 O O27 1 0.355 0.823 0.912 1.0 [/CIF]

TbEu2SbO6

Fm-3m

cubic

TbEu2SbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra and faces with eight equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Tb(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Tb(1)O6 octahedra and faces with eight equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to one Tb(1), four equivalent Eu(1), and one Sb(1) atom.

TbEu2SbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra and faces with eight equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Tb(1)-O(1) bond lengths are 2.22 Å. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Tb(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. All Eu(1)-O(1) bond lengths are 2.98 Å. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Tb(1)O6 octahedra and faces with eight equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sb(1)-O(1) bond lengths are 1.99 Å. O(1) is bonded in a distorted linear geometry to one Tb(1), four equivalent Eu(1), and one Sb(1) atom.

[CIF] data_TbEu2SbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.947 _cell_length_b 5.947 _cell_length_c 5.947 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbEu2SbO6 _chemical_formula_sum 'Tb1 Eu2 Sb1 O6' _cell_volume 148.737 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.500 0.500 0.500 1.0 Eu Eu1 1 0.250 0.250 0.250 1.0 Eu Eu2 1 0.750 0.750 0.750 1.0 Sb Sb3 1 0.000 0.000 0.000 1.0 O O4 1 0.763 0.237 0.237 1.0 O O5 1 0.237 0.763 0.763 1.0 O O6 1 0.763 0.237 0.763 1.0 O O7 1 0.237 0.763 0.237 1.0 O O8 1 0.763 0.763 0.237 1.0 O O9 1 0.237 0.237 0.763 1.0 [/CIF]

AgSi3

P6_3/mmc

hexagonal

AgSi3 crystallizes in the hexagonal P6_3/mmc space group. Ag(1) is bonded to twelve equivalent Si(1) atoms to form a mixture of face and corner-sharing AgSi12 cuboctahedra. Si(1) is bonded in a 10-coordinate geometry to four equivalent Ag(1) and six equivalent Si(1) atoms.

AgSi3 crystallizes in the hexagonal P6_3/mmc space group. Ag(1) is bonded to twelve equivalent Si(1) atoms to form a mixture of face and corner-sharing AgSi12 cuboctahedra. There are six shorter (2.82 Å) and six longer (2.96 Å) Ag(1)-Si(1) bond lengths. Si(1) is bonded in a 10-coordinate geometry to four equivalent Ag(1) and six equivalent Si(1) atoms. There are two shorter (2.60 Å) and four longer (2.82 Å) Si(1)-Si(1) bond lengths.

[CIF] data_Si3Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.634 _cell_length_b 5.634 _cell_length_c 4.772 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si3Ag _chemical_formula_sum 'Si6 Ag2' _cell_volume 131.178 _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 Si Si0 1 0.154 0.307 0.250 1.0 Si Si1 1 0.693 0.846 0.250 1.0 Si Si2 1 0.154 0.846 0.250 1.0 Si Si3 1 0.846 0.693 0.750 1.0 Si Si4 1 0.307 0.154 0.750 1.0 Si Si5 1 0.846 0.154 0.750 1.0 Ag Ag6 1 0.333 0.667 0.750 1.0 Ag Ag7 1 0.667 0.333 0.250 1.0 [/CIF]

Na3Zn3As3O16

R3c

trigonal

Na3Zn3As3O16 crystallizes in the trigonal R3c space group. Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZnO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra. 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 four equivalent Zn(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent O(6) atoms. In the second O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one O(5) atom. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one As(1) atom. In the fourth O site, O(2) is bonded in a trigonal planar geometry to one Na(1), one Zn(1), and one As(1) atom. In the fifth O site, O(3) is bonded in a trigonal planar geometry to one Na(1), one Zn(1), and one As(1) atom. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Na(1), one Zn(1), and one As(1) atom.

Na3Zn3As3O16 crystallizes in the trigonal R3c space group. Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. The Na(1)-O(2) bond length is 2.31 Å. The Na(1)-O(3) bond length is 2.31 Å. The Na(1)-O(4) bond length is 2.28 Å. The Na(1)-O(5) bond length is 2.61 Å. There is one shorter (2.62 Å) and one longer (2.64 Å) Na(1)-O(6) bond length. Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZnO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.94 Å. The Zn(1)-O(2) bond length is 1.99 Å. The Zn(1)-O(3) bond length is 1.98 Å. The Zn(1)-O(4) bond length is 1.96 Å. 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 four equivalent Zn(1)O4 tetrahedra. The As(1)-O(1) bond length is 1.71 Å. The As(1)-O(2) bond length is 1.73 Å. The As(1)-O(3) bond length is 1.73 Å. The As(1)-O(4) bond length is 1.73 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent O(6) atoms. All O(5)-O(6) bond lengths are 1.76 Å. In the second O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one O(5) atom. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one As(1) atom. In the fourth O site, O(2) is bonded in a trigonal planar geometry to one Na(1), one Zn(1), and one As(1) atom. In the fifth O site, O(3) is bonded in a trigonal planar geometry to one Na(1), one Zn(1), and one As(1) atom. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Na(1), one Zn(1), and one As(1) atom.

[CIF] data_Na3Zn3As3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.328 _cell_length_b 9.328 _cell_length_c 9.328 _cell_angle_alpha 90.546 _cell_angle_beta 90.546 _cell_angle_gamma 90.546 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Zn3As3O16 _chemical_formula_sum 'Na6 Zn6 As6 O32' _cell_volume 811.646 _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 0.328 0.671 0.331 1.0 Na Na1 1 0.671 0.331 0.328 1.0 Na Na2 1 0.331 0.328 0.671 1.0 Na Na3 1 0.171 0.828 0.831 1.0 Na Na4 1 0.831 0.171 0.828 1.0 Na Na5 1 0.828 0.831 0.171 1.0 Zn Zn6 1 0.992 0.751 0.502 1.0 Zn Zn7 1 0.502 0.992 0.751 1.0 Zn Zn8 1 0.751 0.502 0.992 1.0 Zn Zn9 1 0.492 0.002 0.251 1.0 Zn Zn10 1 0.251 0.492 0.002 1.0 Zn Zn11 1 0.002 0.251 0.492 1.0 As As12 1 0.500 0.749 0.001 1.0 As As13 1 0.001 0.500 0.749 1.0 As As14 1 0.749 0.001 0.500 1.0 As As15 1 0.000 0.501 0.249 1.0 As As16 1 0.249 0.000 0.501 1.0 As As17 1 0.501 0.249 0.000 1.0 O O18 1 0.631 0.653 0.917 1.0 O O19 1 0.917 0.631 0.653 1.0 O O20 1 0.653 0.917 0.631 1.0 O O21 1 0.372 0.648 0.088 1.0 O O22 1 0.084 0.629 0.356 1.0 O O23 1 0.349 0.911 0.374 1.0 O O24 1 0.629 0.356 0.084 1.0 O O25 1 0.911 0.374 0.349 1.0 O O26 1 0.648 0.088 0.372 1.0 O O27 1 0.374 0.349 0.911 1.0 O O28 1 0.088 0.372 0.648 1.0 O O29 1 0.356 0.084 0.629 1.0 O O30 1 0.129 0.584 0.856 1.0 O O31 1 0.411 0.849 0.874 1.0 O O32 1 0.148 0.872 0.588 1.0 O O33 1 0.874 0.411 0.849 1.0 O O34 1 0.588 0.148 0.872 1.0 O O35 1 0.856 0.129 0.584 1.0 O O36 1 0.131 0.417 0.153 1.0 O O37 1 0.417 0.153 0.131 1.0 O O38 1 0.153 0.131 0.417 1.0 O O39 1 0.872 0.588 0.148 1.0 O O40 1 0.584 0.856 0.129 1.0 O O41 1 0.849 0.874 0.411 1.0 O O42 1 0.945 0.945 0.945 1.0 O O43 1 0.078 0.923 0.078 1.0 O O44 1 0.923 0.078 0.078 1.0 O O45 1 0.078 0.078 0.923 1.0 O O46 1 0.423 0.578 0.578 1.0 O O47 1 0.578 0.423 0.578 1.0 O O48 1 0.445 0.445 0.445 1.0 O O49 1 0.578 0.578 0.423 1.0 [/CIF]

Na2ZrNbSi2PO12

Cc

monoclinic

Na2ZrNbSi2PO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. Nb(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Zr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Nb(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Nb(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Nb(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Nb(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Nb(1), and one Si(2) atom.

Na2ZrNbSi2PO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. The Na(1)-O(10) bond length is 2.42 Å. The Na(1)-O(12) bond length is 2.54 Å. The Na(1)-O(4) bond length is 2.75 Å. The Na(1)-O(6) bond length is 2.95 Å. The Na(1)-O(7) bond length is 2.42 Å. The Na(1)-O(8) bond length is 2.41 Å. There is one shorter (2.74 Å) and one longer (2.90 Å) Na(1)-O(2) bond length. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Na(2)-O(10) bond length is 2.69 Å. The Na(2)-O(11) bond length is 2.56 Å. The Na(2)-O(12) bond length is 2.67 Å. The Na(2)-O(7) bond length is 2.56 Å. The Na(2)-O(8) bond length is 2.69 Å. The Na(2)-O(9) bond length is 2.64 Å. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Zr(1)-O(1) bond length is 2.13 Å. The Zr(1)-O(2) bond length is 2.04 Å. The Zr(1)-O(3) bond length is 2.00 Å. The Zr(1)-O(7) bond length is 2.13 Å. The Zr(1)-O(8) bond length is 2.08 Å. The Zr(1)-O(9) bond length is 2.18 Å. Nb(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Nb(1)-O(10) bond length is 2.14 Å. The Nb(1)-O(11) bond length is 2.01 Å. The Nb(1)-O(12) bond length is 2.03 Å. The Nb(1)-O(4) bond length is 1.98 Å. The Nb(1)-O(5) bond length is 1.96 Å. The Nb(1)-O(6) bond length is 2.04 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. The Si(1)-O(11) bond length is 1.64 Å. The Si(1)-O(2) bond length is 1.62 Å. The Si(1)-O(5) bond length is 1.67 Å. The Si(1)-O(8) bond length is 1.63 Å. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. The Si(2)-O(12) bond length is 1.67 Å. The Si(2)-O(3) bond length is 1.61 Å. The Si(2)-O(4) bond length is 1.67 Å. The Si(2)-O(7) bond length is 1.62 Å. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(10) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.58 Å. The P(1)-O(9) bond length is 1.52 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Zr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Nb(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Nb(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Nb(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Nb(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Nb(1), and one Si(2) atom.

[CIF] data_Na2ZrNbSi2PO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.043 _cell_length_b 9.270 _cell_length_c 9.043 _cell_angle_alpha 119.018 _cell_angle_beta 119.703 _cell_angle_gamma 60.982 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2ZrNbSi2PO12 _chemical_formula_sum 'Na4 Zr2 Nb2 Si4 P2 O24' _cell_volume 545.077 _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 0.379 0.752 0.245 1.0 Na Na1 1 0.255 0.252 0.121 1.0 Na Na2 1 0.505 0.496 0.513 1.0 Na Na3 1 0.987 0.996 0.995 1.0 Nb Nb4 1 0.353 0.940 0.647 1.0 Nb Nb5 1 0.853 0.440 0.147 1.0 O O6 1 0.719 0.913 0.511 1.0 O O7 1 0.485 0.924 0.134 1.0 O O8 1 0.871 0.916 0.283 1.0 O O9 1 0.366 0.424 0.015 1.0 O O10 1 0.989 0.413 0.781 1.0 O O11 1 0.217 0.416 0.629 1.0 O O12 1 0.280 0.072 0.491 1.0 O O13 1 0.496 0.083 0.857 1.0 O O14 1 0.133 0.088 0.727 1.0 O O15 1 0.643 0.583 0.004 1.0 O O16 1 0.009 0.572 0.220 1.0 O O17 1 0.773 0.588 0.367 1.0 O O18 1 0.416 0.234 0.423 1.0 O O19 1 0.564 0.231 0.217 1.0 O O20 1 0.790 0.230 0.593 1.0 O O21 1 0.283 0.731 0.936 1.0 O O22 1 0.077 0.734 0.084 1.0 O O23 1 0.907 0.730 0.710 1.0 O O24 1 0.574 0.766 0.551 1.0 O O25 1 0.438 0.772 0.776 1.0 O O26 1 0.228 0.771 0.430 1.0 O O27 1 0.724 0.272 0.062 1.0 O O28 1 0.949 0.266 0.926 1.0 O O29 1 0.070 0.271 0.272 1.0 P P30 1 0.748 0.751 0.539 1.0 P P31 1 0.961 0.251 0.752 1.0 Si Si32 1 0.462 0.753 0.958 1.0 Si Si33 1 0.043 0.748 0.251 1.0 Si Si34 1 0.542 0.253 0.038 1.0 Si Si35 1 0.249 0.248 0.457 1.0 Zr Zr36 1 0.649 0.060 0.351 1.0 Zr Zr37 1 0.149 0.560 0.851 1.0 [/CIF]

Yb5Sb3

Pnma

orthorhombic

Yb5Sb3 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one Sb(2) and four equivalent Sb(1) atoms to form distorted edge-sharing YbSb5 square pyramids. In the second Yb site, Yb(2) is bonded in a 5-coordinate geometry to one Sb(2) and four equivalent Sb(1) atoms. In the third Yb site, Yb(3) is bonded in a 5-coordinate geometry to two equivalent Sb(2) and four equivalent Sb(1) atoms. In the fourth Yb site, Yb(4) is bonded in a 5-coordinate geometry to two equivalent Sb(2) and three equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to two equivalent Yb(1), two equivalent Yb(2), two equivalent Yb(3), and three equivalent Yb(4) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to one Yb(1), one Yb(2), two equivalent Yb(3), and four equivalent Yb(4) atoms.

Yb5Sb3 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one Sb(2) and four equivalent Sb(1) atoms to form distorted edge-sharing YbSb5 square pyramids. The Yb(1)-Sb(2) bond length is 3.18 Å. There are two shorter (3.23 Å) and two longer (3.24 Å) Yb(1)-Sb(1) bond lengths. In the second Yb site, Yb(2) is bonded in a 5-coordinate geometry to one Sb(2) and four equivalent Sb(1) atoms. The Yb(2)-Sb(2) bond length is 3.05 Å. There are two shorter (3.26 Å) and two longer (3.39 Å) Yb(2)-Sb(1) bond lengths. In the third Yb site, Yb(3) is bonded in a 5-coordinate geometry to two equivalent Sb(2) and four equivalent Sb(1) atoms. There is one shorter (3.15 Å) and one longer (3.70 Å) Yb(3)-Sb(2) bond length. There are two shorter (3.27 Å) and two longer (3.32 Å) Yb(3)-Sb(1) bond lengths. In the fourth Yb site, Yb(4) is bonded in a 5-coordinate geometry to two equivalent Sb(2) and three equivalent Sb(1) atoms. There is one shorter (3.02 Å) and one longer (3.19 Å) Yb(4)-Sb(2) bond length. There are a spread of Yb(4)-Sb(1) bond distances ranging from 3.28-3.63 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to two equivalent Yb(1), two equivalent Yb(2), two equivalent Yb(3), and three equivalent Yb(4) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to one Yb(1), one Yb(2), two equivalent Yb(3), and four equivalent Yb(4) atoms.

[CIF] data_Yb5Sb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.190 _cell_length_b 9.483 _cell_length_c 12.342 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb5Sb3 _chemical_formula_sum 'Yb20 Sb12' _cell_volume 958.565 _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 Yb Yb0 1 0.464 0.750 0.995 1.0 Yb Yb1 1 0.964 0.250 0.505 1.0 Yb Yb2 1 0.536 0.250 0.005 1.0 Yb Yb3 1 0.036 0.750 0.495 1.0 Yb Yb4 1 0.654 0.750 0.710 1.0 Yb Yb5 1 0.154 0.250 0.790 1.0 Yb Yb6 1 0.346 0.250 0.290 1.0 Yb Yb7 1 0.846 0.750 0.210 1.0 Yb Yb8 1 0.317 0.750 0.271 1.0 Yb Yb9 1 0.817 0.250 0.229 1.0 Yb Yb10 1 0.683 0.250 0.729 1.0 Yb Yb11 1 0.183 0.750 0.771 1.0 Yb Yb12 1 0.304 0.458 0.575 1.0 Yb Yb13 1 0.804 0.542 0.925 1.0 Yb Yb14 1 0.696 0.958 0.425 1.0 Yb Yb15 1 0.196 0.042 0.075 1.0 Yb Yb16 1 0.696 0.542 0.425 1.0 Yb Yb17 1 0.196 0.458 0.075 1.0 Yb Yb18 1 0.304 0.042 0.575 1.0 Yb Yb19 1 0.804 0.958 0.925 1.0 Sb Sb20 1 0.436 0.013 0.829 1.0 Sb Sb21 1 0.936 0.987 0.671 1.0 Sb Sb22 1 0.564 0.513 0.171 1.0 Sb Sb23 1 0.064 0.487 0.329 1.0 Sb Sb24 1 0.564 0.987 0.171 1.0 Sb Sb25 1 0.064 0.013 0.329 1.0 Sb Sb26 1 0.436 0.487 0.829 1.0 Sb Sb27 1 0.936 0.513 0.671 1.0 Sb Sb28 1 0.078 0.750 0.017 1.0 Sb Sb29 1 0.578 0.250 0.483 1.0 Sb Sb30 1 0.922 0.250 0.983 1.0 Sb Sb31 1 0.422 0.750 0.517 1.0 [/CIF]

LiMgAs

F-43m

cubic

LiMgAs is half-Heusler structured and crystallizes in the cubic F-43m space group. Li(1) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with four equivalent Mg(1)As4 tetrahedra, corners with twelve equivalent Li(1)As4 tetrahedra, and edges with six equivalent Mg(1)As4 tetrahedra. Mg(1) is bonded to four equivalent As(1) atoms to form distorted MgAs4 tetrahedra that share corners with four equivalent Li(1)As4 tetrahedra, corners with twelve equivalent Mg(1)As4 tetrahedra, and edges with six equivalent Li(1)As4 tetrahedra. As(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Mg(1) atoms.

LiMgAs is half-Heusler structured and crystallizes in the cubic F-43m space group. Li(1) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with four equivalent Mg(1)As4 tetrahedra, corners with twelve equivalent Li(1)As4 tetrahedra, and edges with six equivalent Mg(1)As4 tetrahedra. All Li(1)-As(1) bond lengths are 2.67 Å. Mg(1) is bonded to four equivalent As(1) atoms to form distorted MgAs4 tetrahedra that share corners with four equivalent Li(1)As4 tetrahedra, corners with twelve equivalent Mg(1)As4 tetrahedra, and edges with six equivalent Li(1)As4 tetrahedra. All Mg(1)-As(1) bond lengths are 2.67 Å. As(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Mg(1) atoms.

[CIF] data_LiMgAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.353 _cell_length_b 4.353 _cell_length_c 4.353 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgAs _chemical_formula_sum 'Li1 Mg1 As1' _cell_volume 58.328 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Mg Mg1 1 0.500 0.500 0.500 1.0 As As2 1 0.250 0.250 0.250 1.0 [/CIF]

RhGe

Pnma

orthorhombic

RhGe is Modderite structured and crystallizes in the orthorhombic Pnma space group. Rh(1) is bonded in a 6-coordinate geometry to six equivalent Ge(1) atoms. Ge(1) is bonded in a 6-coordinate geometry to six equivalent Rh(1) atoms.

RhGe is Modderite structured and crystallizes in the orthorhombic Pnma space group. Rh(1) is bonded in a 6-coordinate geometry to six equivalent Ge(1) atoms. There are a spread of Rh(1)-Ge(1) bond distances ranging from 2.47-2.56 Å. Ge(1) is bonded in a 6-coordinate geometry to six equivalent Rh(1) atoms.

[CIF] data_GeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.294 _cell_length_b 5.673 _cell_length_c 6.458 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeRh _chemical_formula_sum 'Ge4 Rh4' _cell_volume 120.661 _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 0.750 0.808 0.564 1.0 Ge Ge1 1 0.250 0.192 0.436 1.0 Ge Ge2 1 0.750 0.308 0.936 1.0 Ge Ge3 1 0.250 0.692 0.064 1.0 Rh Rh4 1 0.750 0.995 0.203 1.0 Rh Rh5 1 0.250 0.005 0.797 1.0 Rh Rh6 1 0.750 0.495 0.297 1.0 Rh Rh7 1 0.250 0.505 0.703 1.0 [/CIF]

Ba2SmNb4FeO15

Pc

monoclinic

Ba2SmNb4FeO15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(15), one O(9), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(14), one O(4), two equivalent O(1), two equivalent O(6), and two equivalent O(8) atoms. Sm(1) is bonded in a 12-coordinate geometry to one O(10), one O(14), one O(15), one O(9), two equivalent O(12), two equivalent O(13), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(11) atoms to form NbO6 octahedra that share a cornercorner with one Nb(2)O6 octahedra, a cornercorner with one Nb(3)O6 octahedra, a cornercorner with one Nb(4)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-43°. In the second Nb site, Nb(2) is bonded to one O(1), one O(12), one O(4), one O(8), and two equivalent O(14) atoms to form distorted NbO6 octahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-43°. In the third Nb site, Nb(3) is bonded to one O(13), one O(2), one O(3), one O(7), and two equivalent O(15) atoms to form NbO6 octahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, and corners with two equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-38°. In the fourth Nb site, Nb(4) is bonded to one O(13), one O(4), one O(6), one O(7), and two equivalent O(9) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 9-38°. Fe(1) is bonded to one O(12), one O(3), one O(5), one O(8), and two equivalent O(10) atoms to form FeO6 octahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-41°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), one Nb(3), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), two equivalent Sm(1), one Nb(2), and one Nb(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Nb(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Nb(1), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1), one Nb(3), and one Nb(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Nb(2), and one Fe(1) atom. In the ninth O site, O(9) is bonded in a distorted linear geometry to one Ba(1), one Sm(1), and two equivalent Nb(4) atoms. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(2), one Sm(1), and two equivalent Fe(1) atoms. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), and two equivalent Nb(1) atoms. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to two equivalent Sm(1), one Nb(2), and one Fe(1) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to two equivalent Sm(1), one Nb(3), and one Nb(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), one Sm(1), and two equivalent Nb(2) atoms. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Ba(1), one Sm(1), and two equivalent Nb(3) atoms.

Ba2SmNb4FeO15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(15), one O(9), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. The Ba(1)-O(10) bond length is 3.39 Å. The Ba(1)-O(11) bond length is 3.05 Å. The Ba(1)-O(15) bond length is 3.17 Å. The Ba(1)-O(9) bond length is 3.35 Å. There is one shorter (2.87 Å) and one longer (3.07 Å) Ba(1)-O(2) bond length. There is one shorter (3.15 Å) and one longer (3.36 Å) Ba(1)-O(3) bond length. There is one shorter (2.76 Å) and one longer (2.92 Å) Ba(1)-O(5) bond length. There is one shorter (2.79 Å) and one longer (2.95 Å) Ba(1)-O(7) bond length. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(14), one O(4), two equivalent O(1), two equivalent O(6), and two equivalent O(8) atoms. The Ba(2)-O(10) bond length is 3.14 Å. The Ba(2)-O(11) bond length is 3.10 Å. The Ba(2)-O(14) bond length is 3.27 Å. The Ba(2)-O(4) bond length is 3.24 Å. There is one shorter (2.80 Å) and one longer (3.00 Å) Ba(2)-O(1) bond length. There is one shorter (2.88 Å) and one longer (3.10 Å) Ba(2)-O(6) bond length. There is one shorter (2.74 Å) and one longer (2.81 Å) Ba(2)-O(8) bond length. Sm(1) is bonded in a 12-coordinate geometry to one O(10), one O(14), one O(15), one O(9), two equivalent O(12), two equivalent O(13), two equivalent O(3), and two equivalent O(4) atoms. The Sm(1)-O(10) bond length is 2.27 Å. The Sm(1)-O(14) bond length is 2.61 Å. The Sm(1)-O(15) bond length is 2.74 Å. The Sm(1)-O(9) bond length is 3.04 Å. There is one shorter (2.35 Å) and one longer (2.60 Å) Sm(1)-O(12) bond length. There is one shorter (2.71 Å) and one longer (3.08 Å) Sm(1)-O(13) bond length. There is one shorter (2.59 Å) and one longer (2.93 Å) Sm(1)-O(3) bond length. There is one shorter (2.86 Å) and one longer (3.25 Å) Sm(1)-O(4) bond length. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(11) atoms to form NbO6 octahedra that share a cornercorner with one Nb(2)O6 octahedra, a cornercorner with one Nb(3)O6 octahedra, a cornercorner with one Nb(4)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-43°. The Nb(1)-O(1) bond length is 2.05 Å. The Nb(1)-O(2) bond length is 2.00 Å. The Nb(1)-O(5) bond length is 1.93 Å. The Nb(1)-O(6) bond length is 2.04 Å. There is one shorter (1.86 Å) and one longer (2.22 Å) Nb(1)-O(11) bond length. In the second Nb site, Nb(2) is bonded to one O(1), one O(12), one O(4), one O(8), and two equivalent O(14) atoms to form distorted NbO6 octahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-43°. The Nb(2)-O(1) bond length is 1.95 Å. The Nb(2)-O(12) bond length is 2.07 Å. The Nb(2)-O(4) bond length is 2.03 Å. The Nb(2)-O(8) bond length is 1.96 Å. There is one shorter (1.91 Å) and one longer (2.20 Å) Nb(2)-O(14) bond length. In the third Nb site, Nb(3) is bonded to one O(13), one O(2), one O(3), one O(7), and two equivalent O(15) atoms to form NbO6 octahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, and corners with two equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-38°. The Nb(3)-O(13) bond length is 2.04 Å. The Nb(3)-O(2) bond length is 2.00 Å. The Nb(3)-O(3) bond length is 1.94 Å. The Nb(3)-O(7) bond length is 2.03 Å. There is one shorter (1.89 Å) and one longer (2.20 Å) Nb(3)-O(15) bond length. In the fourth Nb site, Nb(4) is bonded to one O(13), one O(4), one O(6), one O(7), and two equivalent O(9) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 9-38°. The Nb(4)-O(13) bond length is 2.05 Å. The Nb(4)-O(4) bond length is 1.98 Å. The Nb(4)-O(6) bond length is 1.96 Å. The Nb(4)-O(7) bond length is 2.06 Å. There is one shorter (1.87 Å) and one longer (2.21 Å) Nb(4)-O(9) bond length. Fe(1) is bonded to one O(12), one O(3), one O(5), one O(8), and two equivalent O(10) atoms to form FeO6 octahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-41°. The Fe(1)-O(12) bond length is 2.10 Å. The Fe(1)-O(3) bond length is 2.08 Å. The Fe(1)-O(5) bond length is 1.97 Å. The Fe(1)-O(8) bond length is 2.03 Å. There is one shorter (2.03 Å) and one longer (2.10 Å) Fe(1)-O(10) bond length. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), one Nb(3), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), two equivalent Sm(1), one Nb(2), and one Nb(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Nb(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Nb(1), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1), one Nb(3), and one Nb(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Nb(2), and one Fe(1) atom. In the ninth O site, O(9) is bonded in a distorted linear geometry to one Ba(1), one Sm(1), and two equivalent Nb(4) atoms. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(2), one Sm(1), and two equivalent Fe(1) atoms. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), and two equivalent Nb(1) atoms. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to two equivalent Sm(1), one Nb(2), and one Fe(1) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to two equivalent Sm(1), one Nb(3), and one Nb(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), one Sm(1), and two equivalent Nb(2) atoms. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Ba(1), one Sm(1), and two equivalent Nb(3) atoms.

[CIF] data_Ba2SmNb4FeO15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.609 _cell_length_b 4.077 _cell_length_c 12.713 _cell_angle_alpha 89.786 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2SmNb4FeO15 _chemical_formula_sum 'Ba4 Sm2 Nb8 Fe2 O30' _cell_volume 653.576 _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 0.091 0.356 0.321 1.0 Ba Ba1 1 0.427 0.356 0.672 1.0 Ba Ba2 1 0.573 0.356 0.172 1.0 Ba Ba3 1 0.909 0.356 0.821 1.0 Sm Sm4 1 0.738 0.374 0.522 1.0 Sm Sm5 1 0.262 0.374 0.022 1.0 Nb Nb6 1 0.250 0.871 0.496 1.0 Nb Nb7 1 0.750 0.871 0.996 1.0 Nb Nb8 1 0.464 0.870 0.922 1.0 Nb Nb9 1 0.041 0.867 0.077 1.0 Nb Nb10 1 0.959 0.867 0.577 1.0 Nb Nb11 1 0.536 0.870 0.422 1.0 Nb Nb12 1 0.178 0.864 0.789 1.0 Nb Nb13 1 0.822 0.864 0.289 1.0 Fe Fe14 1 0.327 0.843 0.213 1.0 Fe Fe15 1 0.673 0.843 0.713 1.0 O O16 1 0.589 0.822 0.011 1.0 O O17 1 0.908 0.818 0.991 1.0 O O18 1 0.092 0.818 0.491 1.0 O O19 1 0.411 0.822 0.511 1.0 O O20 1 0.179 0.816 0.142 1.0 O O21 1 0.320 0.804 0.853 1.0 O O22 1 0.680 0.804 0.353 1.0 O O23 1 0.821 0.816 0.642 1.0 O O24 1 0.246 0.828 0.345 1.0 O O25 1 0.255 0.817 0.656 1.0 O O26 1 0.745 0.817 0.156 1.0 O O27 1 0.754 0.828 0.845 1.0 O O28 1 0.968 0.830 0.219 1.0 O O29 1 0.528 0.843 0.782 1.0 O O30 1 0.472 0.843 0.282 1.0 O O31 1 0.032 0.830 0.719 1.0 O O32 1 0.826 0.322 0.300 1.0 O O33 1 0.675 0.334 0.689 1.0 O O34 1 0.325 0.334 0.189 1.0 O O35 1 0.174 0.322 0.800 1.0 O O36 1 0.252 0.328 0.501 1.0 O O37 1 0.748 0.328 0.001 1.0 O O38 1 0.368 0.837 0.054 1.0 O O39 1 0.123 0.809 0.939 1.0 O O40 1 0.877 0.809 0.439 1.0 O O41 1 0.632 0.837 0.554 1.0 O O42 1 0.554 0.335 0.429 1.0 O O43 1 0.949 0.329 0.575 1.0 O O44 1 0.051 0.329 0.075 1.0 O O45 1 0.446 0.335 0.929 1.0 [/CIF]

(Na)2AgAsF6

Fm-3m

cubic

(Na)2AgAsF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-23-5 atoms inside a AgAsF6 framework. In the AgAsF6 framework, Ag(1) is bonded to six equivalent F(1) atoms to form AgF6 octahedra that share corners with six equivalent As(1)F6 octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to six equivalent F(1) atoms to form AsF6 octahedra that share corners with six equivalent Ag(1)F6 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to one Ag(1) and one As(1) atom.

(Na)2AgAsF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-23-5 atoms inside a AgAsF6 framework. In the AgAsF6 framework, Ag(1) is bonded to six equivalent F(1) atoms to form AgF6 octahedra that share corners with six equivalent As(1)F6 octahedra. The corner-sharing octahedra are not tilted. All Ag(1)-F(1) bond lengths are 2.37 Å. As(1) is bonded to six equivalent F(1) atoms to form AsF6 octahedra that share corners with six equivalent Ag(1)F6 octahedra. The corner-sharing octahedra are not tilted. All As(1)-F(1) bond lengths are 2.05 Å. F(1) is bonded in a linear geometry to one Ag(1) and one As(1) atom.

[CIF] data_Na2AgAsF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.249 _cell_length_b 6.249 _cell_length_c 6.249 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2AgAsF6 _chemical_formula_sum 'Na2 Ag1 As1 F6' _cell_volume 172.574 _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 0.750 0.750 1.0 Na Na1 1 0.250 0.250 0.250 1.0 Ag Ag2 1 0.500 0.500 0.500 1.0 As As3 1 0.000 0.000 0.000 1.0 F F4 1 0.768 0.232 0.232 1.0 F F5 1 0.232 0.232 0.768 1.0 F F6 1 0.232 0.768 0.768 1.0 F F7 1 0.232 0.768 0.232 1.0 F F8 1 0.768 0.232 0.768 1.0 F F9 1 0.768 0.768 0.232 1.0 [/CIF]

Mg6MoC

Amm2

orthorhombic

Mg6MoC crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Mg(2) and one Mo(1) atom. In the second Mg site, Mg(2) is bonded in a distorted q6 geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(2) and one C(1) atom. In the fourth Mg site, Mg(4) is bonded in a single-bond geometry to two equivalent Mg(2) and one C(1) atom. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Mg(1) and two equivalent C(1) atoms. C(1) is bonded to one Mg(4), two equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted corner-sharing CMg3Mo2 trigonal bipyramids.

Mg6MoC crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Mg(2) and one Mo(1) atom. The Mg(1)-Mg(2) bond length is 3.14 Å. The Mg(1)-Mo(1) bond length is 2.82 Å. In the second Mg site, Mg(2) is bonded in a distorted q6 geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(3) atoms. Both Mg(2)-Mg(2) bond lengths are 3.16 Å. Both Mg(2)-Mg(4) bond lengths are 3.27 Å. All Mg(2)-Mg(3) bond lengths are 3.08 Å. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(2) and one C(1) atom. The Mg(3)-C(1) bond length is 2.39 Å. In the fourth Mg site, Mg(4) is bonded in a single-bond geometry to two equivalent Mg(2) and one C(1) atom. The Mg(4)-C(1) bond length is 2.18 Å. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Mg(1) and two equivalent C(1) atoms. Both Mo(1)-C(1) bond lengths are 1.96 Å. C(1) is bonded to one Mg(4), two equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted corner-sharing CMg3Mo2 trigonal bipyramids.

[CIF] data_Mg6MoC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.160 _cell_length_b 7.331 _cell_length_c 7.331 _cell_angle_alpha 94.724 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6MoC _chemical_formula_sum 'Mg6 Mo1 C1' _cell_volume 169.252 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.500 0.108 0.892 1.0 Mg Mg1 1 1.000 0.217 0.400 1.0 Mg Mg2 1 0.000 0.600 0.783 1.0 Mg Mg3 1 0.000 0.641 0.359 1.0 Mg Mg4 1 0.500 0.390 0.079 1.0 Mg Mg5 1 0.500 0.921 0.610 1.0 Mg Mg6 1 0.500 0.906 0.094 1.0 Mo Mo7 1 0.000 0.216 0.784 1.0 [/CIF]

BaGe4O9

P321

trigonal

BaGe4O9 crystallizes in the trigonal P321 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to six equivalent O(4) atoms to form corner-sharing GeO6 octahedra. In the second Ge site, Ge(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing GeO6 octahedra. In the third Ge site, Ge(3) is bonded to two equivalent O(4) and two equivalent O(5) atoms to form GeO4 tetrahedra that share corners with two equivalent Ge(1)O6 octahedra and corners with two equivalent Ge(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the fourth Ge site, Ge(4) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form GeO4 tetrahedra that share corners with two equivalent Ge(2)O6 octahedra, a cornercorner with one Ge(3)O4 tetrahedra, and a cornercorner with one Ge(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ge(3), and one Ge(4) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Ge(4) atoms. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ge(2), and one Ge(4) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ge(2), and one Ge(4) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ge(1), and one Ge(3) atom.

BaGe4O9 crystallizes in the trigonal P321 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Both Ba(1)-O(1) bond lengths are 3.22 Å. Both Ba(1)-O(2) bond lengths are 2.74 Å. Both Ba(1)-O(3) bond lengths are 3.03 Å. Both Ba(1)-O(4) bond lengths are 2.79 Å. Both Ba(1)-O(5) bond lengths are 2.93 Å. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to six equivalent O(4) atoms to form corner-sharing GeO6 octahedra. All Ge(1)-O(4) bond lengths are 1.90 Å. In the second Ge site, Ge(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing GeO6 octahedra. All Ge(2)-O(2) bond lengths are 1.87 Å. All Ge(2)-O(3) bond lengths are 1.88 Å. In the third Ge site, Ge(3) is bonded to two equivalent O(4) and two equivalent O(5) atoms to form GeO4 tetrahedra that share corners with two equivalent Ge(1)O6 octahedra and corners with two equivalent Ge(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. Both Ge(3)-O(4) bond lengths are 1.76 Å. Both Ge(3)-O(5) bond lengths are 1.79 Å. In the fourth Ge site, Ge(4) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form GeO4 tetrahedra that share corners with two equivalent Ge(2)O6 octahedra, a cornercorner with one Ge(3)O4 tetrahedra, and a cornercorner with one Ge(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-59°. The Ge(4)-O(1) bond length is 1.77 Å. The Ge(4)-O(2) bond length is 1.74 Å. The Ge(4)-O(3) bond length is 1.75 Å. The Ge(4)-O(5) bond length is 1.78 Å. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ge(3), and one Ge(4) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Ge(4) atoms. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ge(2), and one Ge(4) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ge(2), and one Ge(4) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ge(1), and one Ge(3) atom.

[CIF] data_BaGe4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.672 _cell_length_b 11.672 _cell_length_c 4.763 _cell_angle_alpha 90.000 _cell_angle_beta 90.001 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGe4O9 _chemical_formula_sum 'Ba3 Ge12 O27' _cell_volume 562.039 _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 0.332 0.332 0.000 1.0 Ba Ba1 1 1.000 0.668 0.000 1.0 Ba Ba2 1 0.668 0.000 1.000 1.0 Ge Ge3 1 0.000 0.000 0.000 1.0 Ge Ge4 1 0.667 0.333 0.099 1.0 Ge Ge5 1 0.333 0.667 0.901 1.0 Ge Ge6 1 0.821 0.821 0.500 1.0 Ge Ge7 1 0.000 0.179 0.500 1.0 Ge Ge8 1 0.179 1.000 0.500 1.0 Ge Ge9 1 0.487 0.150 0.590 1.0 Ge Ge10 1 0.850 0.337 0.590 1.0 Ge Ge11 1 0.663 0.513 0.590 1.0 Ge Ge12 1 0.337 0.850 0.410 1.0 Ge Ge13 1 0.513 0.663 0.410 1.0 Ge Ge14 1 0.150 0.487 0.410 1.0 O O15 1 0.518 0.518 0.500 1.0 O O16 1 0.000 0.482 0.500 1.0 O O17 1 0.482 1.000 0.500 1.0 O O18 1 0.594 0.182 0.873 1.0 O O19 1 0.818 0.412 0.873 1.0 O O20 1 0.588 0.406 0.873 1.0 O O21 1 0.412 0.818 0.127 1.0 O O22 1 0.406 0.588 0.127 1.0 O O23 1 0.182 0.594 0.127 1.0 O O24 1 0.514 0.264 0.323 1.0 O O25 1 0.736 0.250 0.323 1.0 O O26 1 0.750 0.486 0.323 1.0 O O27 1 0.250 0.736 0.677 1.0 O O28 1 0.486 0.750 0.677 1.0 O O29 1 0.264 0.514 0.677 1.0 O O30 1 0.088 0.152 0.765 1.0 O O31 1 0.848 0.937 0.765 1.0 O O32 1 0.063 0.912 0.765 1.0 O O33 1 0.937 0.848 0.235 1.0 O O34 1 0.912 0.063 0.235 1.0 O O35 1 0.152 0.088 0.235 1.0 O O36 1 0.112 0.325 0.310 1.0 O O37 1 0.675 0.787 0.310 1.0 O O38 1 0.213 0.888 0.310 1.0 O O39 1 0.787 0.675 0.690 1.0 O O40 1 0.888 0.213 0.690 1.0 O O41 1 0.325 0.112 0.690 1.0 [/CIF]

LuPd2Sb

Fm-3m

cubic

LuPd2Sb 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 Pd(1) and six equivalent Sb(1) atoms. Pd(1) is bonded in a distorted body-centered cubic geometry to four equivalent Lu(1) and four equivalent Sb(1) atoms. Sb(1) is bonded in a 14-coordinate geometry to six equivalent Lu(1) and eight equivalent Pd(1) atoms.

LuPd2Sb 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 Pd(1) and six equivalent Sb(1) atoms. All Lu(1)-Pd(1) bond lengths are 2.89 Å. All Lu(1)-Sb(1) bond lengths are 3.34 Å. Pd(1) is bonded in a distorted body-centered cubic geometry to four equivalent Lu(1) and four equivalent Sb(1) atoms. All Pd(1)-Sb(1) bond lengths are 2.89 Å. Sb(1) is bonded in a 14-coordinate geometry to six equivalent Lu(1) and eight equivalent Pd(1) atoms.

[CIF] data_LuSbPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.727 _cell_length_b 4.727 _cell_length_c 4.727 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuSbPd2 _chemical_formula_sum 'Lu1 Sb1 Pd2' _cell_volume 74.703 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.250 0.250 0.250 1.0 Sb Sb1 1 0.750 0.750 0.750 1.0 Pd Pd2 1 0.000 0.000 0.000 1.0 Pd Pd3 1 0.500 0.500 0.500 1.0 [/CIF]

Na3LaTi2Nb2O12

C2

monoclinic

Na3LaTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and four equivalent O(3) atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. In the second Na site, Na(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and four equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and four equivalent O(4) atoms. Ti(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 TiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-22°. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-22°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Na(3), one La(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Na(3), one La(1), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(3), two equivalent La(1), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one La(1), one Ti(1), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one La(1), one Ti(1), and one Nb(1) atom.

Na3LaTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and four equivalent O(3) atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Both Na(1)-O(1) bond lengths are 2.92 Å. Both Na(1)-O(2) bond lengths are 2.91 Å. Both Na(1)-O(5) bond lengths are 2.54 Å. Both Na(1)-O(6) bond lengths are 2.92 Å. There are two shorter (2.61 Å) and two longer (2.99 Å) Na(1)-O(3) bond lengths. In the second Na site, Na(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and four equivalent O(3) atoms. Both Na(2)-O(1) bond lengths are 2.78 Å. Both Na(2)-O(2) bond lengths are 2.78 Å. Both Na(2)-O(5) bond lengths are 2.79 Å. There are two shorter (2.62 Å) and two longer (2.97 Å) Na(2)-O(3) bond lengths. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Both Na(3)-O(1) bond lengths are 2.66 Å. Both Na(3)-O(2) bond lengths are 2.66 Å. Both Na(3)-O(4) bond lengths are 2.66 Å. Both Na(3)-O(6) bond lengths are 2.69 Å. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and four equivalent O(4) atoms. Both La(1)-O(1) bond lengths are 2.80 Å. Both La(1)-O(2) bond lengths are 2.81 Å. Both La(1)-O(5) bond lengths are 2.75 Å. Both La(1)-O(6) bond lengths are 2.52 Å. There are two shorter (2.49 Å) and two longer (3.10 Å) La(1)-O(4) bond lengths. Ti(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 TiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-22°. The Ti(1)-O(1) bond length is 2.01 Å. The Ti(1)-O(2) bond length is 1.93 Å. The Ti(1)-O(3) bond length is 2.01 Å. The Ti(1)-O(4) bond length is 1.94 Å. The Ti(1)-O(5) bond length is 1.98 Å. The Ti(1)-O(6) bond length is 1.98 Å. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-22°. The Nb(1)-O(1) bond length is 1.97 Å. The Nb(1)-O(2) bond length is 2.04 Å. The Nb(1)-O(3) bond length is 1.93 Å. The Nb(1)-O(4) bond length is 2.11 Å. The Nb(1)-O(5) bond length is 2.00 Å. The Nb(1)-O(6) bond length is 2.03 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Na(3), one La(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Na(3), one La(1), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(3), two equivalent La(1), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one La(1), one Ti(1), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one La(1), one Ti(1), and one Nb(1) atom.

[CIF] data_Na3LaTi2Nb2O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.581 _cell_length_b 5.581 _cell_length_c 7.911 _cell_angle_alpha 89.913 _cell_angle_beta 89.913 _cell_angle_gamma 90.457 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3LaTi2Nb2O12 _chemical_formula_sum 'Na3 La1 Ti2 Nb2 O12' _cell_volume 246.426 _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 0.002 0.998 0.500 1.0 Na Na1 1 0.503 0.497 0.500 1.0 Na Na2 1 0.496 0.504 0.000 1.0 La La3 1 0.987 0.013 0.000 1.0 Ti Ti4 1 0.996 0.504 0.755 1.0 Ti Ti5 1 0.496 0.004 0.245 1.0 Nb Nb6 1 0.497 0.002 0.738 1.0 Nb Nb7 1 0.998 0.503 0.262 1.0 O O8 1 0.262 0.263 0.760 1.0 O O9 1 0.266 0.259 0.240 1.0 O O10 1 0.741 0.734 0.760 1.0 O O11 1 0.737 0.738 0.240 1.0 O O12 1 0.034 0.532 0.503 1.0 O O13 1 0.542 0.030 0.003 1.0 O O14 1 0.970 0.458 0.997 1.0 O O15 1 0.468 0.966 0.497 1.0 O O16 1 0.776 0.228 0.726 1.0 O O17 1 0.226 0.770 0.792 1.0 O O18 1 0.772 0.224 0.274 1.0 O O19 1 0.230 0.774 0.208 1.0 [/CIF]

SrSO4

Pnma

orthorhombic

SrSO4 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 10-coordinate geometry to one O(2), three equivalent O(3), and six equivalent O(1) atoms. S(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Sr(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Sr(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Sr(1) and one S(1) atom.

SrSO4 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 10-coordinate geometry to one O(2), three equivalent O(3), and six equivalent O(1) atoms. The Sr(1)-O(2) bond length is 2.52 Å. There is one shorter (2.64 Å) and two longer (2.97 Å) Sr(1)-O(3) bond lengths. There are a spread of Sr(1)-O(1) bond distances ranging from 2.64-2.81 Å. S(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. The S(1)-O(2) bond length is 1.46 Å. The S(1)-O(3) bond length is 1.47 Å. Both S(1)-O(1) bond lengths are 1.49 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Sr(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Sr(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Sr(1) and one S(1) atom.

[CIF] data_SrSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.343 _cell_length_b 6.871 _cell_length_c 8.356 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSO4 _chemical_formula_sum 'Sr4 S4 O16' _cell_volume 306.725 _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 Sr Sr0 1 0.250 0.343 0.684 1.0 Sr Sr1 1 0.750 0.657 0.316 1.0 Sr Sr2 1 0.750 0.843 0.816 1.0 Sr Sr3 1 0.250 0.157 0.184 1.0 S S4 1 0.750 0.316 0.938 1.0 S S5 1 0.250 0.684 0.062 1.0 S S6 1 0.250 0.816 0.562 1.0 S S7 1 0.750 0.184 0.438 1.0 O O8 1 0.475 0.810 0.078 1.0 O O9 1 0.975 0.190 0.922 1.0 O O10 1 0.525 0.310 0.422 1.0 O O11 1 0.025 0.690 0.578 1.0 O O12 1 0.525 0.190 0.922 1.0 O O13 1 0.025 0.810 0.078 1.0 O O14 1 0.475 0.690 0.578 1.0 O O15 1 0.975 0.310 0.422 1.0 O O16 1 0.750 0.092 0.595 1.0 O O17 1 0.250 0.908 0.405 1.0 O O18 1 0.250 0.592 0.905 1.0 O O19 1 0.750 0.408 0.095 1.0 O O20 1 0.750 0.041 0.306 1.0 O O21 1 0.250 0.959 0.694 1.0 O O22 1 0.250 0.541 0.194 1.0 O O23 1 0.750 0.459 0.806 1.0 [/CIF]

GdCe4O9

P1

triclinic

GdCe4O9 crystallizes in the triclinic P1 space group. Gd(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(6), one O(7), and two equivalent O(8) atoms. There are four inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one O(1), one O(4), one O(8), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. In the second Ce site, Ce(2) is bonded in a body-centered cubic geometry to one O(1), one O(4), one O(6), one O(7), two equivalent O(5), and two equivalent O(9) atoms. In the third Ce site, Ce(3) is bonded in a body-centered cubic geometry to one O(2), one O(3), one O(5), one O(9), two equivalent O(1), and two equivalent O(4) atoms. In the fourth Ce site, Ce(4) is bonded to one O(5), one O(8), one O(9), two equivalent O(6), and two equivalent O(7) atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form OCe4 tetrahedra that share a cornercorner with one O(8)Ce2Gd2 tetrahedra, a cornercorner with one O(7)Ce3Gd tetrahedra, corners with two equivalent O(1)Ce4 tetrahedra, corners with two equivalent O(4)Ce4 tetrahedra, corners with four equivalent O(3)Ce3Gd tetrahedra, corners with four equivalent O(5)Ce4 tetrahedra, a cornercorner with one O(6)Ce3Gd trigonal pyramid, edges with two equivalent O(4)Ce4 tetrahedra, edges with two equivalent O(9)Ce4 tetrahedra, and edges with two equivalent O(2)Ce3Gd trigonal pyramids. In the second O site, O(2) is bonded to one Gd(1), one Ce(3), and two equivalent Ce(1) atoms to form distorted OCe3Gd trigonal pyramids that share a cornercorner with one O(7)Ce3Gd tetrahedra, a cornercorner with one O(5)Ce4 tetrahedra, a cornercorner with one O(9)Ce4 tetrahedra, corners with two equivalent O(3)Ce3Gd tetrahedra, corners with four equivalent O(8)Ce2Gd2 tetrahedra, corners with four equivalent O(4)Ce4 tetrahedra, a cornercorner with one O(6)Ce3Gd trigonal pyramid, corners with two equivalent O(2)Ce3Gd trigonal pyramids, edges with two equivalent O(3)Ce3Gd tetrahedra, and edges with two equivalent O(1)Ce4 tetrahedra. In the third O site, O(3) is bonded to one Gd(1), one Ce(3), and two equivalent Ce(1) atoms to form OCe3Gd tetrahedra that share a cornercorner with one O(7)Ce3Gd tetrahedra, a cornercorner with one O(5)Ce4 tetrahedra, a cornercorner with one O(9)Ce4 tetrahedra, corners with two equivalent O(3)Ce3Gd tetrahedra, corners with four equivalent O(1)Ce4 tetrahedra, a cornercorner with one O(6)Ce3Gd trigonal pyramid, corners with two equivalent O(2)Ce3Gd trigonal pyramids, edges with two equivalent O(8)Ce2Gd2 tetrahedra, edges with two equivalent O(4)Ce4 tetrahedra, and edges with two equivalent O(2)Ce3Gd trigonal pyramids. In the fourth O site, O(4) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form OCe4 tetrahedra that share a cornercorner with one O(8)Ce2Gd2 tetrahedra, a cornercorner with one O(7)Ce3Gd tetrahedra, corners with two equivalent O(1)Ce4 tetrahedra, corners with two equivalent O(4)Ce4 tetrahedra, corners with four equivalent O(9)Ce4 tetrahedra, a cornercorner with one O(6)Ce3Gd trigonal pyramid, corners with four equivalent O(2)Ce3Gd trigonal pyramids, edges with two equivalent O(3)Ce3Gd tetrahedra, edges with two equivalent O(1)Ce4 tetrahedra, and edges with two equivalent O(5)Ce4 tetrahedra. In the fifth O site, O(5) is bonded to one Ce(3), one Ce(4), and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share a cornercorner with one O(8)Ce2Gd2 tetrahedra, a cornercorner with one O(3)Ce3Gd tetrahedra, corners with two equivalent O(5)Ce4 tetrahedra, corners with two equivalent O(9)Ce4 tetrahedra, corners with four equivalent O(7)Ce3Gd tetrahedra, corners with four equivalent O(1)Ce4 tetrahedra, a cornercorner with one O(2)Ce3Gd trigonal pyramid, edges with two equivalent O(4)Ce4 tetrahedra, edges with two equivalent O(9)Ce4 tetrahedra, and edges with two equivalent O(6)Ce3Gd trigonal pyramids. In the sixth O site, O(6) is bonded to one Gd(1), one Ce(2), and two equivalent Ce(4) atoms to form distorted OCe3Gd trigonal pyramids that share a cornercorner with one O(3)Ce3Gd tetrahedra, a cornercorner with one O(1)Ce4 tetrahedra, a cornercorner with one O(4)Ce4 tetrahedra, corners with two equivalent O(7)Ce3Gd tetrahedra, corners with four equivalent O(8)Ce2Gd2 tetrahedra, corners with four equivalent O(9)Ce4 tetrahedra, a cornercorner with one O(2)Ce3Gd trigonal pyramid, corners with two equivalent O(6)Ce3Gd trigonal pyramids, edges with two equivalent O(7)Ce3Gd tetrahedra, and edges with two equivalent O(5)Ce4 tetrahedra. In the seventh O site, O(7) is bonded to one Gd(1), one Ce(2), and two equivalent Ce(4) atoms to form OCe3Gd tetrahedra that share a cornercorner with one O(3)Ce3Gd tetrahedra, a cornercorner with one O(1)Ce4 tetrahedra, a cornercorner with one O(4)Ce4 tetrahedra, corners with two equivalent O(7)Ce3Gd tetrahedra, corners with four equivalent O(5)Ce4 tetrahedra, a cornercorner with one O(2)Ce3Gd trigonal pyramid, corners with two equivalent O(6)Ce3Gd trigonal pyramids, edges with two equivalent O(8)Ce2Gd2 tetrahedra, edges with two equivalent O(9)Ce4 tetrahedra, and edges with two equivalent O(6)Ce3Gd trigonal pyramids. In the eighth O site, O(8) is bonded to two equivalent Gd(1), one Ce(1), and one Ce(4) atom to form OCe2Gd2 tetrahedra that share a cornercorner with one O(1)Ce4 tetrahedra, a cornercorner with one O(4)Ce4 tetrahedra, a cornercorner with one O(5)Ce4 tetrahedra, a cornercorner with one O(9)Ce4 tetrahedra, corners with two equivalent O(8)Ce2Gd2 tetrahedra, corners with four equivalent O(2)Ce3Gd trigonal pyramids, corners with four equivalent O(6)Ce3Gd trigonal pyramids, edges with two equivalent O(3)Ce3Gd tetrahedra, and edges with two equivalent O(7)Ce3Gd tetrahedra. In the ninth O site, O(9) is bonded to one Ce(3), one Ce(4), and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share a cornercorner with one O(8)Ce2Gd2 tetrahedra, a cornercorner with one O(3)Ce3Gd tetrahedra, corners with two equivalent O(5)Ce4 tetrahedra, corners with two equivalent O(9)Ce4 tetrahedra, corners with four equivalent O(4)Ce4 tetrahedra, a cornercorner with one O(2)Ce3Gd trigonal pyramid, corners with four equivalent O(6)Ce3Gd trigonal pyramids, edges with two equivalent O(7)Ce3Gd tetrahedra, edges with two equivalent O(1)Ce4 tetrahedra, and edges with two equivalent O(5)Ce4 tetrahedra.

GdCe4O9 crystallizes in the triclinic P1 space group. Gd(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(6), one O(7), and two equivalent O(8) atoms. The Gd(1)-O(2) bond length is 2.35 Å. The Gd(1)-O(3) bond length is 2.33 Å. The Gd(1)-O(6) bond length is 2.36 Å. The Gd(1)-O(7) bond length is 2.34 Å. Both Gd(1)-O(8) bond lengths are 2.26 Å. There are four inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one O(1), one O(4), one O(8), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. The Ce(1)-O(1) bond length is 2.27 Å. The Ce(1)-O(4) bond length is 2.31 Å. The Ce(1)-O(8) bond length is 2.42 Å. There is one shorter (2.41 Å) and one longer (2.42 Å) Ce(1)-O(2) bond length. There is one shorter (2.32 Å) and one longer (2.33 Å) Ce(1)-O(3) bond length. In the second Ce site, Ce(2) is bonded in a body-centered cubic geometry to one O(1), one O(4), one O(6), one O(7), two equivalent O(5), and two equivalent O(9) atoms. The Ce(2)-O(1) bond length is 2.48 Å. The Ce(2)-O(4) bond length is 2.38 Å. The Ce(2)-O(6) bond length is 2.62 Å. The Ce(2)-O(7) bond length is 2.33 Å. There is one shorter (2.36 Å) and one longer (2.37 Å) Ce(2)-O(5) bond length. There is one shorter (2.34 Å) and one longer (2.35 Å) Ce(2)-O(9) bond length. In the third Ce site, Ce(3) is bonded in a body-centered cubic geometry to one O(2), one O(3), one O(5), one O(9), two equivalent O(1), and two equivalent O(4) atoms. The Ce(3)-O(2) bond length is 2.68 Å. The Ce(3)-O(3) bond length is 2.32 Å. The Ce(3)-O(5) bond length is 2.45 Å. The Ce(3)-O(9) bond length is 2.40 Å. There is one shorter (2.36 Å) and one longer (2.37 Å) Ce(3)-O(1) bond length. Both Ce(3)-O(4) bond lengths are 2.36 Å. In the fourth Ce site, Ce(4) is bonded to one O(5), one O(8), one O(9), two equivalent O(6), and two equivalent O(7) atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. The Ce(4)-O(5) bond length is 2.25 Å. The Ce(4)-O(8) bond length is 2.42 Å. The Ce(4)-O(9) bond length is 2.32 Å. There is one shorter (2.42 Å) and one longer (2.43 Å) Ce(4)-O(6) bond length. Both Ce(4)-O(7) bond lengths are 2.31 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form OCe4 tetrahedra that share a cornercorner with one O(8)Ce2Gd2 tetrahedra, a cornercorner with one O(7)Ce3Gd tetrahedra, corners with two equivalent O(1)Ce4 tetrahedra, corners with two equivalent O(4)Ce4 tetrahedra, corners with four equivalent O(3)Ce3Gd tetrahedra, corners with four equivalent O(5)Ce4 tetrahedra, a cornercorner with one O(6)Ce3Gd trigonal pyramid, edges with two equivalent O(4)Ce4 tetrahedra, edges with two equivalent O(9)Ce4 tetrahedra, and edges with two equivalent O(2)Ce3Gd trigonal pyramids. In the second O site, O(2) is bonded to one Gd(1), one Ce(3), and two equivalent Ce(1) atoms to form distorted OCe3Gd trigonal pyramids that share a cornercorner with one O(7)Ce3Gd tetrahedra, a cornercorner with one O(5)Ce4 tetrahedra, a cornercorner with one O(9)Ce4 tetrahedra, corners with two equivalent O(3)Ce3Gd tetrahedra, corners with four equivalent O(8)Ce2Gd2 tetrahedra, corners with four equivalent O(4)Ce4 tetrahedra, a cornercorner with one O(6)Ce3Gd trigonal pyramid, corners with two equivalent O(2)Ce3Gd trigonal pyramids, edges with two equivalent O(3)Ce3Gd tetrahedra, and edges with two equivalent O(1)Ce4 tetrahedra. In the third O site, O(3) is bonded to one Gd(1), one Ce(3), and two equivalent Ce(1) atoms to form OCe3Gd tetrahedra that share a cornercorner with one O(7)Ce3Gd tetrahedra, a cornercorner with one O(5)Ce4 tetrahedra, a cornercorner with one O(9)Ce4 tetrahedra, corners with two equivalent O(3)Ce3Gd tetrahedra, corners with four equivalent O(1)Ce4 tetrahedra, a cornercorner with one O(6)Ce3Gd trigonal pyramid, corners with two equivalent O(2)Ce3Gd trigonal pyramids, edges with two equivalent O(8)Ce2Gd2 tetrahedra, edges with two equivalent O(4)Ce4 tetrahedra, and edges with two equivalent O(2)Ce3Gd trigonal pyramids. In the fourth O site, O(4) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form OCe4 tetrahedra that share a cornercorner with one O(8)Ce2Gd2 tetrahedra, a cornercorner with one O(7)Ce3Gd tetrahedra, corners with two equivalent O(1)Ce4 tetrahedra, corners with two equivalent O(4)Ce4 tetrahedra, corners with four equivalent O(9)Ce4 tetrahedra, a cornercorner with one O(6)Ce3Gd trigonal pyramid, corners with four equivalent O(2)Ce3Gd trigonal pyramids, edges with two equivalent O(3)Ce3Gd tetrahedra, edges with two equivalent O(1)Ce4 tetrahedra, and edges with two equivalent O(5)Ce4 tetrahedra. In the fifth O site, O(5) is bonded to one Ce(3), one Ce(4), and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share a cornercorner with one O(8)Ce2Gd2 tetrahedra, a cornercorner with one O(3)Ce3Gd tetrahedra, corners with two equivalent O(5)Ce4 tetrahedra, corners with two equivalent O(9)Ce4 tetrahedra, corners with four equivalent O(7)Ce3Gd tetrahedra, corners with four equivalent O(1)Ce4 tetrahedra, a cornercorner with one O(2)Ce3Gd trigonal pyramid, edges with two equivalent O(4)Ce4 tetrahedra, edges with two equivalent O(9)Ce4 tetrahedra, and edges with two equivalent O(6)Ce3Gd trigonal pyramids. In the sixth O site, O(6) is bonded to one Gd(1), one Ce(2), and two equivalent Ce(4) atoms to form distorted OCe3Gd trigonal pyramids that share a cornercorner with one O(3)Ce3Gd tetrahedra, a cornercorner with one O(1)Ce4 tetrahedra, a cornercorner with one O(4)Ce4 tetrahedra, corners with two equivalent O(7)Ce3Gd tetrahedra, corners with four equivalent O(8)Ce2Gd2 tetrahedra, corners with four equivalent O(9)Ce4 tetrahedra, a cornercorner with one O(2)Ce3Gd trigonal pyramid, corners with two equivalent O(6)Ce3Gd trigonal pyramids, edges with two equivalent O(7)Ce3Gd tetrahedra, and edges with two equivalent O(5)Ce4 tetrahedra. In the seventh O site, O(7) is bonded to one Gd(1), one Ce(2), and two equivalent Ce(4) atoms to form OCe3Gd tetrahedra that share a cornercorner with one O(3)Ce3Gd tetrahedra, a cornercorner with one O(1)Ce4 tetrahedra, a cornercorner with one O(4)Ce4 tetrahedra, corners with two equivalent O(7)Ce3Gd tetrahedra, corners with four equivalent O(5)Ce4 tetrahedra, a cornercorner with one O(2)Ce3Gd trigonal pyramid, corners with two equivalent O(6)Ce3Gd trigonal pyramids, edges with two equivalent O(8)Ce2Gd2 tetrahedra, edges with two equivalent O(9)Ce4 tetrahedra, and edges with two equivalent O(6)Ce3Gd trigonal pyramids. In the eighth O site, O(8) is bonded to two equivalent Gd(1), one Ce(1), and one Ce(4) atom to form OCe2Gd2 tetrahedra that share a cornercorner with one O(1)Ce4 tetrahedra, a cornercorner with one O(4)Ce4 tetrahedra, a cornercorner with one O(5)Ce4 tetrahedra, a cornercorner with one O(9)Ce4 tetrahedra, corners with two equivalent O(8)Ce2Gd2 tetrahedra, corners with four equivalent O(2)Ce3Gd trigonal pyramids, corners with four equivalent O(6)Ce3Gd trigonal pyramids, edges with two equivalent O(3)Ce3Gd tetrahedra, and edges with two equivalent O(7)Ce3Gd tetrahedra. In the ninth O site, O(9) is bonded to one Ce(3), one Ce(4), and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share a cornercorner with one O(8)Ce2Gd2 tetrahedra, a cornercorner with one O(3)Ce3Gd tetrahedra, corners with two equivalent O(5)Ce4 tetrahedra, corners with two equivalent O(9)Ce4 tetrahedra, corners with four equivalent O(4)Ce4 tetrahedra, a cornercorner with one O(2)Ce3Gd trigonal pyramid, corners with four equivalent O(6)Ce3Gd trigonal pyramids, edges with two equivalent O(7)Ce3Gd tetrahedra, edges with two equivalent O(1)Ce4 tetrahedra, and edges with two equivalent O(5)Ce4 tetrahedra.

[CIF] data_Ce4GdO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.815 _cell_length_b 10.369 _cell_length_c 5.535 _cell_angle_alpha 105.432 _cell_angle_beta 89.966 _cell_angle_gamma 79.377 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce4GdO9 _chemical_formula_sum 'Ce4 Gd1 O9' _cell_volume 207.123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.610 0.787 0.406 1.0 Ce Ce1 1 0.804 0.397 0.205 1.0 Ce Ce2 1 0.199 0.602 0.806 1.0 Ce Ce3 1 0.399 0.213 0.619 1.0 Gd Gd4 1 0.005 0.000 0.952 1.0 O O5 1 0.698 0.607 0.060 1.0 O O6 1 0.086 0.834 0.176 1.0 O O7 1 0.107 0.791 0.648 1.0 O O8 1 0.704 0.595 0.552 1.0 O O9 1 0.304 0.393 0.457 1.0 O O10 1 0.922 0.169 0.338 1.0 O O11 1 0.901 0.209 0.853 1.0 O O12 1 0.505 0.000 0.734 1.0 O O13 1 0.302 0.404 0.961 1.0 [/CIF]

LiMnO2

Pnma

orthorhombic

LiMnO2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with five equivalent Mn(1)O6 octahedra, and a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-47°. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Mn(1) atoms. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form edge-sharing OLi3Mn3 octahedra.

LiMnO2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with five equivalent Mn(1)O6 octahedra, and a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-47°. All Li(1)-O(1) bond lengths are 2.24 Å. There are two shorter (2.03 Å) and one longer (2.04 Å) Li(1)-O(2) bond length. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-49°. There are two shorter (1.93 Å) and one longer (2.21 Å) Mn(1)-O(1) bond length. There are two shorter (1.93 Å) and one longer (2.38 Å) Mn(1)-O(2) bond length. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Mn(1) atoms. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form edge-sharing OLi3Mn3 octahedra.

[CIF] data_LiMnO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.817 _cell_length_b 5.198 _cell_length_c 9.889 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnO2 _chemical_formula_sum 'Li4 Mn4 O8' _cell_volume 144.769 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.250 0.103 0.605 1.0 Li Li1 1 0.750 0.897 0.395 1.0 Li Li2 1 0.250 0.397 0.105 1.0 Li Li3 1 0.750 0.603 0.895 1.0 Mn Mn4 1 0.750 0.607 0.632 1.0 Mn Mn5 1 0.250 0.393 0.368 1.0 Mn Mn6 1 0.250 0.107 0.868 1.0 Mn Mn7 1 0.750 0.893 0.132 1.0 O O8 1 0.250 0.452 0.738 1.0 O O9 1 0.750 0.548 0.262 1.0 O O10 1 0.750 0.952 0.762 1.0 O O11 1 0.250 0.048 0.238 1.0 O O12 1 0.250 0.747 0.520 1.0 O O13 1 0.750 0.253 0.480 1.0 O O14 1 0.250 0.753 0.020 1.0 O O15 1 0.750 0.247 0.980 1.0 [/CIF]

CuCdAsHO5

Pnma

orthorhombic

CuCdAsHO5 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. Cd(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), and four equivalent O(1) atoms. As(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form AsO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. H(1) is bonded in a distorted linear geometry to one O(2) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Cu(1), one Cd(1), and one H(1) atom. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), two equivalent Cd(1), and one As(1) atom. In the third O site, O(2) is bonded in a distorted T-shaped geometry to one Cd(1), one As(1), and one H(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Cu(1), one Cd(1), and one As(1) atom.

CuCdAsHO5 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. Both Cu(1)-O(1) bond lengths are 2.40 Å. Both Cu(1)-O(3) bond lengths are 2.04 Å. Both Cu(1)-O(4) bond lengths are 1.92 Å. Cd(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), and four equivalent O(1) atoms. The Cd(1)-O(2) bond length is 2.30 Å. The Cd(1)-O(3) bond length is 2.63 Å. The Cd(1)-O(4) bond length is 2.30 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Cd(1)-O(1) bond lengths. As(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form AsO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. The As(1)-O(2) bond length is 1.72 Å. The As(1)-O(3) bond length is 1.79 Å. Both As(1)-O(1) bond lengths are 1.72 Å. H(1) is bonded in a distorted linear geometry to one O(2) and one O(4) atom. The H(1)-O(2) bond length is 1.62 Å. The H(1)-O(4) bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Cu(1), one Cd(1), and one H(1) atom. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), two equivalent Cd(1), and one As(1) atom. In the third O site, O(2) is bonded in a distorted T-shaped geometry to one Cd(1), one As(1), and one H(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Cu(1), one Cd(1), and one As(1) atom.

[CIF] data_CdCuAsHO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.045 _cell_length_b 7.435 _cell_length_c 9.272 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCuAsHO5 _chemical_formula_sum 'Cd4 Cu4 As4 H4 O20' _cell_volume 416.735 _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 Cd Cd0 1 0.250 0.621 0.316 1.0 Cd Cd1 1 0.250 0.121 0.184 1.0 Cd Cd2 1 0.750 0.379 0.684 1.0 Cd Cd3 1 0.750 0.879 0.816 1.0 Cu Cu4 1 0.500 0.500 0.000 1.0 Cu Cu5 1 0.000 0.000 0.500 1.0 Cu Cu6 1 0.000 0.500 0.000 1.0 Cu Cu7 1 0.500 0.000 0.500 1.0 As As8 1 0.250 0.630 0.659 1.0 As As9 1 0.250 0.130 0.841 1.0 As As10 1 0.750 0.370 0.341 1.0 As As11 1 0.750 0.870 0.159 1.0 H H12 1 0.250 0.759 0.030 1.0 H H13 1 0.250 0.259 0.470 1.0 H H14 1 0.750 0.241 0.970 1.0 H H15 1 0.750 0.741 0.530 1.0 O O16 1 0.512 0.374 0.239 1.0 O O17 1 0.988 0.874 0.261 1.0 O O18 1 0.012 0.626 0.761 1.0 O O19 1 0.488 0.126 0.739 1.0 O O20 1 0.488 0.626 0.761 1.0 O O21 1 0.012 0.126 0.739 1.0 O O22 1 0.988 0.374 0.239 1.0 O O23 1 0.512 0.874 0.261 1.0 O O24 1 0.250 0.464 0.530 1.0 O O25 1 0.250 0.964 0.970 1.0 O O26 1 0.750 0.536 0.470 1.0 O O27 1 0.750 0.036 0.030 1.0 O O28 1 0.250 0.826 0.547 1.0 O O29 1 0.250 0.326 0.953 1.0 O O30 1 0.750 0.174 0.453 1.0 O O31 1 0.750 0.674 0.047 1.0 O O32 1 0.250 0.633 0.069 1.0 O O33 1 0.250 0.133 0.431 1.0 O O34 1 0.750 0.367 0.931 1.0 O O35 1 0.750 0.867 0.569 1.0 [/CIF]

YbV4O8

P2_1/c

monoclinic

YbV4O8 crystallizes in the monoclinic P2_1/c space group. Yb(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), one O(8), and two equivalent O(5) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one O(7), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(6), one O(8), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. In the third V site, V(3) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. There are eight inequivalent O sites. In the first O site, O(4) is bonded to one Yb(1), one V(3), and two equivalent V(4) atoms to form distorted OYbV3 trigonal pyramids that share a cornercorner with one O(5)Yb2V3 trigonal bipyramid, a cornercorner with one O(3)YbV3 trigonal pyramid, a cornercorner with one O(7)YbV3 trigonal pyramid, a cornercorner with one O(8)YbV3 trigonal pyramid, corners with three equivalent O(1)YbV3 trigonal pyramids, edges with two equivalent O(5)Yb2V3 trigonal bipyramids, an edgeedge with one O(4)YbV3 trigonal pyramid, and edges with two equivalent O(3)YbV3 trigonal pyramids. In the second O site, O(5) is bonded to two equivalent Yb(1), one V(1), one V(3), and one V(4) atom to form distorted OYb2V3 trigonal bipyramids that share corners with two equivalent O(5)Yb2V3 trigonal bipyramids, a cornercorner with one O(4)YbV3 trigonal pyramid, a cornercorner with one O(7)YbV3 trigonal pyramid, corners with two equivalent O(8)YbV3 trigonal pyramids, corners with three equivalent O(3)YbV3 trigonal pyramids, an edgeedge with one O(3)YbV3 trigonal pyramid, an edgeedge with one O(7)YbV3 trigonal pyramid, an edgeedge with one O(8)YbV3 trigonal pyramid, edges with two equivalent O(1)YbV3 trigonal pyramids, and edges with two equivalent O(4)YbV3 trigonal pyramids. In the third O site, O(6) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(4) atom. In the fourth O site, O(7) is bonded to one Yb(1), one V(1), and two equivalent V(2) atoms to form OYbV3 trigonal pyramids that share a cornercorner with one O(5)Yb2V3 trigonal bipyramid, a cornercorner with one O(3)YbV3 trigonal pyramid, a cornercorner with one O(4)YbV3 trigonal pyramid, a cornercorner with one O(8)YbV3 trigonal pyramid, corners with four equivalent O(1)YbV3 trigonal pyramids, an edgeedge with one O(5)Yb2V3 trigonal bipyramid, an edgeedge with one O(7)YbV3 trigonal pyramid, and edges with two equivalent O(8)YbV3 trigonal pyramids. In the fifth O site, O(8) is bonded to one Yb(1), one V(2), and two equivalent V(1) atoms to form OYbV3 trigonal pyramids that share corners with two equivalent O(5)Yb2V3 trigonal bipyramids, a cornercorner with one O(3)YbV3 trigonal pyramid, a cornercorner with one O(4)YbV3 trigonal pyramid, a cornercorner with one O(7)YbV3 trigonal pyramid, corners with two equivalent O(1)YbV3 trigonal pyramids, an edgeedge with one O(5)Yb2V3 trigonal bipyramid, an edgeedge with one O(1)YbV3 trigonal pyramid, an edgeedge with one O(8)YbV3 trigonal pyramid, and edges with two equivalent O(7)YbV3 trigonal pyramids. In the sixth O site, O(1) is bonded to one Yb(1), one V(1), one V(2), and one V(4) atom to form distorted OYbV3 trigonal pyramids that share corners with two equivalent O(3)YbV3 trigonal pyramids, corners with two equivalent O(8)YbV3 trigonal pyramids, corners with three equivalent O(4)YbV3 trigonal pyramids, corners with four equivalent O(7)YbV3 trigonal pyramids, edges with two equivalent O(5)Yb2V3 trigonal bipyramids, and an edgeedge with one O(8)YbV3 trigonal pyramid. In the seventh O site, O(2) is bonded in a 4-coordinate geometry to one Yb(1), one V(1), one V(2), and one V(3) atom. In the eighth O site, O(3) is bonded to one Yb(1), one V(4), and two equivalent V(3) atoms to form distorted OYbV3 trigonal pyramids that share corners with three equivalent O(5)Yb2V3 trigonal bipyramids, a cornercorner with one O(4)YbV3 trigonal pyramid, a cornercorner with one O(7)YbV3 trigonal pyramid, a cornercorner with one O(8)YbV3 trigonal pyramid, corners with two equivalent O(1)YbV3 trigonal pyramids, an edgeedge with one O(5)Yb2V3 trigonal bipyramid, an edgeedge with one O(3)YbV3 trigonal pyramid, and edges with two equivalent O(4)YbV3 trigonal pyramids.

YbV4O8 crystallizes in the monoclinic P2_1/c space group. Yb(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), one O(8), and two equivalent O(5) atoms. The Yb(1)-O(1) bond length is 2.51 Å. The Yb(1)-O(2) bond length is 2.52 Å. The Yb(1)-O(3) bond length is 2.32 Å. The Yb(1)-O(4) bond length is 2.35 Å. The Yb(1)-O(7) bond length is 2.35 Å. The Yb(1)-O(8) bond length is 2.35 Å. There is one shorter (2.54 Å) and one longer (2.55 Å) Yb(1)-O(5) bond length. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one O(7), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. The V(1)-O(1) bond length is 1.98 Å. The V(1)-O(2) bond length is 1.91 Å. The V(1)-O(5) bond length is 2.03 Å. The V(1)-O(7) bond length is 1.94 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) V(1)-O(8) bond length. In the second V site, V(2) is bonded to one O(1), one O(2), one O(6), one O(8), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. The V(2)-O(1) bond length is 2.10 Å. The V(2)-O(2) bond length is 2.08 Å. The V(2)-O(6) bond length is 1.99 Å. The V(2)-O(8) bond length is 2.09 Å. There is one shorter (2.02 Å) and one longer (2.09 Å) V(2)-O(7) bond length. In the third V site, V(3) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. The V(3)-O(2) bond length is 2.02 Å. The V(3)-O(4) bond length is 2.07 Å. The V(3)-O(5) bond length is 2.06 Å. The V(3)-O(6) bond length is 2.06 Å. Both V(3)-O(3) bond lengths are 2.04 Å. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. The V(4)-O(1) bond length is 2.02 Å. The V(4)-O(3) bond length is 1.97 Å. The V(4)-O(5) bond length is 2.03 Å. The V(4)-O(6) bond length is 1.85 Å. There is one shorter (1.96 Å) and one longer (2.03 Å) V(4)-O(4) bond length. There are eight inequivalent O sites. In the first O site, O(4) is bonded to one Yb(1), one V(3), and two equivalent V(4) atoms to form distorted OYbV3 trigonal pyramids that share a cornercorner with one O(5)Yb2V3 trigonal bipyramid, a cornercorner with one O(3)YbV3 trigonal pyramid, a cornercorner with one O(7)YbV3 trigonal pyramid, a cornercorner with one O(8)YbV3 trigonal pyramid, corners with three equivalent O(1)YbV3 trigonal pyramids, edges with two equivalent O(5)Yb2V3 trigonal bipyramids, an edgeedge with one O(4)YbV3 trigonal pyramid, and edges with two equivalent O(3)YbV3 trigonal pyramids. In the second O site, O(5) is bonded to two equivalent Yb(1), one V(1), one V(3), and one V(4) atom to form distorted OYb2V3 trigonal bipyramids that share corners with two equivalent O(5)Yb2V3 trigonal bipyramids, a cornercorner with one O(4)YbV3 trigonal pyramid, a cornercorner with one O(7)YbV3 trigonal pyramid, corners with two equivalent O(8)YbV3 trigonal pyramids, corners with three equivalent O(3)YbV3 trigonal pyramids, an edgeedge with one O(3)YbV3 trigonal pyramid, an edgeedge with one O(7)YbV3 trigonal pyramid, an edgeedge with one O(8)YbV3 trigonal pyramid, edges with two equivalent O(1)YbV3 trigonal pyramids, and edges with two equivalent O(4)YbV3 trigonal pyramids. In the third O site, O(6) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(4) atom. In the fourth O site, O(7) is bonded to one Yb(1), one V(1), and two equivalent V(2) atoms to form OYbV3 trigonal pyramids that share a cornercorner with one O(5)Yb2V3 trigonal bipyramid, a cornercorner with one O(3)YbV3 trigonal pyramid, a cornercorner with one O(4)YbV3 trigonal pyramid, a cornercorner with one O(8)YbV3 trigonal pyramid, corners with four equivalent O(1)YbV3 trigonal pyramids, an edgeedge with one O(5)Yb2V3 trigonal bipyramid, an edgeedge with one O(7)YbV3 trigonal pyramid, and edges with two equivalent O(8)YbV3 trigonal pyramids. In the fifth O site, O(8) is bonded to one Yb(1), one V(2), and two equivalent V(1) atoms to form OYbV3 trigonal pyramids that share corners with two equivalent O(5)Yb2V3 trigonal bipyramids, a cornercorner with one O(3)YbV3 trigonal pyramid, a cornercorner with one O(4)YbV3 trigonal pyramid, a cornercorner with one O(7)YbV3 trigonal pyramid, corners with two equivalent O(1)YbV3 trigonal pyramids, an edgeedge with one O(5)Yb2V3 trigonal bipyramid, an edgeedge with one O(1)YbV3 trigonal pyramid, an edgeedge with one O(8)YbV3 trigonal pyramid, and edges with two equivalent O(7)YbV3 trigonal pyramids. In the sixth O site, O(1) is bonded to one Yb(1), one V(1), one V(2), and one V(4) atom to form distorted OYbV3 trigonal pyramids that share corners with two equivalent O(3)YbV3 trigonal pyramids, corners with two equivalent O(8)YbV3 trigonal pyramids, corners with three equivalent O(4)YbV3 trigonal pyramids, corners with four equivalent O(7)YbV3 trigonal pyramids, edges with two equivalent O(5)Yb2V3 trigonal bipyramids, and an edgeedge with one O(8)YbV3 trigonal pyramid. In the seventh O site, O(2) is bonded in a 4-coordinate geometry to one Yb(1), one V(1), one V(2), and one V(3) atom. In the eighth O site, O(3) is bonded to one Yb(1), one V(4), and two equivalent V(3) atoms to form distorted OYbV3 trigonal pyramids that share corners with three equivalent O(5)Yb2V3 trigonal bipyramids, a cornercorner with one O(4)YbV3 trigonal pyramid, a cornercorner with one O(7)YbV3 trigonal pyramid, a cornercorner with one O(8)YbV3 trigonal pyramid, corners with two equivalent O(1)YbV3 trigonal pyramids, an edgeedge with one O(5)Yb2V3 trigonal bipyramid, an edgeedge with one O(3)YbV3 trigonal pyramid, and edges with two equivalent O(4)YbV3 trigonal pyramids.

[CIF] data_YbV4O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.220 _cell_length_b 5.905 _cell_length_c 11.220 _cell_angle_alpha 74.250 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbV4O8 _chemical_formula_sum 'Yb4 V16 O32' _cell_volume 587.998 _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 Yb Yb0 1 0.258 0.946 0.844 1.0 Yb Yb1 1 0.742 0.054 0.156 1.0 Yb Yb2 1 0.758 0.054 0.656 1.0 Yb Yb3 1 0.242 0.946 0.344 1.0 V V4 1 0.434 0.076 0.606 1.0 V V5 1 0.566 0.924 0.394 1.0 V V6 1 0.934 0.924 0.894 1.0 V V7 1 0.066 0.076 0.106 1.0 V V8 1 0.438 0.564 0.620 1.0 V V9 1 0.562 0.436 0.380 1.0 V V10 1 0.938 0.436 0.880 1.0 V V11 1 0.062 0.564 0.120 1.0 V V12 1 0.414 0.324 0.101 1.0 V V13 1 0.586 0.676 0.899 1.0 V V14 1 0.914 0.676 0.399 1.0 V V15 1 0.086 0.324 0.601 1.0 V V16 1 0.420 0.817 0.105 1.0 V V17 1 0.580 0.183 0.895 1.0 V V18 1 0.920 0.183 0.395 1.0 V V19 1 0.080 0.817 0.605 1.0 O O20 1 0.208 0.813 0.151 1.0 O O21 1 0.792 0.187 0.849 1.0 O O22 1 0.708 0.187 0.349 1.0 O O23 1 0.292 0.813 0.651 1.0 O O24 1 0.203 0.280 0.152 1.0 O O25 1 0.797 0.720 0.848 1.0 O O26 1 0.703 0.720 0.348 1.0 O O27 1 0.297 0.280 0.652 1.0 O O28 1 0.114 0.647 0.479 1.0 O O29 1 0.886 0.353 0.521 1.0 O O30 1 0.614 0.353 0.021 1.0 O O31 1 0.386 0.647 0.979 1.0 O O32 1 0.116 0.116 0.480 1.0 O O33 1 0.884 0.884 0.520 1.0 O O34 1 0.616 0.884 0.020 1.0 O O35 1 0.384 0.116 0.980 1.0 O O36 1 0.023 0.011 0.721 1.0 O O37 1 0.977 0.989 0.279 1.0 O O38 1 0.523 0.989 0.779 1.0 O O39 1 0.477 0.011 0.221 1.0 O O40 1 0.026 0.533 0.712 1.0 O O41 1 0.974 0.467 0.288 1.0 O O42 1 0.526 0.467 0.788 1.0 O O43 1 0.474 0.533 0.212 1.0 O O44 1 0.424 0.673 0.434 1.0 O O45 1 0.576 0.327 0.566 1.0 O O46 1 0.924 0.327 0.066 1.0 O O47 1 0.076 0.673 0.934 1.0 O O48 1 0.421 0.148 0.425 1.0 O O49 1 0.579 0.852 0.575 1.0 O O50 1 0.921 0.852 0.075 1.0 O O51 1 0.079 0.148 0.925 1.0 [/CIF]

MgTi2Zn4O8

Imm2

orthorhombic

MgTi2Zn4O8 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Zn(2)O5 square pyramids, corners with two equivalent Zn(3)O4 tetrahedra, and an edgeedge with one Zn(1)O4 tetrahedra. Ti(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted ZnO4 tetrahedra that share corners with six equivalent Zn(2)O5 square pyramids and an edgeedge with one Mg(1)O4 tetrahedra. In the second Zn site, Zn(2) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form ZnO5 square pyramids that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with two equivalent Zn(2)O5 square pyramids. In the third Zn site, Zn(3) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent Zn(2)O5 square pyramids and corners with two equivalent Mg(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Zn(1), and two equivalent Zn(2) atoms to form distorted OMgZn3 tetrahedra that share corners with four equivalent O(2)Ti2Zn2 tetrahedra, corners with four equivalent O(4)TiZn3 tetrahedra, and edges with two equivalent O(1)MgZn3 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ti(1), one Zn(1), and one Zn(2) atom to form OTi2Zn2 tetrahedra that share a cornercorner with one O(2)Ti2Zn2 tetrahedra, corners with four equivalent O(1)MgZn3 tetrahedra, corners with four equivalent O(4)TiZn3 tetrahedra, and an edgeedge with one O(2)Ti2Zn2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one Zn(3) atom. In the fourth O site, O(4) is bonded to one Ti(1), one Zn(3), and two equivalent Zn(2) atoms to form distorted OTiZn3 tetrahedra that share a cornercorner with one O(4)TiZn3 tetrahedra, corners with four equivalent O(1)MgZn3 tetrahedra, corners with four equivalent O(2)Ti2Zn2 tetrahedra, and an edgeedge with one O(4)TiZn3 tetrahedra.

MgTi2Zn4O8 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Zn(2)O5 square pyramids, corners with two equivalent Zn(3)O4 tetrahedra, and an edgeedge with one Zn(1)O4 tetrahedra. Both Mg(1)-O(1) bond lengths are 1.90 Å. Both Mg(1)-O(3) bond lengths are 1.99 Å. Ti(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. The Ti(1)-O(4) bond length is 1.87 Å. Both Ti(1)-O(2) bond lengths are 2.02 Å. Both Ti(1)-O(3) bond lengths are 2.14 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted ZnO4 tetrahedra that share corners with six equivalent Zn(2)O5 square pyramids and an edgeedge with one Mg(1)O4 tetrahedra. Both Zn(1)-O(1) bond lengths are 2.07 Å. Both Zn(1)-O(2) bond lengths are 1.96 Å. In the second Zn site, Zn(2) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form ZnO5 square pyramids that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with two equivalent Zn(2)O5 square pyramids. The Zn(2)-O(2) bond length is 2.17 Å. Both Zn(2)-O(1) bond lengths are 2.05 Å. Both Zn(2)-O(4) bond lengths are 2.15 Å. In the third Zn site, Zn(3) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent Zn(2)O5 square pyramids and corners with two equivalent Mg(1)O4 tetrahedra. Both Zn(3)-O(3) bond lengths are 1.99 Å. Both Zn(3)-O(4) bond lengths are 2.14 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Zn(1), and two equivalent Zn(2) atoms to form distorted OMgZn3 tetrahedra that share corners with four equivalent O(2)Ti2Zn2 tetrahedra, corners with four equivalent O(4)TiZn3 tetrahedra, and edges with two equivalent O(1)MgZn3 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ti(1), one Zn(1), and one Zn(2) atom to form OTi2Zn2 tetrahedra that share a cornercorner with one O(2)Ti2Zn2 tetrahedra, corners with four equivalent O(1)MgZn3 tetrahedra, corners with four equivalent O(4)TiZn3 tetrahedra, and an edgeedge with one O(2)Ti2Zn2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one Zn(3) atom. In the fourth O site, O(4) is bonded to one Ti(1), one Zn(3), and two equivalent Zn(2) atoms to form distorted OTiZn3 tetrahedra that share a cornercorner with one O(4)TiZn3 tetrahedra, corners with four equivalent O(1)MgZn3 tetrahedra, corners with four equivalent O(2)Ti2Zn2 tetrahedra, and an edgeedge with one O(4)TiZn3 tetrahedra.

[CIF] data_MgTi2Zn4O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.545 _cell_length_b 5.728 _cell_length_c 6.545 _cell_angle_alpha 64.052 _cell_angle_beta 55.842 _cell_angle_gamma 64.052 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi2Zn4O8 _chemical_formula_sum 'Mg1 Ti2 Zn4 O8' _cell_volume 176.400 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.334 0.916 0.334 1.0 Ti Ti1 1 0.562 0.959 0.562 1.0 Ti Ti2 1 0.562 0.416 0.562 1.0 Zn Zn3 1 0.074 0.176 0.074 1.0 Zn Zn4 1 0.502 0.481 0.037 1.0 Zn Zn5 1 0.037 0.481 0.502 1.0 Zn Zn6 1 0.902 0.848 0.902 1.0 O O7 1 0.217 0.293 0.217 1.0 O O8 1 0.217 0.772 0.217 1.0 O O9 1 0.269 0.265 0.701 1.0 O O10 1 0.701 0.265 0.269 1.0 O O11 1 0.281 0.763 0.694 1.0 O O12 1 0.694 0.763 0.281 1.0 O O13 1 0.748 0.261 0.748 1.0 O O14 1 0.748 0.744 0.748 1.0 [/CIF]

DyPdSb

F-43m

cubic

DyPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Dy(1) is bonded to four equivalent Pd(1) and six equivalent Sb(1) atoms to form a mixture of distorted face and corner-sharing DySb6Pd4 tetrahedra. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Dy(1) and four equivalent Sb(1) atoms. Sb(1) is bonded in a 10-coordinate geometry to six equivalent Dy(1) and four equivalent Pd(1) atoms.

DyPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Dy(1) is bonded to four equivalent Pd(1) and six equivalent Sb(1) atoms to form a mixture of distorted face and corner-sharing DySb6Pd4 tetrahedra. All Dy(1)-Pd(1) bond lengths are 2.84 Å. All Dy(1)-Sb(1) bond lengths are 3.28 Å. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Dy(1) and four equivalent Sb(1) atoms. All Pd(1)-Sb(1) bond lengths are 2.84 Å. Sb(1) is bonded in a 10-coordinate geometry to six equivalent Dy(1) and four equivalent Pd(1) atoms.

[CIF] data_DySbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.640 _cell_length_b 4.640 _cell_length_c 4.640 _cell_angle_alpha 90.000 _cell_angle_beta 60.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySbPd _chemical_formula_sum 'Dy1 Sb1 Pd1' _cell_volume 70.652 _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 0.000 0.000 0.000 1.0 Sb Sb1 1 0.000 0.500 0.500 1.0 Pd Pd2 1 0.500 0.750 0.750 1.0 [/CIF]

NiVO3

P1

triclinic

NiVO3 is Ilmenite structured and crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ni(2)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. There are two 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 three equivalent V(1)O6 octahedra, corners with six equivalent V(2)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NiO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with six equivalent V(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. 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 V(1), one V(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids. In the third O site, O(3) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids. In the fourth O site, O(4) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one Ni(1), and one Ni(2) atom. In the sixth O site, O(6) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids.

NiVO3 is Ilmenite structured and crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ni(2)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The V(1)-O(1) bond length is 1.83 Å. The V(1)-O(2) bond length is 1.97 Å. The V(1)-O(3) bond length is 2.04 Å. The V(1)-O(4) bond length is 1.85 Å. The V(1)-O(5) bond length is 1.81 Å. The V(1)-O(6) bond length is 2.07 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. The V(2)-O(1) bond length is 2.09 Å. The V(2)-O(2) bond length is 2.01 Å. The V(2)-O(3) bond length is 1.96 Å. The V(2)-O(4) bond length is 2.11 Å. The V(2)-O(5) bond length is 2.14 Å. The V(2)-O(6) bond length is 1.94 Å. There are two 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 three equivalent V(1)O6 octahedra, corners with six equivalent V(2)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. The Ni(1)-O(1) bond length is 2.08 Å. The Ni(1)-O(2) bond length is 2.08 Å. The Ni(1)-O(3) bond length is 2.08 Å. The Ni(1)-O(4) bond length is 2.08 Å. The Ni(1)-O(5) bond length is 2.08 Å. The Ni(1)-O(6) bond length is 2.10 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NiO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with six equivalent V(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. The Ni(2)-O(1) bond length is 2.24 Å. The Ni(2)-O(2) bond length is 2.00 Å. The Ni(2)-O(3) bond length is 2.00 Å. The Ni(2)-O(4) bond length is 2.21 Å. The Ni(2)-O(5) bond length is 2.22 Å. The Ni(2)-O(6) bond length is 1.99 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 V(1), one V(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids. In the third O site, O(3) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids. In the fourth O site, O(4) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one Ni(1), and one Ni(2) atom. In the sixth O site, O(6) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids.

[CIF] data_VNiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.051 _cell_length_b 5.498 _cell_length_c 5.041 _cell_angle_alpha 118.067 _cell_angle_beta 119.575 _cell_angle_gamma 62.628 _symmetry_Int_Tables_number 1 _chemical_formula_structural VNiO3 _chemical_formula_sum 'V2 Ni2 O6' _cell_volume 102.603 _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 0.650 0.053 0.344 1.0 V V1 1 0.349 0.942 0.647 1.0 Ni Ni2 1 0.848 0.450 0.149 1.0 Ni Ni3 1 0.146 0.565 0.854 1.0 O O4 1 0.283 0.237 0.079 1.0 O O5 1 0.749 0.758 0.959 1.0 O O6 1 0.449 0.761 0.255 1.0 O O7 1 0.558 0.232 0.717 1.0 O O8 1 0.918 0.239 0.439 1.0 O O9 1 0.048 0.763 0.557 1.0 [/CIF]

Pt(NO)2NO2

P-1

triclinic

Pt(NO)2NO2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitrous acid molecules and one Pt(NO)2 cluster. In the Pt(NO)2 cluster, Pt(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent O(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one Pt(1) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one Pt(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent Pt(1) atoms. In the second O site, O(2) is bonded in a single-bond geometry to one N(2) atom.

Pt(NO)2NO2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitrous acid molecules and one Pt(NO)2 cluster. In the Pt(NO)2 cluster, Pt(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent O(1) atoms. The Pt(1)-N(1) bond length is 1.78 Å. The Pt(1)-N(2) bond length is 2.00 Å. There is one shorter (1.95 Å) and one longer (2.03 Å) Pt(1)-O(1) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one Pt(1) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one Pt(1) and one O(2) atom. The N(2)-O(2) bond length is 1.19 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent Pt(1) atoms. In the second O site, O(2) is bonded in a single-bond geometry to one N(2) atom.

[CIF] data_PtN3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.157 _cell_length_b 8.709 _cell_length_c 7.364 _cell_angle_alpha 81.261 _cell_angle_beta 135.358 _cell_angle_gamma 107.964 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtN3O4 _chemical_formula_sum 'Pt2 N6 O8' _cell_volume 305.259 _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 Pt Pt0 1 0.751 0.644 0.093 1.0 Pt Pt1 1 0.249 0.356 0.907 1.0 N N2 1 0.790 0.856 0.064 1.0 N N3 1 0.210 0.144 0.936 1.0 N N4 1 0.140 0.672 0.275 1.0 N N5 1 0.860 0.328 0.725 1.0 N N6 1 0.694 0.851 0.485 1.0 N N7 1 0.306 0.149 0.515 1.0 O O8 1 0.635 0.408 0.054 1.0 O O9 1 0.365 0.592 0.946 1.0 O O10 1 0.251 0.778 0.231 1.0 O O11 1 0.749 0.222 0.769 1.0 O O12 1 0.829 0.765 0.645 1.0 O O13 1 0.171 0.235 0.355 1.0 O O14 1 0.742 0.987 0.436 1.0 O O15 1 0.258 0.013 0.564 1.0 [/CIF]

CsCoCl3

Cmcm

orthorhombic

CsCoCl3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded to four equivalent Cl(2) and eight equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Co(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Co(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 15-16°. Co(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form CoCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Co(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Cs(1) and two equivalent Co(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°. In the second Cl site, Cl(2) is bonded to four equivalent Cs(1) and two equivalent Co(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°.

CsCoCl3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded to four equivalent Cl(2) and eight equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Co(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Co(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 15-16°. There are two shorter (3.63 Å) and two longer (3.74 Å) Cs(1)-Cl(2) bond lengths. There are a spread of Cs(1)-Cl(1) bond distances ranging from 3.62-3.75 Å. Co(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form CoCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Co(1)Cl6 octahedra. Both Co(1)-Cl(2) bond lengths are 2.46 Å. All Co(1)-Cl(1) bond lengths are 2.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Cs(1) and two equivalent Co(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°. In the second Cl site, Cl(2) is bonded to four equivalent Cs(1) and two equivalent Co(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°.

[CIF] data_CsCoCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.257 _cell_length_b 7.257 _cell_length_c 5.988 _cell_angle_alpha 90.005 _cell_angle_beta 89.995 _cell_angle_gamma 120.007 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCoCl3 _chemical_formula_sum 'Cs2 Co2 Cl6' _cell_volume 273.033 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.667 0.333 0.250 1.0 Cs Cs1 1 0.333 0.667 0.750 1.0 Co Co2 1 0.000 0.000 0.000 1.0 Co Co3 1 0.000 0.000 0.500 1.0 Cl Cl4 1 0.845 0.694 0.750 1.0 Cl Cl5 1 0.845 0.155 0.750 1.0 Cl Cl6 1 0.155 0.845 0.250 1.0 Cl Cl7 1 0.694 0.845 0.250 1.0 Cl Cl8 1 0.306 0.155 0.750 1.0 Cl Cl9 1 0.155 0.306 0.250 1.0 [/CIF]

NiP2O7

C2

monoclinic

NiP2O7 crystallizes in the monoclinic C2 space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms.

NiP2O7 crystallizes in the monoclinic C2 space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Both Ni(1)-O(1) bond lengths are 2.04 Å. Both Ni(1)-O(2) bond lengths are 2.06 Å. Both Ni(1)-O(3) bond lengths are 2.07 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-49°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.60 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms.

[CIF] data_NiP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.295 _cell_length_b 5.295 _cell_length_c 4.619 _cell_angle_alpha 82.026 _cell_angle_beta 97.974 _cell_angle_gamma 78.902 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiP2O7 _chemical_formula_sum 'Ni1 P2 O7' _cell_volume 124.009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.116 0.116 0.000 1.0 P P1 1 0.261 0.665 0.587 1.0 P P2 1 0.665 0.261 0.413 1.0 O O3 1 0.810 0.081 0.699 1.0 O O4 1 0.138 0.456 0.739 1.0 O O5 1 0.849 0.337 0.203 1.0 O O6 1 0.337 0.849 0.797 1.0 O O7 1 0.532 0.532 0.500 1.0 O O8 1 0.081 0.810 0.301 1.0 O O9 1 0.456 0.138 0.261 1.0 [/CIF]

Sr2MgFeO4

Cm

monoclinic

Sr2MgFeO4 crystallizes in the monoclinic Cm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1) and four equivalent O(2) atoms to form SrO5 square pyramids that share corners with four equivalent Sr(1)O5 square pyramids, a cornercorner with one Mg(1)O5 trigonal bipyramid, and edges with four equivalent Sr(1)O5 square pyramids. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. Mg(1) is bonded to one O(1) and four equivalent O(3) atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one Sr(1)O5 square pyramid and corners with four equivalent Mg(1)O5 trigonal bipyramids. Fe(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Sr(2), and one Mg(1) atom to form distorted OSr5Mg octahedra that share corners with four equivalent O(1)Sr5Mg octahedra, edges with four equivalent O(2)Sr5Fe octahedra, and edges with four equivalent O(1)Sr5Mg octahedra. The corner-sharing octahedral tilt angles are 11°. In the second O site, O(2) is bonded to one Sr(2), four equivalent Sr(1), and one Fe(1) atom to form OSr5Fe octahedra that share corners with four equivalent O(2)Sr5Fe octahedra, edges with four equivalent O(2)Sr5Fe octahedra, and edges with four equivalent O(1)Sr5Mg octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms.

Sr2MgFeO4 crystallizes in the monoclinic Cm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1) and four equivalent O(2) atoms to form SrO5 square pyramids that share corners with four equivalent Sr(1)O5 square pyramids, a cornercorner with one Mg(1)O5 trigonal bipyramid, and edges with four equivalent Sr(1)O5 square pyramids. The Sr(1)-O(1) bond length is 2.35 Å. There are a spread of Sr(1)-O(2) bond distances ranging from 2.72-2.78 Å. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. The Sr(2)-O(2) bond length is 2.52 Å. There are a spread of Sr(2)-O(1) bond distances ranging from 2.75-2.77 Å. Mg(1) is bonded to one O(1) and four equivalent O(3) atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one Sr(1)O5 square pyramid and corners with four equivalent Mg(1)O5 trigonal bipyramids. The Mg(1)-O(1) bond length is 2.03 Å. All Mg(1)-O(3) bond lengths are 2.01 Å. Fe(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(3) atoms. The Fe(1)-O(2) bond length is 2.00 Å. There are two shorter (2.12 Å) and two longer (2.13 Å) Fe(1)-O(3) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Sr(2), and one Mg(1) atom to form distorted OSr5Mg octahedra that share corners with four equivalent O(1)Sr5Mg octahedra, edges with four equivalent O(2)Sr5Fe octahedra, and edges with four equivalent O(1)Sr5Mg octahedra. The corner-sharing octahedral tilt angles are 11°. In the second O site, O(2) is bonded to one Sr(2), four equivalent Sr(1), and one Fe(1) atom to form OSr5Fe octahedra that share corners with four equivalent O(2)Sr5Fe octahedra, edges with four equivalent O(2)Sr5Fe octahedra, and edges with four equivalent O(1)Sr5Mg octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms.

[CIF] data_Sr2MgFeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.887 _cell_length_b 3.887 _cell_length_c 9.370 _cell_angle_alpha 114.062 _cell_angle_beta 114.062 _cell_angle_gamma 90.027 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MgFeO4 _chemical_formula_sum 'Sr2 Mg1 Fe1 O4' _cell_volume 115.623 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.552 0.552 0.321 1.0 Sr Sr1 1 0.392 0.392 0.665 1.0 Mg Mg2 1 0.118 0.118 0.894 1.0 Fe Fe3 1 0.798 0.798 0.075 1.0 O O4 1 0.860 0.860 0.629 1.0 O O5 1 0.072 0.072 0.336 1.0 O O6 1 0.188 0.686 0.962 1.0 O O7 1 0.686 0.188 0.962 1.0 [/CIF]

Li2VF6

P1

triclinic

Li2VF6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(27), one F(33), one F(4), and one F(5) atom to form LiF4 tetrahedra that share a cornercorner with one Li(7)F6 octahedra, a cornercorner with one V(2)F6 octahedra, a cornercorner with one V(3)F6 octahedra, a cornercorner with one V(4)F6 octahedra, a cornercorner with one V(5)F6 octahedra, and an edgeedge with one Li(12)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 45-63°. In the second Li site, Li(2) is bonded to one F(17), one F(29), one F(6), and one F(8) atom to form LiF4 tetrahedra that share a cornercorner with one V(1)F6 octahedra, a cornercorner with one V(2)F6 octahedra, a cornercorner with one V(4)F6 octahedra, a cornercorner with one V(6)F6 octahedra, a cornercorner with one Li(6)F5 square pyramid, and an edgeedge with one Li(10)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one F(12), one F(13), one F(3), one F(34), one F(6), and one F(7) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one F(11), one F(15), one F(16), one F(23), one F(26), and one F(5) atom. In the fifth Li site, Li(5) is bonded to one F(10), one F(14), one F(16), one F(21), and one F(9) atom to form distorted LiF5 square pyramids that share a cornercorner with one V(2)F6 octahedra, a cornercorner with one V(4)F6 octahedra, a cornercorner with one V(5)F6 octahedra, a cornercorner with one Li(12)F4 trigonal pyramid, and an edgeedge with one V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. In the sixth Li site, Li(6) is bonded to one F(13), one F(17), one F(19), one F(24), and one F(7) atom to form distorted LiF5 square pyramids that share a cornercorner with one Li(9)F6 octahedra, a cornercorner with one V(2)F6 octahedra, a cornercorner with one V(5)F6 octahedra, a cornercorner with one V(6)F6 octahedra, a cornercorner with one Li(2)F4 tetrahedra, and an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-62°. In the seventh Li site, Li(7) is bonded to one F(1), one F(15), one F(20), one F(25), one F(27), and one F(35) atom to form distorted LiF6 octahedra that share a cornercorner with one Li(9)F6 octahedra, a cornercorner with one V(2)F6 octahedra, a cornercorner with one V(5)F6 octahedra, a cornercorner with one Li(1)F4 tetrahedra, a cornercorner with one Li(10)F4 tetrahedra, an edgeedge with one V(1)F6 octahedra, and an edgeedge with one V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one F(11), one F(14), one F(21), one F(22), one F(26), and one F(32) atom. In the ninth Li site, Li(9) is bonded to one F(24), one F(25), one F(3), one F(30), one F(31), and one F(34) atom to form distorted LiF6 octahedra that share a cornercorner with one Li(7)F6 octahedra, a cornercorner with one V(1)F6 octahedra, a cornercorner with one V(2)F6 octahedra, a cornercorner with one Li(6)F5 square pyramid, a cornercorner with one Li(10)F4 tetrahedra, an edgeedge with one V(5)F6 octahedra, and an edgeedge with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 20-62°. In the tenth Li site, Li(10) is bonded to one F(20), one F(29), one F(31), and one F(8) atom to form distorted LiF4 tetrahedra that share a cornercorner with one Li(7)F6 octahedra, a cornercorner with one Li(9)F6 octahedra, a cornercorner with one V(1)F6 octahedra, a cornercorner with one V(2)F6 octahedra, a cornercorner with one V(5)F6 octahedra, a cornercorner with one V(6)F6 octahedra, and an edgeedge with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-65°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one F(2), one F(28), one F(30), one F(34), and one F(6) atom. In the twelfth Li site, Li(12) is bonded to one F(10), one F(32), one F(33), and one F(4) atom to form distorted LiF4 trigonal pyramids that share a cornercorner with one V(3)F6 octahedra, a cornercorner with one V(4)F6 octahedra, a cornercorner with one V(5)F6 octahedra, a cornercorner with one V(6)F6 octahedra, a cornercorner with one Li(5)F5 square pyramid, and an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are six inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(17), one F(20), one F(30), one F(36), and one F(7) atom to form VF6 octahedra that share a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Li(10)F4 tetrahedra, a cornercorner with one Li(2)F4 tetrahedra, an edgeedge with one Li(7)F6 octahedra, and an edgeedge with one Li(6)F5 square pyramid. The corner-sharing octahedral tilt angles are 54°. In the second V site, V(2) is bonded to one F(13), one F(15), one F(3), one F(5), one F(8), and one F(9) atom to form VF6 octahedra that share a cornercorner with one Li(7)F6 octahedra, a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Li(5)F5 square pyramid, a cornercorner with one Li(6)F5 square pyramid, a cornercorner with one Li(1)F4 tetrahedra, a cornercorner with one Li(10)F4 tetrahedra, and a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-47°. In the third V site, V(3) is bonded to one F(10), one F(14), one F(2), one F(23), one F(27), and one F(35) atom to form VF6 octahedra that share a cornercorner with one Li(1)F4 tetrahedra, a cornercorner with one Li(12)F4 trigonal pyramid, an edgeedge with one Li(7)F6 octahedra, and an edgeedge with one Li(5)F5 square pyramid. In the fourth V site, V(4) is bonded to one F(11), one F(12), one F(16), one F(18), one F(4), and one F(6) atom to form VF6 octahedra that share a cornercorner with one Li(5)F5 square pyramid, a cornercorner with one Li(1)F4 tetrahedra, a cornercorner with one Li(2)F4 tetrahedra, and a cornercorner with one Li(12)F4 trigonal pyramid. In the fifth V site, V(5) is bonded to one F(19), one F(21), one F(25), one F(26), one F(31), and one F(33) atom to form VF6 octahedra that share a cornercorner with one Li(7)F6 octahedra, a cornercorner with one Li(5)F5 square pyramid, a cornercorner with one Li(6)F5 square pyramid, a cornercorner with one Li(1)F4 tetrahedra, a cornercorner with one Li(10)F4 tetrahedra, a cornercorner with one Li(12)F4 trigonal pyramid, and an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth V site, V(6) is bonded to one F(22), one F(24), one F(28), one F(29), one F(32), and one F(34) atom to form VF6 octahedra that share a cornercorner with one Li(6)F5 square pyramid, a cornercorner with one Li(10)F4 tetrahedra, a cornercorner with one Li(2)F4 tetrahedra, a cornercorner with one Li(12)F4 trigonal pyramid, and an edgeedge with one Li(9)F6 octahedra. There are thirty-six inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Li(7) and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(11) and one V(3) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(3), one Li(9), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(12), and one V(4) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Li(4), and one V(2) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(11), one Li(2), one Li(3), and one V(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(3), one Li(6), and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(10), one Li(2), and one V(2) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Li(5) and one V(2) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Li(12), one Li(5), and one V(3) atom. In the eleventh F site, F(11) is bonded in a T-shaped geometry to one Li(4), one Li(8), and one V(4) atom. In the twelfth F site, F(12) is bonded in a bent 120 degrees geometry to one Li(3) and one V(4) atom. In the thirteenth F site, F(13) is bonded in a distorted T-shaped geometry to one Li(3), one Li(6), and one V(2) atom. In the fourteenth F site, F(14) is bonded in a distorted T-shaped geometry to one Li(5), one Li(8), and one V(3) atom. In the fifteenth F site, F(15) is bonded in a trigonal planar geometry to one Li(4), one Li(7), and one V(2) atom. In the sixteenth F site, F(16) is bonded in a 3-coordinate geometry to one Li(4), one Li(5), and one V(4) atom. In the seventeenth F site, F(17) is bonded in a trigonal planar geometry to one Li(2), one Li(6), and one V(1) atom. In the eighteenth F site, F(18) is bonded in a single-bond geometry to one V(4) atom. In the nineteenth F site, F(19) is bonded in a bent 150 degrees geometry to one Li(6) and one V(5) atom. In the twentieth F site, F(20) is bonded in a trigonal non-coplanar geometry to one Li(10), one Li(7), and one V(1) atom. In the twenty-first F site, F(21) is bonded in a distorted T-shaped geometry to one Li(5), one Li(8), and one V(5) atom. In the twenty-second F site, F(22) is bonded in a water-like geometry to one Li(8) and one V(6) atom. In the twenty-third F site, F(23) is bonded in a bent 120 degrees geometry to one Li(4) and one V(3) atom. In the twenty-fourth F site, F(24) is bonded in a distorted trigonal planar geometry to one Li(6), one Li(9), and one V(6) atom. In the twenty-fifth F site, F(25) is bonded in a trigonal planar geometry to one Li(7), one Li(9), and one V(5) atom. In the twenty-sixth F site, F(26) is bonded in a T-shaped geometry to one Li(4), one Li(8), and one V(5) atom. In the twenty-seventh F site, F(27) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(7), and one V(3) atom. In the twenty-eighth F site, F(28) is bonded in a bent 120 degrees geometry to one Li(11) and one V(6) atom. In the twenty-ninth F site, F(29) is bonded in a distorted trigonal planar geometry to one Li(10), one Li(2), and one V(6) atom. In the thirtieth F site, F(30) is bonded in a trigonal planar geometry to one Li(11), one Li(9), and one V(1) atom. In the thirty-first F site, F(31) is bonded in a distorted trigonal planar geometry to one Li(10), one Li(9), and one V(5) atom. In the thirty-second F site, F(32) is bonded in a distorted trigonal planar geometry to one Li(12), one Li(8), and one V(6) atom. In the thirty-third F site, F(33) is bonded in a distorted T-shaped geometry to one Li(1), one Li(12), and one V(5) atom. In the thirty-fourth F site, F(34) is bonded in a distorted rectangular see-saw-like geometry to one Li(11), one Li(3), one Li(9), and one V(6) atom. In the thirty-fifth F site, F(35) is bonded in a water-like geometry to one Li(7) and one V(3) atom. In the thirty-sixth F site, F(36) is bonded in a single-bond geometry to one V(1) atom.

Li2VF6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(27), one F(33), one F(4), and one F(5) atom to form LiF4 tetrahedra that share a cornercorner with one Li(7)F6 octahedra, a cornercorner with one V(2)F6 octahedra, a cornercorner with one V(3)F6 octahedra, a cornercorner with one V(4)F6 octahedra, a cornercorner with one V(5)F6 octahedra, and an edgeedge with one Li(12)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 45-63°. The Li(1)-F(27) bond length is 1.87 Å. The Li(1)-F(33) bond length is 1.99 Å. The Li(1)-F(4) bond length is 1.99 Å. The Li(1)-F(5) bond length is 1.89 Å. In the second Li site, Li(2) is bonded to one F(17), one F(29), one F(6), and one F(8) atom to form LiF4 tetrahedra that share a cornercorner with one V(1)F6 octahedra, a cornercorner with one V(2)F6 octahedra, a cornercorner with one V(4)F6 octahedra, a cornercorner with one V(6)F6 octahedra, a cornercorner with one Li(6)F5 square pyramid, and an edgeedge with one Li(10)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. The Li(2)-F(17) bond length is 1.87 Å. The Li(2)-F(29) bond length is 1.96 Å. The Li(2)-F(6) bond length is 1.90 Å. The Li(2)-F(8) bond length is 1.94 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one F(12), one F(13), one F(3), one F(34), one F(6), and one F(7) atom. The Li(3)-F(12) bond length is 1.96 Å. The Li(3)-F(13) bond length is 2.34 Å. The Li(3)-F(3) bond length is 2.05 Å. The Li(3)-F(34) bond length is 1.95 Å. The Li(3)-F(6) bond length is 2.51 Å. The Li(3)-F(7) bond length is 1.92 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one F(11), one F(15), one F(16), one F(23), one F(26), and one F(5) atom. The Li(4)-F(11) bond length is 2.03 Å. The Li(4)-F(15) bond length is 2.02 Å. The Li(4)-F(16) bond length is 2.38 Å. The Li(4)-F(23) bond length is 1.91 Å. The Li(4)-F(26) bond length is 2.05 Å. The Li(4)-F(5) bond length is 2.43 Å. In the fifth Li site, Li(5) is bonded to one F(10), one F(14), one F(16), one F(21), and one F(9) atom to form distorted LiF5 square pyramids that share a cornercorner with one V(2)F6 octahedra, a cornercorner with one V(4)F6 octahedra, a cornercorner with one V(5)F6 octahedra, a cornercorner with one Li(12)F4 trigonal pyramid, and an edgeedge with one V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. The Li(5)-F(10) bond length is 2.10 Å. The Li(5)-F(14) bond length is 2.13 Å. The Li(5)-F(16) bond length is 2.00 Å. The Li(5)-F(21) bond length is 2.01 Å. The Li(5)-F(9) bond length is 1.99 Å. In the sixth Li site, Li(6) is bonded to one F(13), one F(17), one F(19), one F(24), and one F(7) atom to form distorted LiF5 square pyramids that share a cornercorner with one Li(9)F6 octahedra, a cornercorner with one V(2)F6 octahedra, a cornercorner with one V(5)F6 octahedra, a cornercorner with one V(6)F6 octahedra, a cornercorner with one Li(2)F4 tetrahedra, and an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-62°. The Li(6)-F(13) bond length is 2.01 Å. The Li(6)-F(17) bond length is 2.10 Å. The Li(6)-F(19) bond length is 1.98 Å. The Li(6)-F(24) bond length is 1.97 Å. The Li(6)-F(7) bond length is 2.15 Å. In the seventh Li site, Li(7) is bonded to one F(1), one F(15), one F(20), one F(25), one F(27), and one F(35) atom to form distorted LiF6 octahedra that share a cornercorner with one Li(9)F6 octahedra, a cornercorner with one V(2)F6 octahedra, a cornercorner with one V(5)F6 octahedra, a cornercorner with one Li(1)F4 tetrahedra, a cornercorner with one Li(10)F4 tetrahedra, an edgeedge with one V(1)F6 octahedra, and an edgeedge with one V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. The Li(7)-F(1) bond length is 2.14 Å. The Li(7)-F(15) bond length is 2.06 Å. The Li(7)-F(20) bond length is 2.06 Å. The Li(7)-F(25) bond length is 2.04 Å. The Li(7)-F(27) bond length is 2.06 Å. The Li(7)-F(35) bond length is 2.16 Å. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one F(11), one F(14), one F(21), one F(22), one F(26), and one F(32) atom. The Li(8)-F(11) bond length is 1.93 Å. The Li(8)-F(14) bond length is 1.94 Å. The Li(8)-F(21) bond length is 2.38 Å. The Li(8)-F(22) bond length is 2.01 Å. The Li(8)-F(26) bond length is 2.04 Å. The Li(8)-F(32) bond length is 2.35 Å. In the ninth Li site, Li(9) is bonded to one F(24), one F(25), one F(3), one F(30), one F(31), and one F(34) atom to form distorted LiF6 octahedra that share a cornercorner with one Li(7)F6 octahedra, a cornercorner with one V(1)F6 octahedra, a cornercorner with one V(2)F6 octahedra, a cornercorner with one Li(6)F5 square pyramid, a cornercorner with one Li(10)F4 tetrahedra, an edgeedge with one V(5)F6 octahedra, and an edgeedge with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 20-62°. The Li(9)-F(24) bond length is 2.35 Å. The Li(9)-F(25) bond length is 1.98 Å. The Li(9)-F(3) bond length is 2.04 Å. The Li(9)-F(30) bond length is 1.98 Å. The Li(9)-F(31) bond length is 2.37 Å. The Li(9)-F(34) bond length is 2.08 Å. In the tenth Li site, Li(10) is bonded to one F(20), one F(29), one F(31), and one F(8) atom to form distorted LiF4 tetrahedra that share a cornercorner with one Li(7)F6 octahedra, a cornercorner with one Li(9)F6 octahedra, a cornercorner with one V(1)F6 octahedra, a cornercorner with one V(2)F6 octahedra, a cornercorner with one V(5)F6 octahedra, a cornercorner with one V(6)F6 octahedra, and an edgeedge with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-65°. The Li(10)-F(20) bond length is 1.86 Å. The Li(10)-F(29) bond length is 2.00 Å. The Li(10)-F(31) bond length is 1.89 Å. The Li(10)-F(8) bond length is 1.99 Å. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one F(2), one F(28), one F(30), one F(34), and one F(6) atom. The Li(11)-F(2) bond length is 1.89 Å. The Li(11)-F(28) bond length is 1.96 Å. The Li(11)-F(30) bond length is 1.93 Å. The Li(11)-F(34) bond length is 2.45 Å. The Li(11)-F(6) bond length is 2.01 Å. In the twelfth Li site, Li(12) is bonded to one F(10), one F(32), one F(33), and one F(4) atom to form distorted LiF4 trigonal pyramids that share a cornercorner with one V(3)F6 octahedra, a cornercorner with one V(4)F6 octahedra, a cornercorner with one V(5)F6 octahedra, a cornercorner with one V(6)F6 octahedra, a cornercorner with one Li(5)F5 square pyramid, and an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-55°. The Li(12)-F(10) bond length is 1.87 Å. The Li(12)-F(32) bond length is 1.87 Å. The Li(12)-F(33) bond length is 2.02 Å. The Li(12)-F(4) bond length is 1.98 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(17), one F(20), one F(30), one F(36), and one F(7) atom to form VF6 octahedra that share a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Li(10)F4 tetrahedra, a cornercorner with one Li(2)F4 tetrahedra, an edgeedge with one Li(7)F6 octahedra, and an edgeedge with one Li(6)F5 square pyramid. The corner-sharing octahedral tilt angles are 54°. The V(1)-F(1) bond length is 1.83 Å. The V(1)-F(17) bond length is 1.92 Å. The V(1)-F(20) bond length is 1.94 Å. The V(1)-F(30) bond length is 1.96 Å. The V(1)-F(36) bond length is 1.78 Å. The V(1)-F(7) bond length is 1.91 Å. In the second V site, V(2) is bonded to one F(13), one F(15), one F(3), one F(5), one F(8), and one F(9) atom to form VF6 octahedra that share a cornercorner with one Li(7)F6 octahedra, a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Li(5)F5 square pyramid, a cornercorner with one Li(6)F5 square pyramid, a cornercorner with one Li(1)F4 tetrahedra, a cornercorner with one Li(10)F4 tetrahedra, and a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-47°. The V(2)-F(13) bond length is 1.89 Å. The V(2)-F(15) bond length is 1.92 Å. The V(2)-F(3) bond length is 1.90 Å. The V(2)-F(5) bond length is 1.90 Å. The V(2)-F(8) bond length is 1.90 Å. The V(2)-F(9) bond length is 1.81 Å. In the third V site, V(3) is bonded to one F(10), one F(14), one F(2), one F(23), one F(27), and one F(35) atom to form VF6 octahedra that share a cornercorner with one Li(1)F4 tetrahedra, a cornercorner with one Li(12)F4 trigonal pyramid, an edgeedge with one Li(7)F6 octahedra, and an edgeedge with one Li(5)F5 square pyramid. The V(3)-F(10) bond length is 1.91 Å. The V(3)-F(14) bond length is 1.92 Å. The V(3)-F(2) bond length is 1.84 Å. The V(3)-F(23) bond length is 1.88 Å. The V(3)-F(27) bond length is 1.94 Å. The V(3)-F(35) bond length is 1.82 Å. In the fourth V site, V(4) is bonded to one F(11), one F(12), one F(16), one F(18), one F(4), and one F(6) atom to form VF6 octahedra that share a cornercorner with one Li(5)F5 square pyramid, a cornercorner with one Li(1)F4 tetrahedra, a cornercorner with one Li(2)F4 tetrahedra, and a cornercorner with one Li(12)F4 trigonal pyramid. The V(4)-F(11) bond length is 1.92 Å. The V(4)-F(12) bond length is 1.88 Å. The V(4)-F(16) bond length is 1.88 Å. The V(4)-F(18) bond length is 1.76 Å. The V(4)-F(4) bond length is 1.95 Å. The V(4)-F(6) bond length is 1.98 Å. In the fifth V site, V(5) is bonded to one F(19), one F(21), one F(25), one F(26), one F(31), and one F(33) atom to form VF6 octahedra that share a cornercorner with one Li(7)F6 octahedra, a cornercorner with one Li(5)F5 square pyramid, a cornercorner with one Li(6)F5 square pyramid, a cornercorner with one Li(1)F4 tetrahedra, a cornercorner with one Li(10)F4 tetrahedra, a cornercorner with one Li(12)F4 trigonal pyramid, and an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles are 46°. The V(5)-F(19) bond length is 1.81 Å. The V(5)-F(21) bond length is 1.88 Å. The V(5)-F(25) bond length is 1.92 Å. The V(5)-F(26) bond length is 1.90 Å. The V(5)-F(31) bond length is 1.91 Å. The V(5)-F(33) bond length is 1.89 Å. In the sixth V site, V(6) is bonded to one F(22), one F(24), one F(28), one F(29), one F(32), and one F(34) atom to form VF6 octahedra that share a cornercorner with one Li(6)F5 square pyramid, a cornercorner with one Li(10)F4 tetrahedra, a cornercorner with one Li(2)F4 tetrahedra, a cornercorner with one Li(12)F4 trigonal pyramid, and an edgeedge with one Li(9)F6 octahedra. The V(6)-F(22) bond length is 1.86 Å. The V(6)-F(24) bond length is 1.89 Å. The V(6)-F(28) bond length is 1.81 Å. The V(6)-F(29) bond length is 1.89 Å. The V(6)-F(32) bond length is 1.90 Å. The V(6)-F(34) bond length is 1.96 Å. There are thirty-six inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Li(7) and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(11) and one V(3) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(3), one Li(9), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(12), and one V(4) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Li(4), and one V(2) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(11), one Li(2), one Li(3), and one V(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(3), one Li(6), and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(10), one Li(2), and one V(2) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Li(5) and one V(2) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Li(12), one Li(5), and one V(3) atom. In the eleventh F site, F(11) is bonded in a T-shaped geometry to one Li(4), one Li(8), and one V(4) atom. In the twelfth F site, F(12) is bonded in a bent 120 degrees geometry to one Li(3) and one V(4) atom. In the thirteenth F site, F(13) is bonded in a distorted T-shaped geometry to one Li(3), one Li(6), and one V(2) atom. In the fourteenth F site, F(14) is bonded in a distorted T-shaped geometry to one Li(5), one Li(8), and one V(3) atom. In the fifteenth F site, F(15) is bonded in a trigonal planar geometry to one Li(4), one Li(7), and one V(2) atom. In the sixteenth F site, F(16) is bonded in a 3-coordinate geometry to one Li(4), one Li(5), and one V(4) atom. In the seventeenth F site, F(17) is bonded in a trigonal planar geometry to one Li(2), one Li(6), and one V(1) atom. In the eighteenth F site, F(18) is bonded in a single-bond geometry to one V(4) atom. In the nineteenth F site, F(19) is bonded in a bent 150 degrees geometry to one Li(6) and one V(5) atom. In the twentieth F site, F(20) is bonded in a trigonal non-coplanar geometry to one Li(10), one Li(7), and one V(1) atom. In the twenty-first F site, F(21) is bonded in a distorted T-shaped geometry to one Li(5), one Li(8), and one V(5) atom. In the twenty-second F site, F(22) is bonded in a water-like geometry to one Li(8) and one V(6) atom. In the twenty-third F site, F(23) is bonded in a bent 120 degrees geometry to one Li(4) and one V(3) atom. In the twenty-fourth F site, F(24) is bonded in a distorted trigonal planar geometry to one Li(6), one Li(9), and one V(6) atom. In the twenty-fifth F site, F(25) is bonded in a trigonal planar geometry to one Li(7), one Li(9), and one V(5) atom. In the twenty-sixth F site, F(26) is bonded in a T-shaped geometry to one Li(4), one Li(8), and one V(5) atom. In the twenty-seventh F site, F(27) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(7), and one V(3) atom. In the twenty-eighth F site, F(28) is bonded in a bent 120 degrees geometry to one Li(11) and one V(6) atom. In the twenty-ninth F site, F(29) is bonded in a distorted trigonal planar geometry to one Li(10), one Li(2), and one V(6) atom. In the thirtieth F site, F(30) is bonded in a trigonal planar geometry to one Li(11), one Li(9), and one V(1) atom. In the thirty-first F site, F(31) is bonded in a distorted trigonal planar geometry to one Li(10), one Li(9), and one V(5) atom. In the thirty-second F site, F(32) is bonded in a distorted trigonal planar geometry to one Li(12), one Li(8), and one V(6) atom. In the thirty-third F site, F(33) is bonded in a distorted T-shaped geometry to one Li(1), one Li(12), and one V(5) atom. In the thirty-fourth F site, F(34) is bonded in a distorted rectangular see-saw-like geometry to one Li(11), one Li(3), one Li(9), and one V(6) atom. In the thirty-fifth F site, F(35) is bonded in a water-like geometry to one Li(7) and one V(3) atom. In the thirty-sixth F site, F(36) is bonded in a single-bond geometry to one V(1) atom.

[CIF] data_Li2VF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.691 _cell_length_b 8.721 _cell_length_c 10.254 _cell_angle_alpha 83.862 _cell_angle_beta 96.265 _cell_angle_gamma 119.583 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2VF6 _chemical_formula_sum 'Li12 V6 F36' _cell_volume 670.561 _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 Li Li0 1 0.064 0.667 0.930 1.0 Li Li1 1 0.341 0.941 0.432 1.0 Li Li2 1 0.117 0.448 0.456 1.0 Li Li3 1 0.553 0.869 0.958 1.0 Li Li4 1 0.335 0.371 0.975 1.0 Li Li5 1 0.375 0.336 0.525 1.0 Li Li6 1 0.807 0.805 0.748 1.0 Li Li7 1 0.454 0.116 0.046 1.0 Li Li8 1 0.865 0.549 0.547 1.0 Li Li9 1 0.670 0.062 0.574 1.0 Li Li10 1 0.991 0.716 0.274 1.0 Li Li11 1 0.939 0.332 0.077 1.0 V V12 1 0.004 0.001 0.496 1.0 V V13 1 0.333 0.660 0.704 1.0 V V14 1 0.999 0.003 0.999 1.0 V V15 1 0.340 0.665 0.207 1.0 V V16 1 0.661 0.333 0.797 1.0 V V17 1 0.659 0.333 0.293 1.0 F F18 1 0.054 0.918 0.658 1.0 F F19 1 0.060 0.917 0.156 1.0 F F20 1 0.113 0.586 0.604 1.0 F F21 1 0.110 0.582 0.110 1.0 F F22 1 0.267 0.752 0.834 1.0 F F23 1 0.232 0.741 0.328 1.0 F F24 1 0.098 0.236 0.549 1.0 F F25 1 0.421 0.879 0.602 1.0 F F26 1 0.261 0.456 0.806 1.0 F F27 1 0.083 0.238 0.049 1.0 F F28 1 0.414 0.881 0.099 1.0 F F29 1 0.242 0.448 0.307 1.0 F F30 1 0.392 0.561 0.576 1.0 F F31 1 0.239 0.098 0.954 1.0 F F32 1 0.563 0.761 0.796 1.0 F F33 1 0.409 0.586 0.073 1.0 F F34 1 0.241 0.084 0.450 1.0 F F35 1 0.541 0.753 0.304 1.0 F F36 1 0.457 0.261 0.694 1.0 F F37 1 0.779 0.925 0.570 1.0 F F38 1 0.562 0.393 0.924 1.0 F F39 1 0.444 0.244 0.193 1.0 F F40 1 0.774 0.930 0.055 1.0 F F41 1 0.588 0.411 0.428 1.0 F F42 1 0.760 0.562 0.705 1.0 F F43 1 0.587 0.113 0.894 1.0 F F44 1 0.927 0.779 0.927 1.0 F F45 1 0.753 0.548 0.205 1.0 F F46 1 0.585 0.118 0.396 1.0 F F47 1 0.938 0.771 0.435 1.0 F F48 1 0.754 0.270 0.664 1.0 F F49 1 0.731 0.245 0.164 1.0 F F50 1 0.880 0.420 0.898 1.0 F F51 1 0.889 0.427 0.393 1.0 F F52 1 0.928 0.057 0.836 1.0 F F53 1 0.923 0.061 0.343 1.0 [/CIF]

Li4V5Mn3O16

P1

triclinic

Li4V5Mn3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and corners with three equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share a cornercorner with one V(4)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with three equivalent V(5)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, and an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one V(4)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(5)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the second V site, V(2) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the third V site, V(3) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(5)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the fourth V site, V(4) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the fifth V site, V(5) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, 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 Mn(2)O6 octahedra, and an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent V(5)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-55°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form distorted MnO6 octahedra that share corners with two equivalent V(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the third Mn site, Mn(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share corners with two equivalent V(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(2), one V(4), and one Mn(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one Mn(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one V(1), one V(3), and one Mn(1) atom to form corner-sharing OLiMnV2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one V(4), one Mn(2), and one Mn(3) atom to form corner-sharing OLiMn2V tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(2), one V(4), and one Mn(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one V(1), one V(2), and one Mn(1) atom to form distorted OLiMnV2 tetrahedra that share a cornercorner with one O(8)LiMnV2 tetrahedra, corners with two equivalent O(4)LiMnV2 tetrahedra, a cornercorner with one O(13)LiMn2V trigonal pyramid, and an edgeedge with one O(8)LiMnV2 tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one V(2), one V(3), and one Mn(1) atom to form distorted OLiMnV2 tetrahedra that share a cornercorner with one O(7)LiMnV2 tetrahedra, corners with two equivalent O(4)LiMnV2 tetrahedra, a cornercorner with one O(13)LiMn2V trigonal pyramid, and an edgeedge with one O(7)LiMnV2 tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(3), and one V(5) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(2), one Mn(2), and one Mn(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(4), one V(5), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(4), one V(5), and one Mn(3) atom. In the thirteenth O site, O(13) is bonded to one Li(4), one V(4), one Mn(2), and one Mn(3) atom to form distorted OLiMn2V trigonal pyramids that share a cornercorner with one O(7)LiMnV2 tetrahedra, a cornercorner with one O(8)LiMnV2 tetrahedra, corners with three equivalent O(5)LiMn2V tetrahedra, and an edgeedge with one O(15)LiMn2V tetrahedra. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(5), and one Mn(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one V(5), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing OLiMn2V tetrahedra. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(3), one V(5), and one Mn(1) atom.

Li4V5Mn3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and corners with three equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. The Li(1)-O(11) bond length is 1.95 Å. The Li(1)-O(12) bond length is 2.00 Å. The Li(1)-O(15) bond length is 1.98 Å. The Li(1)-O(3) bond length is 1.99 Å. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share a cornercorner with one V(4)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with three equivalent V(5)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. The Li(2)-O(14) bond length is 1.97 Å. The Li(2)-O(16) bond length is 2.00 Å. The Li(2)-O(5) bond length is 1.80 Å. The Li(2)-O(9) bond length is 1.99 Å. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, and an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. The Li(3)-O(1) bond length is 1.99 Å. The Li(3)-O(10) bond length is 1.96 Å. The Li(3)-O(4) bond length is 1.80 Å. The Li(3)-O(6) bond length is 2.01 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one V(4)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. The Li(4)-O(13) bond length is 2.02 Å. The Li(4)-O(2) bond length is 2.04 Å. The Li(4)-O(7) bond length is 1.99 Å. The Li(4)-O(8) bond length is 1.96 Å. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(5)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-51°. The V(1)-O(14) bond length is 2.10 Å. The V(1)-O(2) bond length is 1.96 Å. The V(1)-O(3) bond length is 1.89 Å. The V(1)-O(4) bond length is 1.91 Å. The V(1)-O(7) bond length is 1.97 Å. The V(1)-O(9) bond length is 2.09 Å. In the second V site, V(2) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. The V(2)-O(1) bond length is 1.89 Å. The V(2)-O(10) bond length is 2.00 Å. The V(2)-O(2) bond length is 2.08 Å. The V(2)-O(6) bond length is 2.05 Å. The V(2)-O(7) bond length is 2.10 Å. The V(2)-O(8) bond length is 1.91 Å. In the third V site, V(3) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(5)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. The V(3)-O(16) bond length is 2.04 Å. The V(3)-O(2) bond length is 2.05 Å. The V(3)-O(3) bond length is 2.05 Å. The V(3)-O(4) bond length is 2.02 Å. The V(3)-O(8) bond length is 2.02 Å. The V(3)-O(9) bond length is 1.99 Å. In the fourth V site, V(4) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. The V(4)-O(1) bond length is 2.02 Å. The V(4)-O(11) bond length is 2.03 Å. The V(4)-O(12) bond length is 1.88 Å. The V(4)-O(13) bond length is 2.00 Å. The V(4)-O(5) bond length is 1.98 Å. The V(4)-O(6) bond length is 1.90 Å. In the fifth V site, V(5) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, 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 Mn(2)O6 octahedra, and an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. The V(5)-O(11) bond length is 1.90 Å. The V(5)-O(12) bond length is 2.05 Å. The V(5)-O(14) bond length is 2.02 Å. The V(5)-O(15) bond length is 2.12 Å. The V(5)-O(16) bond length is 1.89 Å. The V(5)-O(9) bond length is 2.05 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent V(5)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-55°. The Mn(1)-O(14) bond length is 1.98 Å. The Mn(1)-O(16) bond length is 2.25 Å. The Mn(1)-O(3) bond length is 1.98 Å. The Mn(1)-O(4) bond length is 1.95 Å. The Mn(1)-O(7) bond length is 2.01 Å. The Mn(1)-O(8) bond length is 2.18 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form distorted MnO6 octahedra that share corners with two equivalent V(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. The Mn(2)-O(1) bond length is 2.33 Å. The Mn(2)-O(10) bond length is 1.97 Å. The Mn(2)-O(11) bond length is 2.22 Å. The Mn(2)-O(13) bond length is 1.95 Å. The Mn(2)-O(15) bond length is 1.96 Å. The Mn(2)-O(5) bond length is 1.95 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share corners with two equivalent V(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. The Mn(3)-O(10) bond length is 2.04 Å. The Mn(3)-O(12) bond length is 2.21 Å. The Mn(3)-O(13) bond length is 1.92 Å. The Mn(3)-O(15) bond length is 2.00 Å. The Mn(3)-O(5) bond length is 1.92 Å. The Mn(3)-O(6) bond length is 2.23 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(2), one V(4), and one Mn(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one Mn(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one V(1), one V(3), and one Mn(1) atom to form corner-sharing OLiMnV2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one V(4), one Mn(2), and one Mn(3) atom to form corner-sharing OLiMn2V tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(2), one V(4), and one Mn(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one V(1), one V(2), and one Mn(1) atom to form distorted OLiMnV2 tetrahedra that share a cornercorner with one O(8)LiMnV2 tetrahedra, corners with two equivalent O(4)LiMnV2 tetrahedra, a cornercorner with one O(13)LiMn2V trigonal pyramid, and an edgeedge with one O(8)LiMnV2 tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one V(2), one V(3), and one Mn(1) atom to form distorted OLiMnV2 tetrahedra that share a cornercorner with one O(7)LiMnV2 tetrahedra, corners with two equivalent O(4)LiMnV2 tetrahedra, a cornercorner with one O(13)LiMn2V trigonal pyramid, and an edgeedge with one O(7)LiMnV2 tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(3), and one V(5) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(2), one Mn(2), and one Mn(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(4), one V(5), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(4), one V(5), and one Mn(3) atom. In the thirteenth O site, O(13) is bonded to one Li(4), one V(4), one Mn(2), and one Mn(3) atom to form distorted OLiMn2V trigonal pyramids that share a cornercorner with one O(7)LiMnV2 tetrahedra, a cornercorner with one O(8)LiMnV2 tetrahedra, corners with three equivalent O(5)LiMn2V tetrahedra, and an edgeedge with one O(15)LiMn2V tetrahedra. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(5), and one Mn(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one V(5), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing OLiMn2V tetrahedra. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(3), one V(5), and one Mn(1) atom.

[CIF] data_Li4Mn3V5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.843 _cell_length_b 5.897 _cell_length_c 9.558 _cell_angle_alpha 91.587 _cell_angle_beta 90.499 _cell_angle_gamma 117.758 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn3V5O16 _chemical_formula_sum 'Li4 Mn3 V5 O16' _cell_volume 291.197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.339 0.683 0.104 1.0 Li Li1 1 0.999 0.004 0.007 1.0 Li Li2 1 0.004 0.993 0.506 1.0 Li Li3 1 0.669 0.333 0.601 1.0 Mn Mn4 1 0.171 0.337 0.788 1.0 Mn Mn5 1 0.342 0.174 0.286 1.0 Mn Mn6 1 0.832 0.168 0.288 1.0 V V7 1 0.172 0.828 0.783 1.0 V V8 1 0.334 0.654 0.513 1.0 V V9 1 0.658 0.833 0.788 1.0 V V10 1 0.837 0.660 0.284 1.0 V V11 1 0.668 0.348 0.012 1.0 O O12 1 0.158 0.796 0.409 1.0 O O13 1 0.467 0.961 0.658 1.0 O O14 1 0.319 0.668 0.896 1.0 O O15 1 0.004 0.998 0.694 1.0 O O16 1 0.001 0.996 0.195 1.0 O O17 1 0.666 0.799 0.400 1.0 O O18 1 0.040 0.518 0.660 1.0 O O19 1 0.492 0.536 0.648 1.0 O O20 1 0.832 0.672 0.897 1.0 O O21 1 0.165 0.316 0.408 1.0 O O22 1 0.535 0.500 0.145 1.0 O O23 1 0.968 0.506 0.156 1.0 O O24 1 0.671 0.337 0.391 1.0 O O25 1 0.325 0.170 0.905 1.0 O O26 1 0.526 0.052 0.158 1.0 O O27 1 0.805 0.161 0.910 1.0 [/CIF]

K2PtCP4NSO11

P-1

triclinic

K2PtCP4NSO11 crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one N(1), one S(1), one O(10), one O(3), one O(5), one O(8), and one O(9) atom. In the second K site, K(2) is bonded in a 7-coordinate geometry to one N(1), one O(11), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. Pt(1) is bonded in a 4-coordinate geometry to one P(2), one P(3), one S(1), and one O(2) atom. C(1) is bonded in a distorted linear geometry to one N(1) and one S(1) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one Pt(1), one O(1), one O(4), and one O(5) atom. In the third P site, P(3) is bonded in a distorted trigonal non-coplanar geometry to one Pt(1), one O(6), one O(7), and one O(8) atom. In the fourth P site, P(4) is bonded in a trigonal planar geometry to one O(10), one O(6), and one O(9) atom. N(1) is bonded in a distorted trigonal planar geometry to one K(1), one K(2), and one C(1) atom. S(1) is bonded in a distorted trigonal planar geometry to one K(1), one Pt(1), and one C(1) atom. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(2), one Pt(1), and one P(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one K(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one K(1), one K(2), one P(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one K(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one K(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one K(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one K(2) and one O(11) atom.

K2PtCP4NSO11 crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one N(1), one S(1), one O(10), one O(3), one O(5), one O(8), and one O(9) atom. The K(1)-N(1) bond length is 2.74 Å. The K(1)-S(1) bond length is 3.34 Å. The K(1)-O(10) bond length is 3.11 Å. The K(1)-O(3) bond length is 3.21 Å. The K(1)-O(5) bond length is 3.31 Å. The K(1)-O(8) bond length is 2.83 Å. The K(1)-O(9) bond length is 2.90 Å. In the second K site, K(2) is bonded in a 7-coordinate geometry to one N(1), one O(11), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. The K(2)-N(1) bond length is 2.84 Å. The K(2)-O(11) bond length is 3.09 Å. The K(2)-O(2) bond length is 3.05 Å. The K(2)-O(4) bond length is 2.62 Å. The K(2)-O(5) bond length is 2.98 Å. The K(2)-O(7) bond length is 2.72 Å. The K(2)-O(8) bond length is 2.75 Å. Pt(1) is bonded in a 4-coordinate geometry to one P(2), one P(3), one S(1), and one O(2) atom. The Pt(1)-P(2) bond length is 2.23 Å. The Pt(1)-P(3) bond length is 2.32 Å. The Pt(1)-S(1) bond length is 2.42 Å. The Pt(1)-O(2) bond length is 2.23 Å. C(1) is bonded in a distorted linear geometry to one N(1) and one S(1) atom. The C(1)-N(1) bond length is 1.18 Å. The C(1)-S(1) bond length is 1.65 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(5) atom. The P(1)-O(1) bond length is 1.63 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.48 Å. The P(1)-O(5) bond length is 1.68 Å. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one Pt(1), one O(1), one O(4), and one O(5) atom. The P(2)-O(1) bond length is 1.64 Å. The P(2)-O(4) bond length is 1.48 Å. The P(2)-O(5) bond length is 1.66 Å. In the third P site, P(3) is bonded in a distorted trigonal non-coplanar geometry to one Pt(1), one O(6), one O(7), and one O(8) atom. The P(3)-O(6) bond length is 1.74 Å. The P(3)-O(7) bond length is 1.49 Å. The P(3)-O(8) bond length is 1.50 Å. In the fourth P site, P(4) is bonded in a trigonal planar geometry to one O(10), one O(6), and one O(9) atom. The P(4)-O(10) bond length is 1.47 Å. The P(4)-O(6) bond length is 1.56 Å. The P(4)-O(9) bond length is 1.47 Å. N(1) is bonded in a distorted trigonal planar geometry to one K(1), one K(2), and one C(1) atom. S(1) is bonded in a distorted trigonal planar geometry to one K(1), one Pt(1), and one C(1) atom. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(2), one Pt(1), and one P(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one K(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one K(1), one K(2), one P(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one K(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one K(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one K(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one K(2) and one O(11) atom. The O(11)-O(11) bond length is 1.24 Å.

[CIF] data_K2P4PtCSNO11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.583 _cell_length_b 7.912 _cell_length_c 10.987 _cell_angle_alpha 109.312 _cell_angle_beta 120.613 _cell_angle_gamma 84.703 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2P4PtCSNO11 _chemical_formula_sum 'K4 P8 Pt2 C2 S2 N2 O22' _cell_volume 814.266 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.285 0.750 0.584 1.0 K K1 1 0.715 0.250 0.416 1.0 K K2 1 0.169 0.475 0.811 1.0 K K3 1 0.831 0.525 0.189 1.0 P P4 1 0.157 0.450 0.210 1.0 P P5 1 0.843 0.550 0.790 1.0 P P6 1 0.946 0.261 0.909 1.0 P P7 1 0.054 0.739 0.091 1.0 P P8 1 0.856 0.033 0.163 1.0 P P9 1 0.144 0.967 0.837 1.0 P P10 1 0.588 0.959 0.866 1.0 P P11 1 0.412 0.041 0.134 1.0 Pt Pt12 1 0.056 0.037 0.164 1.0 Pt Pt13 1 0.944 0.963 0.836 1.0 C C14 1 0.243 0.272 0.524 1.0 C C15 1 0.757 0.728 0.476 1.0 S S16 1 0.227 0.061 0.418 1.0 S S17 1 0.773 0.939 0.582 1.0 N N18 1 0.257 0.421 0.603 1.0 N N19 1 0.743 0.579 0.397 1.0 O O20 1 0.101 0.354 0.032 1.0 O O21 1 0.899 0.646 0.968 1.0 O O22 1 0.087 0.337 0.247 1.0 O O23 1 0.913 0.663 0.753 1.0 O O24 1 0.304 0.494 0.301 1.0 O O25 1 0.696 0.506 0.699 1.0 O O26 1 0.846 0.313 0.958 1.0 O O27 1 0.154 0.687 0.042 1.0 O O28 1 0.918 0.357 0.784 1.0 O O29 1 0.082 0.643 0.216 1.0 O O30 1 0.739 0.025 0.981 1.0 O O31 1 0.261 0.975 0.019 1.0 O O32 1 0.829 0.867 0.185 1.0 O O33 1 0.171 0.133 0.815 1.0 O O34 1 0.852 0.217 0.259 1.0 O O35 1 0.148 0.783 0.741 1.0 O O36 1 0.525 0.815 0.876 1.0 O O37 1 0.475 0.185 0.124 1.0 O O38 1 0.522 0.048 0.751 1.0 O O39 1 0.478 0.952 0.249 1.0 O O40 1 0.473 0.422 0.961 1.0 O O41 1 0.527 0.578 0.039 1.0 [/CIF]

Ca2FeReO6

P2_1/c

monoclinic

Ca2FeReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Re(1), and one Fe(1) atom to form distorted corner-sharing OCa2FeRe tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Fe(1) atom.

Ca2FeReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(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 (2.41 Å) Ca(1)-O(1) bond length. There are a spread of Ca(1)-O(2) bond distances ranging from 2.36-2.67 Å. There are a spread of Ca(1)-O(3) bond distances ranging from 2.36-2.69 Å. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Both Re(1)-O(1) bond lengths are 1.94 Å. Both Re(1)-O(2) bond lengths are 1.96 Å. Both Re(1)-O(3) bond lengths are 1.96 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Both Fe(1)-O(1) bond lengths are 2.01 Å. Both Fe(1)-O(2) bond lengths are 2.03 Å. Both Fe(1)-O(3) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Re(1), and one Fe(1) atom to form distorted corner-sharing OCa2FeRe tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Fe(1) atom.

[CIF] data_Ca2FeReO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.385 _cell_length_b 5.557 _cell_length_c 7.677 _cell_angle_alpha 89.998 _cell_angle_beta 89.842 _cell_angle_gamma 90.003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2FeReO6 _chemical_formula_sum 'Ca4 Fe2 Re2 O12' _cell_volume 229.729 _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 0.012 0.948 0.751 1.0 Ca Ca1 1 0.488 0.448 0.749 1.0 Ca Ca2 1 0.988 0.052 0.249 1.0 Ca Ca3 1 0.512 0.552 0.251 1.0 Fe Fe4 1 1.000 0.500 1.000 1.0 Fe Fe5 1 0.500 0.000 0.500 1.0 O O6 1 0.085 0.475 0.255 1.0 O O7 1 0.415 0.975 0.245 1.0 O O8 1 0.915 0.525 0.745 1.0 O O9 1 0.585 0.025 0.755 1.0 O O10 1 0.792 0.799 0.044 1.0 O O11 1 0.708 0.299 0.456 1.0 O O12 1 0.208 0.201 0.956 1.0 O O13 1 0.292 0.701 0.544 1.0 O O14 1 0.303 0.709 0.954 1.0 O O15 1 0.197 0.209 0.546 1.0 O O16 1 0.803 0.791 0.454 1.0 O O17 1 0.697 0.291 0.046 1.0 Re Re18 1 0.500 1.000 1.000 1.0 Re Re19 1 1.000 0.500 0.500 1.0 [/CIF]

Li2FeSi3O8

P1

triclinic

Li2FeSi3O8 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and a cornercorner with one Li(2)O4 trigonal pyramid. In the third Si site, Si(3) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(2), and one Si(3) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Li(1), one Si(1), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Si(2), and one Si(3) atom.

Li2FeSi3O8 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(4), and one O(7) atom. The Li(1)-O(2) bond length is 2.47 Å. The Li(1)-O(3) bond length is 1.93 Å. The Li(1)-O(4) bond length is 2.01 Å. The Li(1)-O(7) bond length is 2.13 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. The Li(2)-O(1) bond length is 2.02 Å. The Li(2)-O(3) bond length is 1.97 Å. The Li(2)-O(5) bond length is 2.01 Å. The Li(2)-O(8) bond length is 2.52 Å. Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. The Fe(1)-O(1) bond length is 2.03 Å. The Fe(1)-O(3) bond length is 2.10 Å. The Fe(1)-O(4) bond length is 2.02 Å. The Fe(1)-O(5) bond length is 1.98 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. The Si(1)-O(1) bond length is 1.61 Å. The Si(1)-O(3) bond length is 1.62 Å. The Si(1)-O(6) bond length is 1.67 Å. The Si(1)-O(7) bond length is 1.69 Å. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and a cornercorner with one Li(2)O4 trigonal pyramid. The Si(2)-O(2) bond length is 1.69 Å. The Si(2)-O(4) bond length is 1.60 Å. The Si(2)-O(6) bond length is 1.64 Å. The Si(2)-O(8) bond length is 1.67 Å. In the third Si site, Si(3) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. The Si(3)-O(2) bond length is 1.67 Å. The Si(3)-O(5) bond length is 1.60 Å. The Si(3)-O(7) bond length is 1.65 Å. The Si(3)-O(8) bond length is 1.67 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(2), and one Si(3) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Li(1), one Si(1), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Si(2), and one Si(3) atom.

[CIF] data_Li2FeSi3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.103 _cell_length_b 6.294 _cell_length_c 6.298 _cell_angle_alpha 76.452 _cell_angle_beta 72.660 _cell_angle_gamma 74.409 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2FeSi3O8 _chemical_formula_sum 'Li2 Fe1 Si3 O8' _cell_volume 183.355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.349 0.627 0.709 1.0 Li Li1 1 0.720 0.854 0.358 1.0 Li Li2 1 0.219 0.121 0.692 1.0 O O3 1 0.013 0.868 0.819 1.0 O O4 1 0.947 0.178 0.240 1.0 O O5 1 0.561 0.882 0.672 1.0 O O6 1 0.645 0.545 0.429 1.0 O O7 1 0.297 0.323 0.860 1.0 O O8 1 0.711 0.550 0.990 1.0 O O9 1 0.493 0.944 0.105 1.0 O O10 1 0.391 0.293 0.287 1.0 Si Si11 1 0.701 0.820 0.884 1.0 Si Si12 1 0.673 0.399 0.244 1.0 Si Si13 1 0.281 0.194 0.113 1.0 [/CIF]

NaCu3O4

P4_122

tetragonal

NaCu3O4 crystallizes in the tetragonal P4_122 space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Cu(3)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Cu(3)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(3)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the third Cu site, Cu(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(3)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Cu(3), two equivalent Cu(1), and two equivalent Cu(2) atoms to form distorted ONaCu5 octahedra that share corners with two equivalent O(1)NaCu5 octahedra, corners with four equivalent O(2)Na2Cu4 octahedra, edges with six equivalent O(2)Na2Cu4 octahedra, and edges with six equivalent O(1)NaCu5 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the second O site, O(2) is bonded to two equivalent Na(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form ONa2Cu4 octahedra that share corners with two equivalent O(2)Na2Cu4 octahedra, corners with four equivalent O(1)NaCu5 octahedra, edges with six equivalent O(2)Na2Cu4 octahedra, and edges with six equivalent O(1)NaCu5 octahedra. The corner-sharing octahedral tilt angles range from 6-14°.

NaCu3O4 crystallizes in the tetragonal P4_122 space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Cu(3)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. Both Na(1)-O(1) bond lengths are 2.35 Å. There are two shorter (2.35 Å) and two longer (2.41 Å) Na(1)-O(2) bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Cu(3)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(3)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. Both Cu(1)-O(2) bond lengths are 2.19 Å. There are two shorter (1.92 Å) and two longer (2.17 Å) Cu(1)-O(1) bond lengths. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. Both Cu(2)-O(2) bond lengths are 1.95 Å. There are two shorter (1.95 Å) and two longer (2.49 Å) Cu(2)-O(1) bond lengths. In the third Cu site, Cu(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(3)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. Both Cu(3)-O(1) bond lengths are 2.13 Å. There are two shorter (2.01 Å) and two longer (2.15 Å) Cu(3)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Cu(3), two equivalent Cu(1), and two equivalent Cu(2) atoms to form distorted ONaCu5 octahedra that share corners with two equivalent O(1)NaCu5 octahedra, corners with four equivalent O(2)Na2Cu4 octahedra, edges with six equivalent O(2)Na2Cu4 octahedra, and edges with six equivalent O(1)NaCu5 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the second O site, O(2) is bonded to two equivalent Na(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form ONa2Cu4 octahedra that share corners with two equivalent O(2)Na2Cu4 octahedra, corners with four equivalent O(1)NaCu5 octahedra, edges with six equivalent O(2)Na2Cu4 octahedra, and edges with six equivalent O(1)NaCu5 octahedra. The corner-sharing octahedral tilt angles range from 6-14°.

[CIF] data_NaCu3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.042 _cell_length_b 6.042 _cell_length_c 8.797 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCu3O4 _chemical_formula_sum 'Na4 Cu12 O16' _cell_volume 321.107 _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 0.249 0.500 0.750 1.0 Na Na1 1 0.500 0.249 0.000 1.0 Na Na2 1 0.500 0.751 0.500 1.0 Na Na3 1 0.751 0.500 0.250 1.0 Cu Cu4 1 0.000 0.246 0.000 1.0 Cu Cu5 1 0.000 0.751 0.000 1.0 Cu Cu6 1 0.000 0.249 0.500 1.0 Cu Cu7 1 0.000 0.754 0.500 1.0 Cu Cu8 1 0.248 0.500 0.250 1.0 Cu Cu9 1 0.246 0.000 0.750 1.0 Cu Cu10 1 0.249 0.000 0.250 1.0 Cu Cu11 1 0.500 0.248 0.500 1.0 Cu Cu12 1 0.500 0.752 0.000 1.0 Cu Cu13 1 0.751 0.000 0.750 1.0 Cu Cu14 1 0.754 0.000 0.250 1.0 Cu Cu15 1 0.752 0.500 0.750 1.0 O O16 1 0.974 0.229 0.782 1.0 O O17 1 0.974 0.771 0.718 1.0 O O18 1 0.229 0.525 0.023 1.0 O O19 1 0.229 0.475 0.477 1.0 O O20 1 0.229 0.974 0.968 1.0 O O21 1 0.229 0.026 0.532 1.0 O O22 1 0.525 0.229 0.727 1.0 O O23 1 0.525 0.771 0.773 1.0 O O24 1 0.475 0.229 0.273 1.0 O O25 1 0.475 0.771 0.227 1.0 O O26 1 0.771 0.026 0.468 1.0 O O27 1 0.771 0.974 0.032 1.0 O O28 1 0.771 0.525 0.977 1.0 O O29 1 0.771 0.475 0.523 1.0 O O30 1 0.026 0.229 0.218 1.0 O O31 1 0.026 0.771 0.282 1.0 [/CIF]

Fe23C6

Fm-3m

cubic

Fe23C6 crystallizes in the cubic Fm-3m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a cuboctahedral geometry to twelve equivalent Fe(4) atoms. In the second Fe site, Fe(2) is bonded in a distorted tetrahedral geometry to four equivalent Fe(3) atoms. In the third Fe site, Fe(3) is bonded in a trigonal non-coplanar geometry to one Fe(2) and three equivalent C(1) atoms. In the fourth Fe site, Fe(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and two equivalent C(1) atoms. C(1) is bonded in a 8-coordinate geometry to four equivalent Fe(3) and four equivalent Fe(4) atoms.

Fe23C6 crystallizes in the cubic Fm-3m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a cuboctahedral geometry to twelve equivalent Fe(4) atoms. All Fe(1)-Fe(4) bond lengths are 2.50 Å. In the second Fe site, Fe(2) is bonded in a distorted tetrahedral geometry to four equivalent Fe(3) atoms. All Fe(2)-Fe(3) bond lengths are 2.42 Å. In the third Fe site, Fe(3) is bonded in a trigonal non-coplanar geometry to one Fe(2) and three equivalent C(1) atoms. All Fe(3)-C(1) bond lengths are 2.05 Å. In the fourth Fe site, Fe(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and two equivalent C(1) atoms. Both Fe(4)-C(1) bond lengths are 2.10 Å. C(1) is bonded in a 8-coordinate geometry to four equivalent Fe(3) and four equivalent Fe(4) atoms.

[CIF] data_Fe23C6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.386 _cell_length_b 7.386 _cell_length_c 7.386 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe23C6 _chemical_formula_sum 'Fe23 C6' _cell_volume 284.925 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.000 0.000 0.000 1.0 Fe Fe1 1 0.750 0.750 0.750 1.0 Fe Fe2 1 0.250 0.250 0.250 1.0 Fe Fe3 1 0.616 0.616 0.151 1.0 Fe Fe4 1 0.616 0.151 0.616 1.0 Fe Fe5 1 0.151 0.616 0.616 1.0 Fe Fe6 1 0.616 0.616 0.616 1.0 Fe Fe7 1 0.384 0.384 0.849 1.0 Fe Fe8 1 0.384 0.849 0.384 1.0 Fe Fe9 1 0.849 0.384 0.384 1.0 Fe Fe10 1 0.384 0.384 0.384 1.0 Fe Fe11 1 0.000 0.000 0.338 1.0 Fe Fe12 1 0.662 0.000 0.338 1.0 Fe Fe13 1 0.000 0.662 0.338 1.0 Fe Fe14 1 0.662 0.338 0.000 1.0 Fe Fe15 1 0.000 0.338 0.000 1.0 Fe Fe16 1 0.000 0.338 0.662 1.0 Fe Fe17 1 0.338 0.662 0.000 1.0 Fe Fe18 1 0.338 0.000 0.662 1.0 Fe Fe19 1 0.338 0.000 0.000 1.0 Fe Fe20 1 0.000 0.000 0.662 1.0 Fe Fe21 1 0.000 0.662 0.000 1.0 Fe Fe22 1 0.662 0.000 0.000 1.0 C C23 1 0.277 0.277 0.723 1.0 C C24 1 0.723 0.277 0.723 1.0 C C25 1 0.277 0.723 0.723 1.0 C C26 1 0.723 0.723 0.277 1.0 C C27 1 0.277 0.723 0.277 1.0 C C28 1 0.723 0.277 0.277 1.0 [/CIF]

FeSe

P4/nmm

tetragonal

FeSe is Tetraauricupride structured and crystallizes in the tetragonal P4/nmm space group. Fe(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. Se(1) is bonded in a body-centered cubic geometry to eight equivalent Fe(1) atoms.

FeSe is Tetraauricupride structured and crystallizes in the tetragonal P4/nmm space group. Fe(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. There are four shorter (2.62 Å) and four longer (2.66 Å) Fe(1)-Se(1) bond lengths. Se(1) is bonded in a body-centered cubic geometry to eight equivalent Fe(1) atoms.

[CIF] data_FeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.022 _cell_length_b 3.067 _cell_length_c 3.067 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSe _chemical_formula_sum 'Fe1 Se1' _cell_volume 28.421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.500 0.500 0.500 1.0 Se Se1 1 0.000 0.000 0.000 1.0 [/CIF]

LiFeRh2

Fm-3m

cubic

LiFeRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. Fe(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Rh(1) atoms. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Fe(1) atoms.

LiFeRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Li(1)-Rh(1) bond lengths are 2.55 Å. Fe(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Rh(1) atoms. All Fe(1)-Rh(1) bond lengths are 2.55 Å. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Fe(1) atoms.

[CIF] data_LiFeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.163 _cell_length_b 4.162 _cell_length_c 4.161 _cell_angle_alpha 59.967 _cell_angle_beta 59.982 _cell_angle_gamma 59.976 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeRh2 _chemical_formula_sum 'Li1 Fe1 Rh2' _cell_volume 50.945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.750 0.750 0.750 1.0 Fe Fe1 1 0.250 0.250 0.250 1.0 Rh Rh2 1 1.000 0.000 0.000 1.0 Rh Rh3 1 0.500 0.500 0.500 1.0 [/CIF]

Mg2RhPd

Fm-3m

cubic

Mg2RhPd is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to four equivalent Rh(1) and four equivalent Pd(1) atoms. Rh(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. Pd(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.

Mg2RhPd is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to four equivalent Rh(1) and four equivalent Pd(1) atoms. All Mg(1)-Rh(1) bond lengths are 2.69 Å. All Mg(1)-Pd(1) bond lengths are 2.69 Å. Rh(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. Pd(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.

[CIF] data_Mg2PdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.397 _cell_length_b 4.397 _cell_length_c 4.397 _cell_angle_alpha 60.024 _cell_angle_beta 60.024 _cell_angle_gamma 60.024 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2PdRh _chemical_formula_sum 'Mg2 Pd1 Rh1' _cell_volume 60.151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.500 0.500 1.0 Mg Mg1 1 1.000 1.000 1.000 1.0 Pd Pd2 1 0.250 0.250 0.250 1.0 Rh Rh3 1 0.750 0.750 0.750 1.0 [/CIF]

Ti2N2S

P-3m1

trigonal

Ti2N2S crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded in a 4-coordinate geometry to four equivalent N(1) and three equivalent S(1) atoms. N(1) is bonded to four equivalent Ti(1) atoms to form NTi4 tetrahedra that share corners with six equivalent S(1)Ti6 octahedra, corners with six equivalent N(1)Ti4 tetrahedra, edges with three equivalent S(1)Ti6 octahedra, and edges with three equivalent N(1)Ti4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-47°. S(1) is bonded to six equivalent Ti(1) atoms to form distorted STi6 octahedra that share corners with twelve equivalent N(1)Ti4 tetrahedra, edges with six equivalent S(1)Ti6 octahedra, and edges with six equivalent N(1)Ti4 tetrahedra.

Ti2N2S crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded in a 4-coordinate geometry to four equivalent N(1) and three equivalent S(1) atoms. There are three shorter (2.00 Å) and one longer (2.06 Å) Ti(1)-N(1) bond length. All Ti(1)-S(1) bond lengths are 2.70 Å. N(1) is bonded to four equivalent Ti(1) atoms to form NTi4 tetrahedra that share corners with six equivalent S(1)Ti6 octahedra, corners with six equivalent N(1)Ti4 tetrahedra, edges with three equivalent S(1)Ti6 octahedra, and edges with three equivalent N(1)Ti4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-47°. S(1) is bonded to six equivalent Ti(1) atoms to form distorted STi6 octahedra that share corners with twelve equivalent N(1)Ti4 tetrahedra, edges with six equivalent S(1)Ti6 octahedra, and edges with six equivalent N(1)Ti4 tetrahedra.

[CIF] data_Ti2SN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.396 _cell_length_b 3.396 _cell_length_c 6.149 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SN2 _chemical_formula_sum 'Ti2 S1 N2' _cell_volume 61.405 _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 0.667 0.333 0.699 1.0 Ti Ti1 1 0.333 0.667 0.301 1.0 S S2 1 0.000 0.000 0.000 1.0 N N3 1 0.667 0.333 0.364 1.0 N N4 1 0.333 0.667 0.636 1.0 [/CIF]

Rb3Mn2Cl7

I4/mmm

tetragonal

Rb3Mn2Cl7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to four equivalent Cl(1) and five equivalent Cl(2) atoms. In the second Rb site, Rb(2) is bonded to four equivalent Cl(3) and eight equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with four equivalent Rb(2)Cl12 cuboctahedra, faces with four equivalent Rb(2)Cl12 cuboctahedra, and faces with eight equivalent Mn(1)Cl6 octahedra. Mn(1) is bonded to one Cl(2), one Cl(3), and four equivalent Cl(1) atoms to form MnCl6 octahedra that share corners with five equivalent Mn(1)Cl6 octahedra and faces with four equivalent Rb(2)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Rb(1), two equivalent Rb(2), and two equivalent Mn(1) atoms to form distorted ClRb4Mn2 octahedra that share corners with four equivalent Cl(3)Rb4Mn2 octahedra, corners with six equivalent Cl(2)Rb5Mn octahedra, corners with eight equivalent Cl(1)Rb4Mn2 octahedra, edges with three equivalent Cl(1)Rb4Mn2 octahedra, faces with two equivalent Cl(3)Rb4Mn2 octahedra, faces with two equivalent Cl(2)Rb5Mn octahedra, and faces with four equivalent Cl(1)Rb4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second Cl site, Cl(2) is bonded to five equivalent Rb(1) and one Mn(1) atom to form distorted ClRb5Mn octahedra that share a cornercorner with one Cl(3)Rb4Mn2 octahedra, corners with four equivalent Cl(2)Rb5Mn octahedra, corners with twelve equivalent Cl(1)Rb4Mn2 octahedra, edges with eight equivalent Cl(2)Rb5Mn octahedra, and faces with four equivalent Cl(1)Rb4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third Cl site, Cl(3) is bonded to four equivalent Rb(2) and two equivalent Mn(1) atoms to form distorted ClRb4Mn2 octahedra that share corners with two equivalent Cl(2)Rb5Mn octahedra, corners with four equivalent Cl(3)Rb4Mn2 octahedra, corners with sixteen equivalent Cl(1)Rb4Mn2 octahedra, edges with four equivalent Cl(3)Rb4Mn2 octahedra, and faces with eight equivalent Cl(1)Rb4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Rb3Mn2Cl7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to four equivalent Cl(1) and five equivalent Cl(2) atoms. All Rb(1)-Cl(1) bond lengths are 3.40 Å. There is one shorter (3.28 Å) and four longer (3.58 Å) Rb(1)-Cl(2) bond lengths. In the second Rb site, Rb(2) is bonded to four equivalent Cl(3) and eight equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with four equivalent Rb(2)Cl12 cuboctahedra, faces with four equivalent Rb(2)Cl12 cuboctahedra, and faces with eight equivalent Mn(1)Cl6 octahedra. All Rb(2)-Cl(3) bond lengths are 3.57 Å. All Rb(2)-Cl(1) bond lengths are 3.54 Å. Mn(1) is bonded to one Cl(2), one Cl(3), and four equivalent Cl(1) atoms to form MnCl6 octahedra that share corners with five equivalent Mn(1)Cl6 octahedra and faces with four equivalent Rb(2)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Mn(1)-Cl(2) bond length is 2.49 Å. The Mn(1)-Cl(3) bond length is 2.57 Å. All Mn(1)-Cl(1) bond lengths are 2.53 Å. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Rb(1), two equivalent Rb(2), and two equivalent Mn(1) atoms to form distorted ClRb4Mn2 octahedra that share corners with four equivalent Cl(3)Rb4Mn2 octahedra, corners with six equivalent Cl(2)Rb5Mn octahedra, corners with eight equivalent Cl(1)Rb4Mn2 octahedra, edges with three equivalent Cl(1)Rb4Mn2 octahedra, faces with two equivalent Cl(3)Rb4Mn2 octahedra, faces with two equivalent Cl(2)Rb5Mn octahedra, and faces with four equivalent Cl(1)Rb4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second Cl site, Cl(2) is bonded to five equivalent Rb(1) and one Mn(1) atom to form distorted ClRb5Mn octahedra that share a cornercorner with one Cl(3)Rb4Mn2 octahedra, corners with four equivalent Cl(2)Rb5Mn octahedra, corners with twelve equivalent Cl(1)Rb4Mn2 octahedra, edges with eight equivalent Cl(2)Rb5Mn octahedra, and faces with four equivalent Cl(1)Rb4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third Cl site, Cl(3) is bonded to four equivalent Rb(2) and two equivalent Mn(1) atoms to form distorted ClRb4Mn2 octahedra that share corners with two equivalent Cl(2)Rb5Mn octahedra, corners with four equivalent Cl(3)Rb4Mn2 octahedra, corners with sixteen equivalent Cl(1)Rb4Mn2 octahedra, edges with four equivalent Cl(3)Rb4Mn2 octahedra, and faces with eight equivalent Cl(1)Rb4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Rb3Mn2Cl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.580 _cell_length_b 13.580 _cell_length_c 13.580 _cell_angle_alpha 158.564 _cell_angle_beta 158.564 _cell_angle_gamma 30.498 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Mn2Cl7 _chemical_formula_sum 'Rb3 Mn2 Cl7' _cell_volume 334.282 _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 0.182 0.182 0.000 1.0 Rb Rb1 1 0.818 0.818 0.000 1.0 Rb Rb2 1 0.000 0.000 0.000 1.0 Mn Mn3 1 0.402 0.402 0.000 1.0 Mn Mn4 1 0.598 0.598 0.000 1.0 Cl Cl5 1 0.405 0.905 0.500 1.0 Cl Cl6 1 0.905 0.405 0.500 1.0 Cl Cl7 1 0.595 0.095 0.500 1.0 Cl Cl8 1 0.095 0.595 0.500 1.0 Cl Cl9 1 0.693 0.693 0.000 1.0 Cl Cl10 1 0.500 0.500 0.000 1.0 Cl Cl11 1 0.307 0.307 0.000 1.0 [/CIF]

MgMn4Zn2O8

P-1

triclinic

MgMn4Zn2O8 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent Zn(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, 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 edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. In the second Zn site, Zn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mn(1), one Mn(2), one Zn(1), and one Zn(2) atom to form distorted OMgMn2Zn2 trigonal bipyramids that share a cornercorner with one O(4)MgMn3Zn square pyramid, corners with three equivalent O(2)Mn3Zn tetrahedra, a cornercorner with one O(3)MgMn2Zn2 trigonal bipyramid, corners with four equivalent O(1)MgMn2Zn2 trigonal bipyramids, edges with three equivalent O(4)MgMn3Zn square pyramids, an edgeedge with one O(2)Mn3Zn tetrahedra, and edges with three equivalent O(3)MgMn2Zn2 trigonal bipyramids. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Zn(1) atom to form OMn3Zn tetrahedra that share corners with three equivalent O(4)MgMn3Zn square pyramids, corners with three equivalent O(2)Mn3Zn tetrahedra, corners with three equivalent O(1)MgMn2Zn2 trigonal bipyramids, corners with three equivalent O(3)MgMn2Zn2 trigonal bipyramids, an edgeedge with one O(4)MgMn3Zn square pyramid, an edgeedge with one O(1)MgMn2Zn2 trigonal bipyramid, and an edgeedge with one O(3)MgMn2Zn2 trigonal bipyramid. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), one Mn(3), one Zn(1), and one Zn(2) atom to form OMgMn2Zn2 trigonal bipyramids that share a cornercorner with one O(4)MgMn3Zn square pyramid, corners with three equivalent O(2)Mn3Zn tetrahedra, a cornercorner with one O(1)MgMn2Zn2 trigonal bipyramid, corners with four equivalent O(3)MgMn2Zn2 trigonal bipyramids, edges with three equivalent O(4)MgMn3Zn square pyramids, an edgeedge with one O(2)Mn3Zn tetrahedra, and edges with three equivalent O(1)MgMn2Zn2 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Zn(2) atom to form OMgMn3Zn square pyramids that share corners with four equivalent O(4)MgMn3Zn square pyramids, corners with three equivalent O(2)Mn3Zn tetrahedra, a cornercorner with one O(1)MgMn2Zn2 trigonal bipyramid, a cornercorner with one O(3)MgMn2Zn2 trigonal bipyramid, an edgeedge with one O(2)Mn3Zn tetrahedra, edges with three equivalent O(1)MgMn2Zn2 trigonal bipyramids, and edges with three equivalent O(3)MgMn2Zn2 trigonal bipyramids.

MgMn4Zn2O8 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent Zn(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Mg(1)-O(1) bond lengths are 2.15 Å. Both Mg(1)-O(3) bond lengths are 2.15 Å. Both Mg(1)-O(4) bond lengths are 2.11 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Mn(1)-O(1) bond length is 2.12 Å. The Mn(1)-O(2) bond length is 1.98 Å. The Mn(1)-O(3) bond length is 2.16 Å. The Mn(1)-O(4) bond length is 2.16 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. Both Mn(2)-O(1) bond lengths are 1.97 Å. Both Mn(2)-O(2) bond lengths are 1.93 Å. Both Mn(2)-O(4) bond lengths are 2.35 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. Both Mn(3)-O(2) bond lengths are 1.94 Å. Both Mn(3)-O(3) bond lengths are 2.04 Å. Both Mn(3)-O(4) bond lengths are 2.09 Å. There are two inequivalent Zn sites. In the first Zn site, 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 edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. Both Zn(1)-O(1) bond lengths are 2.14 Å. Both Zn(1)-O(2) bond lengths are 2.01 Å. Both Zn(1)-O(3) bond lengths are 2.28 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Zn(2)-O(1) bond lengths are 2.46 Å. Both Zn(2)-O(3) bond lengths are 2.16 Å. Both Zn(2)-O(4) bond lengths are 2.17 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mn(1), one Mn(2), one Zn(1), and one Zn(2) atom to form distorted OMgMn2Zn2 trigonal bipyramids that share a cornercorner with one O(4)MgMn3Zn square pyramid, corners with three equivalent O(2)Mn3Zn tetrahedra, a cornercorner with one O(3)MgMn2Zn2 trigonal bipyramid, corners with four equivalent O(1)MgMn2Zn2 trigonal bipyramids, edges with three equivalent O(4)MgMn3Zn square pyramids, an edgeedge with one O(2)Mn3Zn tetrahedra, and edges with three equivalent O(3)MgMn2Zn2 trigonal bipyramids. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Zn(1) atom to form OMn3Zn tetrahedra that share corners with three equivalent O(4)MgMn3Zn square pyramids, corners with three equivalent O(2)Mn3Zn tetrahedra, corners with three equivalent O(1)MgMn2Zn2 trigonal bipyramids, corners with three equivalent O(3)MgMn2Zn2 trigonal bipyramids, an edgeedge with one O(4)MgMn3Zn square pyramid, an edgeedge with one O(1)MgMn2Zn2 trigonal bipyramid, and an edgeedge with one O(3)MgMn2Zn2 trigonal bipyramid. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), one Mn(3), one Zn(1), and one Zn(2) atom to form OMgMn2Zn2 trigonal bipyramids that share a cornercorner with one O(4)MgMn3Zn square pyramid, corners with three equivalent O(2)Mn3Zn tetrahedra, a cornercorner with one O(1)MgMn2Zn2 trigonal bipyramid, corners with four equivalent O(3)MgMn2Zn2 trigonal bipyramids, edges with three equivalent O(4)MgMn3Zn square pyramids, an edgeedge with one O(2)Mn3Zn tetrahedra, and edges with three equivalent O(1)MgMn2Zn2 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Zn(2) atom to form OMgMn3Zn square pyramids that share corners with four equivalent O(4)MgMn3Zn square pyramids, corners with three equivalent O(2)Mn3Zn tetrahedra, a cornercorner with one O(1)MgMn2Zn2 trigonal bipyramid, a cornercorner with one O(3)MgMn2Zn2 trigonal bipyramid, an edgeedge with one O(2)Mn3Zn tetrahedra, edges with three equivalent O(1)MgMn2Zn2 trigonal bipyramids, and edges with three equivalent O(3)MgMn2Zn2 trigonal bipyramids.

[CIF] data_MgMn4Zn2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.052 _cell_length_b 6.247 _cell_length_c 6.094 _cell_angle_alpha 63.622 _cell_angle_beta 57.993 _cell_angle_gamma 63.853 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn4Zn2O8 _chemical_formula_sum 'Mg1 Mn4 Zn2 O8' _cell_volume 168.523 _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 0.125 0.625 0.125 1.0 Mn Mn1 1 0.959 0.092 0.977 1.0 Mn Mn2 1 0.291 0.158 0.273 1.0 Mn Mn3 1 0.625 0.625 0.125 1.0 Mn Mn4 1 0.625 0.625 0.625 1.0 Zn Zn5 1 0.125 0.625 0.625 1.0 Zn Zn6 1 0.625 0.125 0.625 1.0 O O7 1 0.378 0.410 0.342 1.0 O O8 1 0.424 0.793 0.403 1.0 O O9 1 0.384 0.388 0.862 1.0 O O10 1 0.875 0.381 0.385 1.0 O O11 1 0.375 0.869 0.865 1.0 O O12 1 0.826 0.457 0.847 1.0 O O13 1 0.866 0.862 0.388 1.0 O O14 1 0.872 0.840 0.908 1.0 [/CIF]

Na2Al2Si3(HO3)4

Fdd2

orthorhombic

Na2Al2Si3(HO3)4 crystallizes in the orthorhombic Fdd2 space group. Na(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(6) atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent Al(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Na(1)O6 pentagonal pyramids, an edgeedge with one Al(1)O4 tetrahedra, and an edgeedge with one Si(2)O4 tetrahedra. Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AlO4 tetrahedra that share corners with two equivalent Na(1)O6 pentagonal pyramids, a cornercorner with one Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, and an edgeedge with one Na(1)O6 pentagonal pyramid. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Na(1)O6 pentagonal pyramids, a cornercorner with one Si(1)O4 tetrahedra, corners with three equivalent Al(1)O4 tetrahedra, and an edgeedge with one Na(1)O6 pentagonal pyramid. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Al(1), and one Si(2) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Al(1), and one Si(2) atom. In the third O site, O(5) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the fourth O site, O(6) is bonded in a distorted water-like geometry to two equivalent Na(1), one H(1), and one H(2) atom. In the fifth O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Al(1), and one Si(2) atom. In the sixth O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one Si(1) atom.

Na2Al2Si3(HO3)4 crystallizes in the orthorhombic Fdd2 space group. Na(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(6) atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent Al(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Na(1)O6 pentagonal pyramids, an edgeedge with one Al(1)O4 tetrahedra, and an edgeedge with one Si(2)O4 tetrahedra. The Na(1)-O(3) bond length is 2.37 Å. The Na(1)-O(4) bond length is 2.40 Å. There is one shorter (2.59 Å) and one longer (2.68 Å) Na(1)-O(2) bond length. There is one shorter (2.39 Å) and one longer (2.42 Å) Na(1)-O(6) bond length. Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AlO4 tetrahedra that share corners with two equivalent Na(1)O6 pentagonal pyramids, a cornercorner with one Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, and an edgeedge with one Na(1)O6 pentagonal pyramid. The Al(1)-O(1) bond length is 1.76 Å. The Al(1)-O(2) bond length is 1.76 Å. The Al(1)-O(3) bond length is 1.76 Å. The Al(1)-O(4) bond length is 1.76 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(5) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. Both Si(1)-O(1) bond lengths are 1.63 Å. Both Si(1)-O(5) bond lengths are 1.65 Å. In the second Si site, Si(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Na(1)O6 pentagonal pyramids, a cornercorner with one Si(1)O4 tetrahedra, corners with three equivalent Al(1)O4 tetrahedra, and an edgeedge with one Na(1)O6 pentagonal pyramid. The Si(2)-O(2) bond length is 1.63 Å. The Si(2)-O(3) bond length is 1.63 Å. The Si(2)-O(4) bond length is 1.63 Å. The Si(2)-O(5) bond length is 1.66 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. The H(1)-O(6) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. The H(2)-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 trigonal planar geometry to one Na(1), one Al(1), and one Si(2) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Al(1), and one Si(2) atom. In the third O site, O(5) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the fourth O site, O(6) is bonded in a distorted water-like geometry to two equivalent Na(1), one H(1), and one H(2) atom. In the fifth O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Al(1), and one Si(2) atom. In the sixth O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one Si(1) atom.

[CIF] data_Na2Al2Si3(HO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.240 _cell_length_b 10.006 _cell_length_c 9.865 _cell_angle_alpha 83.566 _cell_angle_beta 48.671 _cell_angle_gamma 47.763 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Al2Si3(HO3)4 _chemical_formula_sum 'Na4 Al4 Si6 H8 O24' _cell_volume 582.943 _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 0.820 0.617 0.119 1.0 Na Na1 1 0.444 0.119 0.617 1.0 Na Na2 1 0.131 0.806 0.430 1.0 Na Na3 1 0.633 0.430 0.806 1.0 Al Al4 1 0.579 0.734 0.997 1.0 Al Al5 1 0.689 0.997 0.734 1.0 Al Al6 1 0.253 0.561 0.671 1.0 Al Al7 1 0.516 0.671 0.561 1.0 Si Si8 1 0.249 0.251 0.251 1.0 Si Si9 1 0.999 0.001 0.001 1.0 Si Si10 1 0.570 0.509 0.238 1.0 Si Si11 1 0.682 0.238 0.509 1.0 Si Si12 1 0.012 0.568 0.680 1.0 Si Si13 1 0.741 0.680 0.568 1.0 H H14 1 0.118 0.092 0.485 1.0 H H15 1 0.305 0.485 0.092 1.0 H H16 1 0.765 0.945 0.132 1.0 H H17 1 0.158 0.132 0.945 1.0 H H18 1 0.980 0.139 0.725 1.0 H H19 1 0.156 0.725 0.139 1.0 H H20 1 0.525 0.094 0.270 1.0 H H21 1 0.111 0.270 0.094 1.0 O O22 1 0.337 0.026 0.210 1.0 O O23 1 0.427 0.210 0.026 1.0 O O24 1 0.040 0.823 0.913 1.0 O O25 1 0.224 0.913 0.823 1.0 O O26 1 0.531 0.608 0.113 1.0 O O27 1 0.748 0.113 0.608 1.0 O O28 1 0.137 0.502 0.719 1.0 O O29 1 0.642 0.719 0.502 1.0 O O30 1 0.814 0.617 0.884 1.0 O O31 1 0.685 0.884 0.617 1.0 O O32 1 0.366 0.565 0.436 1.0 O O33 1 0.633 0.436 0.565 1.0 O O34 1 0.579 0.616 0.336 1.0 O O35 1 0.468 0.336 0.616 1.0 O O36 1 0.914 0.782 0.671 1.0 O O37 1 0.634 0.671 0.782 1.0 O O38 1 0.814 0.233 0.047 1.0 O O39 1 0.907 0.047 0.233 1.0 O O40 1 0.203 0.343 0.436 1.0 O O41 1 0.017 0.436 0.343 1.0 O O42 1 0.003 0.116 0.609 1.0 O O43 1 0.272 0.609 0.116 1.0 O O44 1 0.641 0.978 0.247 1.0 O O45 1 0.134 0.247 0.978 1.0 [/CIF]

(K)2KLaCl6

Fm-3m

cubic

(K)2KLaCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a KLaCl6 framework. In the KLaCl6 framework, K(2) is bonded to six equivalent Cl(1) atoms to form KCl6 octahedra that share corners with six equivalent La(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. La(1) is bonded to six equivalent Cl(1) atoms to form LaCl6 octahedra that share corners with six equivalent K(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a linear geometry to one K(2) and one La(1) atom.

(K)2KLaCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a KLaCl6 framework. In the KLaCl6 framework, K(2) is bonded to six equivalent Cl(1) atoms to form KCl6 octahedra that share corners with six equivalent La(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. All K(2)-Cl(1) bond lengths are 2.99 Å. La(1) is bonded to six equivalent Cl(1) atoms to form LaCl6 octahedra that share corners with six equivalent K(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. All La(1)-Cl(1) bond lengths are 2.77 Å. Cl(1) is bonded in a linear geometry to one K(2) and one La(1) atom.

[CIF] data_K3LaCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.140 _cell_length_b 8.140 _cell_length_c 8.140 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3LaCl6 _chemical_formula_sum 'K3 La1 Cl6' _cell_volume 381.449 _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 La La3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.760 0.240 0.240 1.0 Cl Cl5 1 0.240 0.240 0.760 1.0 Cl Cl6 1 0.240 0.760 0.760 1.0 Cl Cl7 1 0.240 0.760 0.240 1.0 Cl Cl8 1 0.760 0.240 0.760 1.0 Cl Cl9 1 0.760 0.760 0.240 1.0 [/CIF]

Ba2MgWFeO6

P1

triclinic

Ba2MgWFeO6 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one W(1), one O(3), one O(4), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. Mg(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. W(1) is bonded in a trigonal planar geometry to one Ba(2), one O(3), one O(4), and one O(6) atom. Fe(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one W(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one W(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one W(1), and one Fe(1) atom.

Ba2MgWFeO6 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. The Ba(1)-O(1) bond length is 2.59 Å. The Ba(1)-O(2) bond length is 2.60 Å. The Ba(1)-O(5) bond length is 2.57 Å. There is one shorter (3.26 Å) and one longer (3.27 Å) Ba(1)-O(3) bond length. There is one shorter (3.24 Å) and one longer (3.28 Å) Ba(1)-O(4) bond length. There is one shorter (3.24 Å) and one longer (3.26 Å) Ba(1)-O(6) bond length. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one W(1), one O(3), one O(4), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. The Ba(2)-W(1) bond length is 3.49 Å. The Ba(2)-O(3) bond length is 2.93 Å. The Ba(2)-O(4) bond length is 2.91 Å. The Ba(2)-O(6) bond length is 2.91 Å. There is one shorter (3.13 Å) and one longer (3.20 Å) Ba(2)-O(1) bond length. There is one shorter (3.14 Å) and one longer (3.20 Å) Ba(2)-O(2) bond length. There is one shorter (3.16 Å) and one longer (3.17 Å) Ba(2)-O(5) bond length. Mg(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. The Mg(1)-O(1) bond length is 1.89 Å. The Mg(1)-O(2) bond length is 1.89 Å. The Mg(1)-O(5) bond length is 1.89 Å. W(1) is bonded in a trigonal planar geometry to one Ba(2), one O(3), one O(4), and one O(6) atom. The W(1)-O(3) bond length is 1.83 Å. The W(1)-O(4) bond length is 1.83 Å. The W(1)-O(6) bond length is 1.83 Å. Fe(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Fe(1)-O(1) bond length is 2.04 Å. The Fe(1)-O(2) bond length is 2.02 Å. The Fe(1)-O(3) bond length is 2.48 Å. The Fe(1)-O(4) bond length is 2.51 Å. The Fe(1)-O(5) bond length is 2.05 Å. The Fe(1)-O(6) bond length is 2.57 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one W(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one W(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one W(1), and one Fe(1) atom.

[CIF] data_Ba2MgFeWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.894 _cell_length_b 6.219 _cell_length_c 6.870 _cell_angle_alpha 89.194 _cell_angle_beta 126.306 _cell_angle_gamma 117.620 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2MgFeWO6 _chemical_formula_sum 'Ba2 Mg1 Fe1 W1 O6' _cell_volume 195.795 _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 0.366 0.684 0.317 1.0 Ba Ba1 1 0.543 0.267 0.725 1.0 Mg Mg2 1 0.807 0.901 0.096 1.0 Fe Fe3 1 0.015 0.505 0.491 1.0 W W4 1 0.147 0.076 0.926 1.0 O O5 1 0.459 0.730 0.743 1.0 O O6 1 0.986 0.729 0.272 1.0 O O7 1 0.974 0.244 0.756 1.0 O O8 1 0.483 0.241 0.268 1.0 O O9 1 0.986 0.254 0.269 1.0 O O10 1 0.973 0.734 0.761 1.0 [/CIF]

Nb3FeSe6

C2

monoclinic

Nb3FeSe6 is Corundum-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent Fe(1)Se6 octahedra and edges with six equivalent Nb(4)Se6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 46-47°. In the second Nb site, Nb(2) is bonded to two equivalent Se(4), two equivalent Se(5), and two equivalent Se(6) atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent Fe(1)Se6 octahedra and edges with six equivalent Nb(3)Se6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 46-47°. In the third Nb site, Nb(3) is bonded to two equivalent Se(4), two equivalent Se(5), and two equivalent Se(6) atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent Fe(1)Se6 octahedra, edges with three equivalent Nb(2)Se6 pentagonal pyramids, edges with three equivalent Nb(3)Se6 pentagonal pyramids, and a faceface with one Fe(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the fourth Nb site, Nb(4) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent Fe(1)Se6 octahedra, edges with three equivalent Nb(1)Se6 pentagonal pyramids, edges with three equivalent Nb(4)Se6 pentagonal pyramids, and a faceface with one Fe(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. Fe(1) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), one Se(5), and one Se(6) atom to form FeSe6 octahedra that share corners with three equivalent Nb(1)Se6 pentagonal pyramids, corners with three equivalent Nb(2)Se6 pentagonal pyramids, corners with three equivalent Nb(3)Se6 pentagonal pyramids, corners with three equivalent Nb(4)Se6 pentagonal pyramids, a faceface with one Nb(3)Se6 pentagonal pyramid, and a faceface with one Nb(4)Se6 pentagonal pyramid. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(4), and one Fe(1) atom. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(4), and one Fe(1) atom. In the third Se site, Se(3) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(4), and one Fe(1) atom. In the fourth Se site, Se(4) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(3), and one Fe(1) atom. In the fifth Se site, Se(5) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(3), and one Fe(1) atom. In the sixth Se site, Se(6) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(3), and one Fe(1) atom.

Nb3FeSe6 is Corundum-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent Fe(1)Se6 octahedra and edges with six equivalent Nb(4)Se6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 46-47°. Both Nb(1)-Se(1) bond lengths are 2.62 Å. Both Nb(1)-Se(2) bond lengths are 2.61 Å. Both Nb(1)-Se(3) bond lengths are 2.61 Å. In the second Nb site, Nb(2) is bonded to two equivalent Se(4), two equivalent Se(5), and two equivalent Se(6) atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent Fe(1)Se6 octahedra and edges with six equivalent Nb(3)Se6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 46-47°. Both Nb(2)-Se(4) bond lengths are 2.61 Å. Both Nb(2)-Se(5) bond lengths are 2.61 Å. Both Nb(2)-Se(6) bond lengths are 2.61 Å. In the third Nb site, Nb(3) is bonded to two equivalent Se(4), two equivalent Se(5), and two equivalent Se(6) atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent Fe(1)Se6 octahedra, edges with three equivalent Nb(2)Se6 pentagonal pyramids, edges with three equivalent Nb(3)Se6 pentagonal pyramids, and a faceface with one Fe(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. There is one shorter (2.61 Å) and one longer (2.63 Å) Nb(3)-Se(4) bond length. There is one shorter (2.61 Å) and one longer (2.63 Å) Nb(3)-Se(5) bond length. There is one shorter (2.62 Å) and one longer (2.63 Å) Nb(3)-Se(6) bond length. In the fourth Nb site, Nb(4) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent Fe(1)Se6 octahedra, edges with three equivalent Nb(1)Se6 pentagonal pyramids, edges with three equivalent Nb(4)Se6 pentagonal pyramids, and a faceface with one Fe(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. There is one shorter (2.62 Å) and one longer (2.64 Å) Nb(4)-Se(1) bond length. There is one shorter (2.61 Å) and one longer (2.64 Å) Nb(4)-Se(2) bond length. There is one shorter (2.61 Å) and one longer (2.64 Å) Nb(4)-Se(3) bond length. Fe(1) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), one Se(5), and one Se(6) atom to form FeSe6 octahedra that share corners with three equivalent Nb(1)Se6 pentagonal pyramids, corners with three equivalent Nb(2)Se6 pentagonal pyramids, corners with three equivalent Nb(3)Se6 pentagonal pyramids, corners with three equivalent Nb(4)Se6 pentagonal pyramids, a faceface with one Nb(3)Se6 pentagonal pyramid, and a faceface with one Nb(4)Se6 pentagonal pyramid. The Fe(1)-Se(1) bond length is 2.56 Å. The Fe(1)-Se(2) bond length is 2.57 Å. The Fe(1)-Se(3) bond length is 2.57 Å. The Fe(1)-Se(4) bond length is 2.57 Å. The Fe(1)-Se(5) bond length is 2.58 Å. The Fe(1)-Se(6) bond length is 2.56 Å. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(4), and one Fe(1) atom. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(4), and one Fe(1) atom. In the third Se site, Se(3) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(4), and one Fe(1) atom. In the fourth Se site, Se(4) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(3), and one Fe(1) atom. In the fifth Se site, Se(5) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(3), and one Fe(1) atom. In the sixth Se site, Se(6) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(3), and one Fe(1) atom.

[CIF] data_Nb3FeSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.074 _cell_length_b 6.073 _cell_length_c 12.865 _cell_angle_alpha 89.958 _cell_angle_beta 90.039 _cell_angle_gamma 119.970 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3FeSe6 _chemical_formula_sum 'Nb6 Fe2 Se12' _cell_volume 411.111 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.999 0.999 0.500 1.0 Nb Nb1 1 1.000 1.000 0.000 1.0 Nb Nb2 1 0.333 0.666 0.000 1.0 Nb Nb3 1 0.666 0.333 0.000 1.0 Nb Nb4 1 0.668 0.333 0.500 1.0 Nb Nb5 1 0.333 0.668 0.500 1.0 Fe Fe6 1 0.334 0.667 0.250 1.0 Fe Fe7 1 0.667 0.334 0.750 1.0 Se Se8 1 0.333 0.331 0.371 1.0 Se Se9 1 0.671 0.004 0.370 1.0 Se Se10 1 0.996 0.667 0.370 1.0 Se Se11 1 0.331 0.333 0.629 1.0 Se Se12 1 0.004 0.671 0.629 1.0 Se Se13 1 0.667 0.996 0.629 1.0 Se Se14 1 0.667 0.671 0.871 1.0 Se Se15 1 0.329 0.996 0.871 1.0 Se Se16 1 0.002 0.333 0.871 1.0 Se Se17 1 0.671 0.667 0.130 1.0 Se Se18 1 0.996 0.329 0.130 1.0 Se Se19 1 0.333 0.002 0.129 1.0 [/CIF]