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Ba10Al3Ge7

P6_3/mcm

hexagonal

Ba10Al3Ge7 crystallizes in the hexagonal P6_3/mcm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent Al(1), one Ge(2), and four equivalent Ge(1) atoms. In the second Ba site, Ba(2) is bonded to six equivalent Ge(1) atoms to form distorted edge-sharing BaGe6 octahedra. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to three equivalent Al(1) and six equivalent Ge(1) atoms. Al(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(3), four equivalent Ba(1), one Ge(2), and two equivalent Ge(1) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), four equivalent Ba(1), and one Al(1) atom. In the second Ge site, Ge(2) is bonded in a distorted trigonal planar geometry to six equivalent Ba(1) and three equivalent Al(1) atoms.

Ba10Al3Ge7 crystallizes in the hexagonal P6_3/mcm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent Al(1), one Ge(2), and four equivalent Ge(1) atoms. Both Ba(1)-Al(1) bond lengths are 3.58 Å. The Ba(1)-Ge(2) bond length is 3.55 Å. There are a spread of Ba(1)-Ge(1) bond distances ranging from 3.42-3.90 Å. In the second Ba site, Ba(2) is bonded to six equivalent Ge(1) atoms to form distorted edge-sharing BaGe6 octahedra. All Ba(2)-Ge(1) bond lengths are 3.61 Å. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to three equivalent Al(1) and six equivalent Ge(1) atoms. All Ba(3)-Al(1) bond lengths are 3.65 Å. All Ba(3)-Ge(1) bond lengths are 3.76 Å. Al(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(3), four equivalent Ba(1), one Ge(2), and two equivalent Ge(1) atoms. The Al(1)-Ge(2) bond length is 2.66 Å. Both Al(1)-Ge(1) bond lengths are 2.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), four equivalent Ba(1), and one Al(1) atom. In the second Ge site, Ge(2) is bonded in a distorted trigonal planar geometry to six equivalent Ba(1) and three equivalent Al(1) atoms.

[CIF] data_Ba10Al3Ge7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.878 _cell_length_b 9.878 _cell_length_c 16.641 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba10Al3Ge7 _chemical_formula_sum 'Ba20 Al6 Ge14' _cell_volume 1406.296 _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 0.260 0.260 0.603 1.0 Ba Ba1 1 0.740 0.000 0.603 1.0 Ba Ba2 1 0.000 0.740 0.603 1.0 Ba Ba3 1 0.000 0.260 0.103 1.0 Ba Ba4 1 0.740 0.000 0.897 1.0 Ba Ba5 1 0.740 0.740 0.103 1.0 Ba Ba6 1 0.260 0.000 0.103 1.0 Ba Ba7 1 0.740 0.740 0.397 1.0 Ba Ba8 1 0.000 0.260 0.397 1.0 Ba Ba9 1 0.000 0.740 0.897 1.0 Ba Ba10 1 0.260 0.260 0.897 1.0 Ba Ba11 1 0.260 0.000 0.397 1.0 Ba Ba12 1 0.333 0.667 0.500 1.0 Ba Ba13 1 0.667 0.333 0.000 1.0 Ba Ba14 1 0.667 0.333 0.500 1.0 Ba Ba15 1 0.333 0.667 0.000 1.0 Ba Ba16 1 0.333 0.667 0.750 1.0 Ba Ba17 1 0.667 0.333 0.250 1.0 Ba Ba18 1 0.667 0.333 0.750 1.0 Ba Ba19 1 0.333 0.667 0.250 1.0 Al Al20 1 0.000 0.270 0.750 1.0 Al Al21 1 0.730 0.000 0.250 1.0 Al Al22 1 0.270 0.270 0.250 1.0 Al Al23 1 0.730 0.730 0.750 1.0 Al Al24 1 0.270 0.000 0.750 1.0 Al Al25 1 0.000 0.730 0.250 1.0 Ge Ge26 1 0.000 0.606 0.117 1.0 Ge Ge27 1 0.000 0.000 0.250 1.0 Ge Ge28 1 0.394 0.394 0.117 1.0 Ge Ge29 1 0.000 0.000 0.750 1.0 Ge Ge30 1 0.606 0.000 0.117 1.0 Ge Ge31 1 0.000 0.394 0.617 1.0 Ge Ge32 1 0.606 0.000 0.383 1.0 Ge Ge33 1 0.606 0.606 0.617 1.0 Ge Ge34 1 0.394 0.000 0.617 1.0 Ge Ge35 1 0.606 0.606 0.883 1.0 Ge Ge36 1 0.000 0.394 0.883 1.0 Ge Ge37 1 0.000 0.606 0.383 1.0 Ge Ge38 1 0.394 0.394 0.383 1.0 Ge Ge39 1 0.394 0.000 0.883 1.0 [/CIF]

OICl

R-3

trigonal

OICl crystallizes in the trigonal R-3 space group. O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent I(1) atoms. I(1) is bonded in a rectangular see-saw-like geometry to three equivalent O(1) and one Cl(1) atom. Cl(1) is bonded in a single-bond geometry to one I(1) atom.

OICl crystallizes in the trigonal R-3 space group. O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent I(1) atoms. There are a spread of O(1)-I(1) bond distances ranging from 1.96-2.60 Å. I(1) is bonded in a rectangular see-saw-like geometry to three equivalent O(1) and one Cl(1) atom. The I(1)-Cl(1) bond length is 2.43 Å. Cl(1) is bonded in a single-bond geometry to one I(1) atom.

[CIF] data_IClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.444 _cell_length_b 9.444 _cell_length_c 9.444 _cell_angle_alpha 114.436 _cell_angle_beta 114.436 _cell_angle_gamma 114.436 _symmetry_Int_Tables_number 1 _chemical_formula_structural IClO _chemical_formula_sum 'I6 Cl6 O6' _cell_volume 494.724 _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 I I0 1 0.276 0.416 0.753 1.0 I I1 1 0.584 0.247 0.724 1.0 I I2 1 0.247 0.724 0.584 1.0 I I3 1 0.753 0.276 0.416 1.0 I I4 1 0.416 0.753 0.276 1.0 I I5 1 0.724 0.584 0.247 1.0 Cl Cl6 1 0.874 0.625 0.920 1.0 Cl Cl7 1 0.080 0.126 0.375 1.0 Cl Cl8 1 0.625 0.920 0.874 1.0 Cl Cl9 1 0.375 0.080 0.126 1.0 Cl Cl10 1 0.920 0.874 0.625 1.0 Cl Cl11 1 0.126 0.375 0.080 1.0 O O12 1 0.486 0.312 0.866 1.0 O O13 1 0.134 0.514 0.688 1.0 O O14 1 0.688 0.134 0.514 1.0 O O15 1 0.312 0.866 0.486 1.0 O O16 1 0.866 0.486 0.312 1.0 O O17 1 0.514 0.688 0.134 1.0 [/CIF]

Yb2PdCu

Fm-3m

cubic

Yb2PdCu is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to four equivalent Pd(1) and four equivalent Cu(1) atoms. Pd(1) is bonded in a body-centered cubic geometry to eight equivalent Yb(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Yb(1) atoms.

Yb2PdCu is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to four equivalent Pd(1) and four equivalent Cu(1) atoms. All Yb(1)-Pd(1) bond lengths are 2.94 Å. All Yb(1)-Cu(1) bond lengths are 2.94 Å. Pd(1) is bonded in a body-centered cubic geometry to eight equivalent Yb(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Yb(1) atoms.

[CIF] data_Yb2CuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.795 _cell_length_b 4.795 _cell_length_c 4.795 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2CuPd _chemical_formula_sum 'Yb2 Cu1 Pd1' _cell_volume 77.978 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.250 0.250 0.250 1.0 Yb Yb1 1 0.750 0.750 0.750 1.0 Cu Cu2 1 0.500 0.500 0.500 1.0 Pd Pd3 1 0.000 0.000 0.000 1.0 [/CIF]

BaDyFe2O5

P4/mmm

tetragonal

BaDyFe2O5 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O5 square pyramids. Dy(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form FeO5 square pyramids that share corners with five equivalent Fe(1)O5 square pyramids and faces with four equivalent Ba(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra are not tilted.

BaDyFe2O5 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O5 square pyramids. All Ba(1)-O(2) bond lengths are 2.78 Å. All Ba(1)-O(1) bond lengths are 3.03 Å. Dy(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Dy(1)-O(1) bond lengths are 2.43 Å. Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form FeO5 square pyramids that share corners with five equivalent Fe(1)O5 square pyramids and faces with four equivalent Ba(1)O12 cuboctahedra. The Fe(1)-O(2) bond length is 2.06 Å. All Fe(1)-O(1) bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_BaDyFe2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.925 _cell_length_b 3.926 _cell_length_c 7.474 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaDyFe2O5 _chemical_formula_sum 'Ba1 Dy1 Fe2 O5' _cell_volume 115.178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Dy Dy1 1 0.000 0.000 0.500 1.0 Fe Fe2 1 0.500 0.500 0.724 1.0 Fe Fe3 1 0.500 0.500 0.276 1.0 O O4 1 0.000 0.500 0.691 1.0 O O5 1 0.000 0.500 0.309 1.0 O O6 1 0.500 0.000 0.691 1.0 O O7 1 0.500 0.000 0.309 1.0 O O8 1 0.500 0.500 0.000 1.0 [/CIF]

FeNb2O6

Pbcn

orthorhombic

FeNb2O6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Nb(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(3), and three equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Nb(1) and one Fe(1) atom.

FeNb2O6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Nb(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(3), and three equivalent O(1) atoms. The Nb(1)-O(2) bond length is 1.84 Å. There is one shorter (1.96 Å) and one longer (2.10 Å) Nb(1)-O(3) bond length. There are a spread of Nb(1)-O(1) bond distances ranging from 1.97-2.31 Å. Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. Both Fe(1)-O(3) bond lengths are 2.06 Å. There are two shorter (2.08 Å) and two longer (2.11 Å) Fe(1)-O(2) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Nb(1) and one Fe(1) atom.

[CIF] data_Nb2FeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.062 _cell_length_b 5.764 _cell_length_c 14.255 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2FeO6 _chemical_formula_sum 'Nb8 Fe4 O24' _cell_volume 415.928 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.259 0.817 0.840 1.0 Nb Nb1 1 0.759 0.683 0.660 1.0 Nb Nb2 1 0.241 0.817 0.160 1.0 Nb Nb3 1 0.741 0.683 0.340 1.0 Nb Nb4 1 0.259 0.317 0.660 1.0 Nb Nb5 1 0.759 0.183 0.840 1.0 Nb Nb6 1 0.241 0.317 0.340 1.0 Nb Nb7 1 0.741 0.183 0.160 1.0 Fe Fe8 1 0.750 0.662 0.000 1.0 Fe Fe9 1 0.250 0.838 0.500 1.0 Fe Fe10 1 0.250 0.338 0.000 1.0 Fe Fe11 1 0.750 0.162 0.500 1.0 O O12 1 0.931 0.378 0.744 1.0 O O13 1 0.431 0.122 0.756 1.0 O O14 1 0.569 0.378 0.256 1.0 O O15 1 0.069 0.122 0.244 1.0 O O16 1 0.069 0.622 0.256 1.0 O O17 1 0.569 0.878 0.244 1.0 O O18 1 0.431 0.622 0.744 1.0 O O19 1 0.931 0.878 0.756 1.0 O O20 1 0.907 0.384 0.078 1.0 O O21 1 0.407 0.116 0.422 1.0 O O22 1 0.593 0.384 0.922 1.0 O O23 1 0.093 0.116 0.578 1.0 O O24 1 0.913 0.893 0.094 1.0 O O25 1 0.413 0.607 0.406 1.0 O O26 1 0.587 0.893 0.906 1.0 O O27 1 0.087 0.607 0.594 1.0 O O28 1 0.087 0.107 0.906 1.0 O O29 1 0.587 0.393 0.594 1.0 O O30 1 0.413 0.107 0.094 1.0 O O31 1 0.913 0.393 0.406 1.0 O O32 1 0.907 0.884 0.422 1.0 O O33 1 0.407 0.616 0.078 1.0 O O34 1 0.593 0.884 0.578 1.0 O O35 1 0.093 0.616 0.922 1.0 [/CIF]

KScF6(Tl)2

Fm-3m

cubic

KScF6(Tl)2 crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-28-0 atoms inside a KScF6 framework. In the KScF6 framework, K(1) is bonded to six equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Sc(1)F6 octahedra. The corner-sharing octahedra are not tilted. Sc(1) is bonded to six equivalent F(1) atoms to form ScF6 octahedra that share corners with six equivalent K(1)F6 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to one K(1) and one Sc(1) atom.

KScF6(Tl)2 crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-28-0 atoms inside a KScF6 framework. In the KScF6 framework, K(1) is bonded to six equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Sc(1)F6 octahedra. The corner-sharing octahedra are not tilted. All K(1)-F(1) bond lengths are 2.55 Å. Sc(1) is bonded to six equivalent F(1) atoms to form ScF6 octahedra that share corners with six equivalent K(1)F6 octahedra. The corner-sharing octahedra are not tilted. All Sc(1)-F(1) bond lengths are 2.03 Å. F(1) is bonded in a linear geometry to one K(1) and one Sc(1) atom.

[CIF] data_KScTl2F6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.484 _cell_length_b 6.484 _cell_length_c 6.484 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KScTl2F6 _chemical_formula_sum 'K1 Sc1 Tl2 F6' _cell_volume 192.770 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.500 0.500 0.500 1.0 Sc Sc1 1 0.000 0.000 0.000 1.0 Tl Tl2 1 0.250 0.250 0.250 1.0 Tl Tl3 1 0.750 0.750 0.750 1.0 F F4 1 0.778 0.222 0.222 1.0 F F5 1 0.222 0.778 0.778 1.0 F F6 1 0.222 0.778 0.222 1.0 F F7 1 0.778 0.222 0.778 1.0 F F8 1 0.222 0.222 0.778 1.0 F F9 1 0.778 0.778 0.222 1.0 [/CIF]

Rb4C2O9

C2/c

monoclinic

Rb4C2O9 crystallizes in the monoclinic C2/c space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(5), and four equivalent O(3) atoms. In the third Rb site, Rb(3) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 5-coordinate geometry to one Rb(1), one Rb(3), two equivalent Rb(2), and one O(3) atom. In the second O site, O(4) is bonded to one Rb(1), four equivalent Rb(3), and two equivalent O(2) atoms to form distorted edge-sharing ORb5O2 pentagonal bipyramids. In the third O site, O(5) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), two equivalent Rb(3), and one C(1) atom. In the fourth O site, O(1) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), one Rb(3), and one C(1) atom. In the fifth O site, O(2) is bonded in a single-bond geometry to two equivalent Rb(3), one C(1), and one O(4) atom.

Rb4C2O9 crystallizes in the monoclinic C2/c space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. The Rb(1)-O(4) bond length is 2.96 Å. Both Rb(1)-O(1) bond lengths are 3.00 Å. Both Rb(1)-O(3) bond lengths are 3.13 Å. Both Rb(1)-O(5) bond lengths are 2.97 Å. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(5), and four equivalent O(3) atoms. Both Rb(2)-O(1) bond lengths are 2.90 Å. Both Rb(2)-O(5) bond lengths are 2.73 Å. There are two shorter (2.91 Å) and two longer (3.00 Å) Rb(2)-O(3) bond lengths. In the third Rb site, Rb(3) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. The Rb(3)-O(1) bond length is 3.18 Å. The Rb(3)-O(3) bond length is 3.40 Å. There is one shorter (3.01 Å) and one longer (3.09 Å) Rb(3)-O(2) bond length. There is one shorter (2.88 Å) and one longer (3.43 Å) Rb(3)-O(4) bond length. There is one shorter (2.86 Å) and one longer (3.45 Å) Rb(3)-O(5) bond length. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.34 Å. The C(1)-O(5) bond length is 1.28 Å. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 5-coordinate geometry to one Rb(1), one Rb(3), two equivalent Rb(2), and one O(3) atom. The O(3)-O(3) bond length is 1.30 Å. In the second O site, O(4) is bonded to one Rb(1), four equivalent Rb(3), and two equivalent O(2) atoms to form distorted edge-sharing ORb5O2 pentagonal bipyramids. Both O(4)-O(2) bond lengths are 1.90 Å. In the third O site, O(5) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), two equivalent Rb(3), and one C(1) atom. In the fourth O site, O(1) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), one Rb(3), and one C(1) atom. In the fifth O site, O(2) is bonded in a single-bond geometry to two equivalent Rb(3), one C(1), and one O(4) atom.

[CIF] data_Rb4C2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.513 _cell_length_b 9.513 _cell_length_c 7.865 _cell_angle_alpha 66.050 _cell_angle_beta 66.050 _cell_angle_gamma 92.386 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4C2O9 _chemical_formula_sum 'Rb8 C4 O18' _cell_volume 575.994 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.190 0.810 0.250 1.0 Rb Rb1 1 0.810 0.190 0.750 1.0 Rb Rb2 1 0.847 0.153 0.250 1.0 Rb Rb3 1 0.153 0.847 0.750 1.0 Rb Rb4 1 0.551 0.746 0.410 1.0 Rb Rb5 1 0.449 0.254 0.590 1.0 Rb Rb6 1 0.254 0.449 0.090 1.0 Rb Rb7 1 0.746 0.551 0.910 1.0 C C8 1 0.484 0.153 0.150 1.0 C C9 1 0.516 0.847 0.850 1.0 C C10 1 0.847 0.516 0.350 1.0 C C11 1 0.153 0.484 0.650 1.0 O O12 1 0.382 0.027 0.310 1.0 O O13 1 0.618 0.973 0.690 1.0 O O14 1 0.973 0.618 0.190 1.0 O O15 1 0.027 0.382 0.810 1.0 O O16 1 0.551 0.784 0.011 1.0 O O17 1 0.449 0.216 0.989 1.0 O O18 1 0.216 0.449 0.489 1.0 O O19 1 0.784 0.551 0.511 1.0 O O20 1 0.930 0.954 0.043 1.0 O O21 1 0.070 0.046 0.957 1.0 O O22 1 0.046 0.070 0.457 1.0 O O23 1 0.954 0.930 0.543 1.0 O O24 1 0.406 0.594 0.250 1.0 O O25 1 0.594 0.406 0.750 1.0 O O26 1 0.612 0.215 0.137 1.0 O O27 1 0.388 0.785 0.863 1.0 O O28 1 0.785 0.388 0.363 1.0 O O29 1 0.215 0.612 0.637 1.0 [/CIF]

MnOF

P2/m

monoclinic

MnOF is Hydrophilite-derived structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(1), one F(3), and two equivalent F(2) atoms to form MnO3F3 octahedra that share corners with four equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(4)O4F2 octahedra, and edges with two equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent F(1) atoms to form MnO2F4 octahedra that share corners with eight equivalent Mn(4)O4F2 octahedra and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent F(3) atoms to form MnO2F4 octahedra that share corners with eight equivalent Mn(1)O3F3 octahedra and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(1)O3F3 octahedra, and edges with two equivalent Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(3) atoms.

MnOF is Hydrophilite-derived structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(1), one F(3), and two equivalent F(2) atoms to form MnO3F3 octahedra that share corners with four equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(4)O4F2 octahedra, and edges with two equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Mn(1)-O(3) bond length is 1.89 Å. Both Mn(1)-O(1) bond lengths are 1.94 Å. The Mn(1)-F(3) bond length is 2.14 Å. Both Mn(1)-F(2) bond lengths are 2.07 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent F(1) atoms to form MnO2F4 octahedra that share corners with eight equivalent Mn(4)O4F2 octahedra and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. Both Mn(2)-O(2) bond lengths are 1.90 Å. All Mn(2)-F(1) bond lengths are 2.06 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent F(3) atoms to form MnO2F4 octahedra that share corners with eight equivalent Mn(1)O3F3 octahedra and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. Both Mn(3)-O(1) bond lengths are 1.97 Å. All Mn(3)-F(3) bond lengths are 2.10 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(1)O3F3 octahedra, and edges with two equivalent Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. Both Mn(4)-O(2) bond lengths are 1.96 Å. Both Mn(4)-O(3) bond lengths are 1.97 Å. The Mn(4)-F(1) bond length is 2.29 Å. The Mn(4)-F(2) bond length is 2.31 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(3) atoms.

[CIF] data_MnOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.075 _cell_length_b 4.813 _cell_length_c 14.262 _cell_angle_alpha 86.034 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnOF _chemical_formula_sum 'Mn6 O6 F6' _cell_volume 210.574 _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 Mn Mn0 1 0.000 0.093 0.835 1.0 Mn Mn1 1 0.000 0.907 0.165 1.0 Mn Mn2 1 0.000 0.000 0.500 1.0 Mn Mn3 1 0.500 0.500 0.000 1.0 Mn Mn4 1 0.500 0.455 0.333 1.0 Mn Mn5 1 0.500 0.545 0.667 1.0 O O6 1 0.500 0.752 0.103 1.0 O O7 1 0.000 0.720 0.601 1.0 O O8 1 0.000 0.637 0.268 1.0 O O9 1 0.000 0.280 0.399 1.0 O O10 1 0.000 0.363 0.732 1.0 O O11 1 0.500 0.248 0.897 1.0 F F12 1 0.500 0.801 0.436 1.0 F F13 1 0.500 0.879 0.775 1.0 F F14 1 0.000 0.742 0.936 1.0 F F15 1 0.000 0.258 0.064 1.0 F F16 1 0.500 0.121 0.225 1.0 F F17 1 0.500 0.199 0.564 1.0 [/CIF]

Mg6VZnO8

P4/mmm

tetragonal

Mg6VZnO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with four equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Zn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(3)Mg2V2Zn2 octahedra, edges with four equivalent O(2)Mg5V octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one V(1) atom to form OMg5V octahedra that share corners with six equivalent O(2)Mg5V octahedra, edges with four equivalent O(3)Mg2V2Zn2 octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent V(1), and two equivalent Zn(1) atoms to form OMg2V2Zn2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Mg2V2Zn2 octahedra, edges with four equivalent O(3)Mg2V2Zn2 octahedra, edges with four equivalent O(2)Mg5V octahedra, and edges with four equivalent O(1)Mg5Zn octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg2V2Zn2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)Mg5V octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedra are not tilted.

Mg6VZnO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.11 Å. All Mg(1)-O(4) bond lengths are 2.15 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 V(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.10 Å. All Mg(2)-O(4) bond lengths are 2.15 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 V(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Mg(3)-O(3) bond length is 2.15 Å. The Mg(3)-O(4) bond length is 2.13 Å. Both Mg(3)-O(1) bond lengths are 2.15 Å. Both Mg(3)-O(2) bond lengths are 2.15 Å. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with four equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both V(1)-O(2) bond lengths are 2.18 Å. All V(1)-O(3) bond lengths are 2.15 Å. Zn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Zn(1)-O(1) bond lengths are 2.17 Å. All Zn(1)-O(3) bond lengths are 2.15 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(3)Mg2V2Zn2 octahedra, edges with four equivalent O(2)Mg5V octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one V(1) atom to form OMg5V octahedra that share corners with six equivalent O(2)Mg5V octahedra, edges with four equivalent O(3)Mg2V2Zn2 octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent V(1), and two equivalent Zn(1) atoms to form OMg2V2Zn2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Mg2V2Zn2 octahedra, edges with four equivalent O(3)Mg2V2Zn2 octahedra, edges with four equivalent O(2)Mg5V octahedra, and edges with four equivalent O(1)Mg5Zn octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg2V2Zn2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)Mg5V octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Mg6VZnO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.563 _cell_length_b 4.297 _cell_length_c 4.297 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6VZnO8 _chemical_formula_sum 'Mg6 V1 Zn1 O8' _cell_volume 158.126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.000 0.000 1.0 Mg Mg1 1 0.500 0.500 0.500 1.0 Mg Mg2 1 0.251 0.000 0.500 1.0 Mg Mg3 1 0.749 0.000 0.500 1.0 Mg Mg4 1 0.251 0.500 0.000 1.0 Mg Mg5 1 0.749 0.500 0.000 1.0 V V6 1 0.000 0.500 0.500 1.0 Zn Zn7 1 0.000 0.000 0.000 1.0 O O8 1 0.253 0.000 0.000 1.0 O O9 1 0.747 0.000 0.000 1.0 O O10 1 0.255 0.500 0.500 1.0 O O11 1 0.745 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]

FeCrO4

C2/m

monoclinic

FeCrO4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form CrO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-62°. In the second Cr site, Cr(2) is bonded to two equivalent O(3) and two equivalent O(5) atoms to form CrO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-57°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Cr(1)O4 tetrahedra, corners with four equivalent Cr(2)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Cr(2)O4 tetrahedra, corners with four equivalent Cr(1)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Cr(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted edge-sharing OCrFe3 tetrahedra. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one Fe(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Cr(2), one Fe(1), and one Fe(2) atom.

FeCrO4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form CrO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-62°. The Cr(1)-O(1) bond length is 1.85 Å. The Cr(1)-O(2) bond length is 1.73 Å. Both Cr(1)-O(4) bond lengths are 1.68 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(3) and two equivalent O(5) atoms to form CrO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-57°. Both Cr(2)-O(3) bond lengths are 1.68 Å. Both Cr(2)-O(5) bond lengths are 1.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Cr(1)O4 tetrahedra, corners with four equivalent Cr(2)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. The Fe(1)-O(1) bond length is 2.14 Å. The Fe(1)-O(2) bond length is 1.91 Å. Both Fe(1)-O(3) bond lengths are 2.00 Å. Both Fe(1)-O(5) bond lengths are 2.07 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Cr(2)O4 tetrahedra, corners with four equivalent Cr(1)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. Both Fe(2)-O(1) bond lengths are 2.16 Å. Both Fe(2)-O(4) bond lengths are 1.96 Å. Both Fe(2)-O(5) bond lengths are 2.02 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Cr(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted edge-sharing OCrFe3 tetrahedra. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one Fe(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Cr(2), one Fe(1), and one Fe(2) atom.

[CIF] data_CrFeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.792 _cell_length_b 6.792 _cell_length_c 6.834 _cell_angle_alpha 78.011 _cell_angle_beta 78.011 _cell_angle_gamma 84.831 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrFeO4 _chemical_formula_sum 'Cr4 Fe4 O16' _cell_volume 301.273 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.720 0.720 0.412 1.0 Cr Cr1 1 0.742 0.258 0.000 1.0 Cr Cr2 1 0.258 0.742 0.000 1.0 Cr Cr3 1 0.280 0.280 0.588 1.0 Fe Fe4 1 0.796 0.796 0.870 1.0 Fe Fe5 1 0.817 0.183 0.500 1.0 Fe Fe6 1 0.183 0.817 0.500 1.0 Fe Fe7 1 0.204 0.204 0.130 1.0 O O8 1 0.858 0.858 0.543 1.0 O O9 1 0.791 0.791 0.151 1.0 O O10 1 0.793 0.498 0.890 1.0 O O11 1 0.498 0.793 0.890 1.0 O O12 1 0.477 0.797 0.477 1.0 O O13 1 0.797 0.477 0.477 1.0 O O14 1 0.107 0.798 0.804 1.0 O O15 1 0.798 0.107 0.804 1.0 O O16 1 0.893 0.202 0.196 1.0 O O17 1 0.202 0.893 0.196 1.0 O O18 1 0.523 0.203 0.523 1.0 O O19 1 0.203 0.523 0.523 1.0 O O20 1 0.502 0.207 0.110 1.0 O O21 1 0.207 0.502 0.110 1.0 O O22 1 0.209 0.209 0.849 1.0 O O23 1 0.142 0.142 0.457 1.0 [/CIF]

CH3CHO

P1

triclinic

CH3CHO is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of seven dimethyl ether molecules.

CH3CHO is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of seven dimethyl ether molecules.

[CIF] data_H4C2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.549 _cell_length_b 5.352 _cell_length_c 19.196 _cell_angle_alpha 86.699 _cell_angle_beta 87.452 _cell_angle_gamma 81.498 _symmetry_Int_Tables_number 1 _chemical_formula_structural H4C2O _chemical_formula_sum 'H28 C14 O7' _cell_volume 461.074 _cell_formula_units_Z 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.727 0.079 0.408 1.0 H H1 1 0.556 0.186 0.527 1.0 H H2 1 0.160 0.770 0.120 1.0 H H3 1 0.129 0.921 0.717 1.0 H H4 1 0.878 0.156 0.627 1.0 H H5 1 0.118 0.016 0.394 1.0 H H6 1 0.824 0.752 0.739 1.0 H H7 1 0.809 0.869 0.163 1.0 H H8 1 0.769 0.496 0.457 1.0 H H9 1 0.438 0.507 0.683 1.0 H H10 1 0.204 0.054 0.830 1.0 H H11 1 0.555 0.004 0.645 1.0 H H12 1 0.162 0.428 0.451 1.0 H H13 1 0.687 0.695 0.059 1.0 H H14 1 0.534 0.957 0.876 1.0 H H15 1 0.365 0.612 0.357 1.0 H H16 1 0.989 0.964 0.939 1.0 H H17 1 0.274 0.975 0.999 1.0 H H18 1 0.064 0.858 0.264 1.0 H H19 1 0.418 0.701 0.234 1.0 H H20 1 0.649 0.454 0.125 1.0 H H21 1 0.726 0.382 0.980 1.0 H H22 1 0.718 0.366 0.842 1.0 H H23 1 0.642 0.203 0.768 1.0 H H24 1 0.140 0.345 0.716 1.0 H H25 1 0.741 0.127 0.043 1.0 H H26 1 0.591 0.851 0.524 1.0 H H27 1 0.351 0.327 0.315 1.0 C C28 1 0.770 0.992 0.615 1.0 C C29 1 0.879 0.251 0.013 1.0 C C30 1 0.941 0.113 0.428 1.0 C C31 1 0.376 0.125 0.859 1.0 C C32 1 0.247 0.515 0.721 1.0 C C33 1 0.539 0.304 0.813 1.0 C C34 1 0.956 0.397 0.426 1.0 C C35 1 0.195 0.670 0.255 1.0 C C36 1 0.965 0.700 0.147 1.0 C C37 1 0.104 0.094 0.967 1.0 C C38 1 0.229 0.518 0.324 1.0 C C39 1 0.708 0.008 0.538 1.0 C C40 1 0.027 0.752 0.705 1.0 C C41 1 0.812 0.558 0.096 1.0 O O42 1 0.025 0.389 0.059 1.0 O O43 1 0.942 0.510 0.357 1.0 O O44 1 0.347 0.528 0.790 1.0 O O45 1 0.956 0.762 0.634 1.0 O O46 1 0.981 0.004 0.497 1.0 O O47 1 0.050 0.541 0.207 1.0 O O48 1 0.242 0.256 0.918 1.0 [/CIF]

K2UI5

Pnma

orthorhombic

K2UI5 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. U(1) is bonded to one I(2), one I(3), one I(4), and four equivalent I(1) atoms to form distorted edge-sharing UI7 pentagonal bipyramids. There are four inequivalent I sites. In the first I site, I(1) is bonded to two equivalent K(1) and two equivalent U(1) atoms to form distorted IK2U2 trigonal pyramids that share corners with two equivalent I(2)K4U trigonal bipyramids, corners with two equivalent I(4)K4U trigonal bipyramids, corners with four equivalent I(3)K4U trigonal bipyramids, corners with six equivalent I(1)K2U2 trigonal pyramids, an edgeedge with one I(3)K4U trigonal bipyramid, edges with two equivalent I(2)K4U trigonal bipyramids, edges with two equivalent I(4)K4U trigonal bipyramids, and an edgeedge with one I(1)K2U2 trigonal pyramid. In the second I site, I(2) is bonded to four equivalent K(1) and one U(1) atom to form IK4U trigonal bipyramids that share a cornercorner with one I(4)K4U trigonal bipyramid, corners with four equivalent I(2)K4U trigonal bipyramids, corners with four equivalent I(3)K4U trigonal bipyramids, corners with four equivalent I(1)K2U2 trigonal pyramids, an edgeedge with one I(3)K4U trigonal bipyramid, edges with four equivalent I(4)K4U trigonal bipyramids, edges with four equivalent I(1)K2U2 trigonal pyramids, and a faceface with one I(3)K4U trigonal bipyramid. In the third I site, I(3) is bonded to four equivalent K(1) and one U(1) atom to form IK4U trigonal bipyramids that share corners with four equivalent I(2)K4U trigonal bipyramids, corners with five equivalent I(4)K4U trigonal bipyramids, corners with eight equivalent I(1)K2U2 trigonal pyramids, an edgeedge with one I(2)K4U trigonal bipyramid, edges with two equivalent I(3)K4U trigonal bipyramids, edges with two equivalent I(4)K4U trigonal bipyramids, edges with two equivalent I(1)K2U2 trigonal pyramids, and a faceface with one I(2)K4U trigonal bipyramid. In the fourth I site, I(4) is bonded to four equivalent K(1) and one U(1) atom to form distorted IK4U trigonal bipyramids that share a cornercorner with one I(2)K4U trigonal bipyramid, corners with four equivalent I(4)K4U trigonal bipyramids, corners with five equivalent I(3)K4U trigonal bipyramids, corners with four equivalent I(1)K2U2 trigonal pyramids, edges with two equivalent I(3)K4U trigonal bipyramids, edges with four equivalent I(2)K4U trigonal bipyramids, and edges with four equivalent I(1)K2U2 trigonal pyramids.

K2UI5 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. There is one shorter (3.89 Å) and one longer (3.99 Å) K(1)-I(1) bond length. There is one shorter (3.64 Å) and one longer (3.66 Å) K(1)-I(2) bond length. There is one shorter (3.63 Å) and one longer (3.66 Å) K(1)-I(3) bond length. There is one shorter (3.73 Å) and one longer (3.81 Å) K(1)-I(4) bond length. U(1) is bonded to one I(2), one I(3), one I(4), and four equivalent I(1) atoms to form distorted edge-sharing UI7 pentagonal bipyramids. The U(1)-I(2) bond length is 3.18 Å. The U(1)-I(3) bond length is 3.29 Å. The U(1)-I(4) bond length is 3.20 Å. There are two shorter (3.20 Å) and two longer (3.24 Å) U(1)-I(1) bond lengths. There are four inequivalent I sites. In the first I site, I(1) is bonded to two equivalent K(1) and two equivalent U(1) atoms to form distorted IK2U2 trigonal pyramids that share corners with two equivalent I(2)K4U trigonal bipyramids, corners with two equivalent I(4)K4U trigonal bipyramids, corners with four equivalent I(3)K4U trigonal bipyramids, corners with six equivalent I(1)K2U2 trigonal pyramids, an edgeedge with one I(3)K4U trigonal bipyramid, edges with two equivalent I(2)K4U trigonal bipyramids, edges with two equivalent I(4)K4U trigonal bipyramids, and an edgeedge with one I(1)K2U2 trigonal pyramid. In the second I site, I(2) is bonded to four equivalent K(1) and one U(1) atom to form IK4U trigonal bipyramids that share a cornercorner with one I(4)K4U trigonal bipyramid, corners with four equivalent I(2)K4U trigonal bipyramids, corners with four equivalent I(3)K4U trigonal bipyramids, corners with four equivalent I(1)K2U2 trigonal pyramids, an edgeedge with one I(3)K4U trigonal bipyramid, edges with four equivalent I(4)K4U trigonal bipyramids, edges with four equivalent I(1)K2U2 trigonal pyramids, and a faceface with one I(3)K4U trigonal bipyramid. In the third I site, I(3) is bonded to four equivalent K(1) and one U(1) atom to form IK4U trigonal bipyramids that share corners with four equivalent I(2)K4U trigonal bipyramids, corners with five equivalent I(4)K4U trigonal bipyramids, corners with eight equivalent I(1)K2U2 trigonal pyramids, an edgeedge with one I(2)K4U trigonal bipyramid, edges with two equivalent I(3)K4U trigonal bipyramids, edges with two equivalent I(4)K4U trigonal bipyramids, edges with two equivalent I(1)K2U2 trigonal pyramids, and a faceface with one I(2)K4U trigonal bipyramid. In the fourth I site, I(4) is bonded to four equivalent K(1) and one U(1) atom to form distorted IK4U trigonal bipyramids that share a cornercorner with one I(2)K4U trigonal bipyramid, corners with four equivalent I(4)K4U trigonal bipyramids, corners with five equivalent I(3)K4U trigonal bipyramids, corners with four equivalent I(1)K2U2 trigonal pyramids, edges with two equivalent I(3)K4U trigonal bipyramids, edges with four equivalent I(2)K4U trigonal bipyramids, and edges with four equivalent I(1)K2U2 trigonal pyramids.

[CIF] data_K2UI5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.309 _cell_length_b 9.873 _cell_length_c 14.724 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2UI5 _chemical_formula_sum 'K8 U4 I20' _cell_volume 1353.234 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.563 0.005 0.328 1.0 K K1 1 0.937 0.005 0.828 1.0 K K2 1 0.437 0.995 0.672 1.0 K K3 1 0.063 0.995 0.172 1.0 K K4 1 0.063 0.505 0.172 1.0 K K5 1 0.437 0.505 0.672 1.0 K K6 1 0.563 0.495 0.328 1.0 K K7 1 0.937 0.495 0.828 1.0 U U8 1 0.575 0.750 0.004 1.0 U U9 1 0.075 0.250 0.496 1.0 U U10 1 0.425 0.250 0.996 1.0 U U11 1 0.925 0.750 0.504 1.0 I I12 1 0.167 0.956 0.426 1.0 I I13 1 0.159 0.250 0.705 1.0 I I14 1 0.841 0.750 0.295 1.0 I I15 1 0.833 0.044 0.574 1.0 I I16 1 0.667 0.456 0.074 1.0 I I17 1 0.573 0.750 0.506 1.0 I I18 1 0.667 0.044 0.074 1.0 I I19 1 0.927 0.750 0.006 1.0 I I20 1 0.880 0.250 0.318 1.0 I I21 1 0.167 0.544 0.426 1.0 I I22 1 0.380 0.750 0.182 1.0 I I23 1 0.341 0.250 0.205 1.0 I I24 1 0.333 0.956 0.926 1.0 I I25 1 0.427 0.250 0.494 1.0 I I26 1 0.120 0.750 0.682 1.0 I I27 1 0.333 0.544 0.926 1.0 I I28 1 0.620 0.250 0.818 1.0 I I29 1 0.659 0.750 0.795 1.0 I I30 1 0.833 0.456 0.574 1.0 I I31 1 0.073 0.250 0.994 1.0 [/CIF]

CsBO2

R-3c

trigonal

CsBO2 crystallizes in the trigonal R-3c space group. Cs(1) is bonded to two equivalent O(1) and five equivalent O(2) atoms to form a mixture of distorted corner, edge, and face-sharing CsO7 pentagonal bipyramids. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1) and two equivalent B(1) atoms. In the second O site, O(2) is bonded in a single-bond geometry to five equivalent Cs(1) and one B(1) atom.

CsBO2 crystallizes in the trigonal R-3c space group. Cs(1) is bonded to two equivalent O(1) and five equivalent O(2) atoms to form a mixture of distorted corner, edge, and face-sharing CsO7 pentagonal bipyramids. Both Cs(1)-O(1) bond lengths are 3.09 Å. There are a spread of Cs(1)-O(2) bond distances ranging from 3.03-3.26 Å. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. The B(1)-O(2) bond length is 1.32 Å. Both B(1)-O(1) bond lengths are 1.42 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1) and two equivalent B(1) atoms. In the second O site, O(2) is bonded in a single-bond geometry to five equivalent Cs(1) and one B(1) atom.

[CIF] data_CsBO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.380 _cell_length_b 8.380 _cell_length_c 8.380 _cell_angle_alpha 109.475 _cell_angle_beta 109.475 _cell_angle_gamma 109.475 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsBO2 _chemical_formula_sum 'Cs6 B6 O12' _cell_volume 453.007 _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 Cs Cs0 1 0.250 0.809 0.691 1.0 Cs Cs1 1 0.809 0.691 0.250 1.0 Cs Cs2 1 0.750 0.191 0.309 1.0 Cs Cs3 1 0.309 0.750 0.191 1.0 Cs Cs4 1 0.691 0.250 0.809 1.0 Cs Cs5 1 0.191 0.309 0.750 1.0 B B6 1 0.144 0.356 0.250 1.0 B B7 1 0.644 0.750 0.856 1.0 B B8 1 0.750 0.856 0.644 1.0 B B9 1 0.856 0.644 0.750 1.0 B B10 1 0.250 0.144 0.356 1.0 B B11 1 0.356 0.250 0.144 1.0 O O12 1 0.250 0.351 0.149 1.0 O O13 1 0.649 0.851 0.750 1.0 O O14 1 0.750 0.649 0.851 1.0 O O15 1 0.750 0.952 0.548 1.0 O O16 1 0.048 0.452 0.250 1.0 O O17 1 0.452 0.250 0.048 1.0 O O18 1 0.952 0.548 0.750 1.0 O O19 1 0.351 0.149 0.250 1.0 O O20 1 0.851 0.750 0.649 1.0 O O21 1 0.149 0.250 0.351 1.0 O O22 1 0.250 0.048 0.452 1.0 O O23 1 0.548 0.750 0.952 1.0 [/CIF]

YbHfRh2

Fm-3m

cubic

YbHfRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. Hf(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Yb(1) and four equivalent Hf(1) atoms.

YbHfRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Yb(1)-Rh(1) bond lengths are 2.82 Å. Hf(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Hf(1)-Rh(1) bond lengths are 2.82 Å. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Yb(1) and four equivalent Hf(1) atoms.

[CIF] data_YbHfRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.597 _cell_length_b 4.597 _cell_length_c 4.597 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbHfRh2 _chemical_formula_sum 'Yb1 Hf1 Rh2' _cell_volume 68.706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.750 0.750 0.750 1.0 Hf Hf1 1 0.250 0.250 0.250 1.0 Rh Rh2 1 0.000 0.000 0.000 1.0 Rh Rh3 1 0.500 0.500 0.500 1.0 [/CIF]

Fe3Pd

Cmmm

orthorhombic

Fe3Pd crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent Fe(2) and two equivalent Pd(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted body-centered cubic geometry to four equivalent Fe(1) and four equivalent Fe(2) atoms. Pd(1) is bonded in a 4-coordinate geometry to four equivalent Fe(1) atoms.

Fe3Pd crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent Fe(2) and two equivalent Pd(1) atoms. Both Fe(1)-Fe(2) bond lengths are 2.46 Å. Both Fe(1)-Pd(1) bond lengths are 2.63 Å. In the second Fe site, Fe(2) is bonded in a distorted body-centered cubic geometry to four equivalent Fe(1) and four equivalent Fe(2) atoms. All Fe(2)-Fe(2) bond lengths are 2.58 Å. Pd(1) is bonded in a 4-coordinate geometry to four equivalent Fe(1) atoms.

[CIF] data_Fe3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.581 _cell_length_b 2.581 _cell_length_c 8.226 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 109.032 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3Pd _chemical_formula_sum 'Fe3 Pd1' _cell_volume 51.792 _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 0.737 1.0 Fe Fe1 1 0.000 0.000 0.500 1.0 Fe Fe2 1 0.500 0.500 0.263 1.0 Pd Pd3 1 0.000 0.000 0.000 1.0 [/CIF]

TbRe2Al10

Cmcm

orthorhombic

TbRe2Al10 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 14-coordinate geometry to two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), two equivalent Al(8), two equivalent Al(9), and four equivalent Al(2) atoms. In the second Tb site, Tb(2) is bonded in a 20-coordinate geometry to four equivalent Re(1), two equivalent Al(1), two equivalent Al(4), two equivalent Al(5), two equivalent Al(7), four equivalent Al(2), and four equivalent Al(6) atoms. Re(1) is bonded in a 10-coordinate geometry to one Tb(2), one Al(1), one Al(3), one Al(4), one Al(5), one Al(6), one Al(7), one Al(8), one Al(9), and two equivalent Al(2) atoms. There are ten inequivalent Al sites. In the first Al site, Al(6) is bonded in a distorted linear geometry to two equivalent Tb(2); two equivalent Re(1); two Al(1,1); two equivalent Al(2); two equivalent Al(4); and two equivalent Al(7) atoms. In the second Al site, Al(7) is bonded in a 10-coordinate geometry to one Tb(2), two equivalent Re(1), one Al(4), one Al(5), one Al(9), two equivalent Al(2), and two equivalent Al(6) atoms. In the third Al site, Al(1) is bonded in a 12-coordinate geometry to one Tb(2), two equivalent Re(1), one Al(1), two equivalent Al(2), two equivalent Al(4), two equivalent Al(6), and two equivalent Al(9) atoms. In the fourth Al site, Al(8) is bonded in a 2-coordinate geometry to one Tb(1), two equivalent Re(1), two equivalent Al(2), two equivalent Al(3), two equivalent Al(5), and two equivalent Al(9) atoms. In the fifth Al site, Al(2) is bonded in a 12-coordinate geometry to one Tb(1), one Tb(2), two equivalent Re(1), one Al(1), one Al(3), one Al(4), one Al(5), one Al(6), one Al(7), one Al(8), and one Al(9) atom. In the sixth Al site, Al(9) is bonded in a 11-coordinate geometry to one Tb(1), two equivalent Re(1), one Al(4), one Al(7), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(8) atoms. In the seventh Al site, Al(1) is bonded in a 12-coordinate geometry to one Tb(2), two equivalent Re(1), one Al(1), two equivalent Al(2), two equivalent Al(4), two equivalent Al(6), and two equivalent Al(9) atoms. In the eighth Al site, Al(3) is bonded in a 10-coordinate geometry to one Tb(1), two equivalent Re(1), one Al(3), two equivalent Al(2), two equivalent Al(5), and two equivalent Al(8) atoms. In the ninth Al site, Al(4) is bonded in a 12-coordinate geometry to one Tb(1), one Tb(2), two equivalent Re(1), one Al(7), one Al(9), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(6) atoms. In the tenth Al site, Al(5) is bonded in a 12-coordinate geometry to one Tb(1), one Tb(2), two equivalent Re(1), one Al(5), one Al(7), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(8) atoms.

TbRe2Al10 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 14-coordinate geometry to two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), two equivalent Al(8), two equivalent Al(9), and four equivalent Al(2) atoms. Both Tb(1)-Al(3) bond lengths are 3.23 Å. Both Tb(1)-Al(4) bond lengths are 3.17 Å. Both Tb(1)-Al(5) bond lengths are 3.30 Å. Both Tb(1)-Al(8) bond lengths are 3.14 Å. Both Tb(1)-Al(9) bond lengths are 3.20 Å. All Tb(1)-Al(2) bond lengths are 3.24 Å. In the second Tb site, Tb(2) is bonded in a 20-coordinate geometry to four equivalent Re(1), two equivalent Al(1), two equivalent Al(4), two equivalent Al(5), two equivalent Al(7), four equivalent Al(2), and four equivalent Al(6) atoms. All Tb(2)-Re(1) bond lengths are 3.42 Å. Both Tb(2)-Al(1) bond lengths are 3.22 Å. Both Tb(2)-Al(4) bond lengths are 3.21 Å. Both Tb(2)-Al(5) bond lengths are 3.16 Å. Both Tb(2)-Al(7) bond lengths are 3.06 Å. All Tb(2)-Al(2) bond lengths are 3.36 Å. All Tb(2)-Al(6) bond lengths are 3.45 Å. Re(1) is bonded in a 10-coordinate geometry to one Tb(2), one Al(1), one Al(3), one Al(4), one Al(5), one Al(6), one Al(7), one Al(8), one Al(9), and two equivalent Al(2) atoms. The Re(1)-Al(1) bond length is 2.68 Å. The Re(1)-Al(3) bond length is 2.78 Å. The Re(1)-Al(4) bond length is 2.62 Å. The Re(1)-Al(5) bond length is 2.66 Å. The Re(1)-Al(6) bond length is 2.55 Å. The Re(1)-Al(7) bond length is 2.71 Å. The Re(1)-Al(8) bond length is 2.59 Å. The Re(1)-Al(9) bond length is 2.67 Å. There is one shorter (2.59 Å) and one longer (2.60 Å) Re(1)-Al(2) bond length. There are ten inequivalent Al sites. In the first Al site, Al(6) is bonded in a distorted linear geometry to two equivalent Tb(2); two equivalent Re(1); two Al(1,1); two equivalent Al(2); two equivalent Al(4); and two equivalent Al(7) atoms. Both Al(6)-Al(1,1) bond lengths are 2.74 Å. Both Al(6)-Al(2) bond lengths are 2.67 Å. Both Al(6)-Al(4) bond lengths are 2.68 Å. Both Al(6)-Al(7) bond lengths are 2.84 Å. In the second Al site, Al(7) is bonded in a 10-coordinate geometry to one Tb(2), two equivalent Re(1), one Al(4), one Al(5), one Al(9), two equivalent Al(2), and two equivalent Al(6) atoms. The Al(7)-Al(4) bond length is 3.02 Å. The Al(7)-Al(5) bond length is 2.66 Å. The Al(7)-Al(9) bond length is 2.68 Å. Both Al(7)-Al(2) bond lengths are 2.95 Å. In the third Al site, Al(1) is bonded in a 12-coordinate geometry to one Tb(2), two equivalent Re(1), one Al(1), two equivalent Al(2), two equivalent Al(4), two equivalent Al(6), and two equivalent Al(9) atoms. The Al(1)-Al(1) bond length is 2.75 Å. Both Al(1)-Al(2) bond lengths are 2.94 Å. Both Al(1)-Al(4) bond lengths are 2.94 Å. Both Al(1)-Al(9) bond lengths are 2.93 Å. In the fourth Al site, Al(8) is bonded in a 2-coordinate geometry to one Tb(1), two equivalent Re(1), two equivalent Al(2), two equivalent Al(3), two equivalent Al(5), and two equivalent Al(9) atoms. Both Al(8)-Al(2) bond lengths are 2.65 Å. There is one shorter (2.63 Å) and one longer (2.88 Å) Al(8)-Al(3) bond length. Both Al(8)-Al(5) bond lengths are 2.91 Å. Both Al(8)-Al(9) bond lengths are 2.80 Å. In the fifth Al site, Al(2) is bonded in a 12-coordinate geometry to one Tb(1), one Tb(2), two equivalent Re(1), one Al(1), one Al(3), one Al(4), one Al(5), one Al(6), one Al(7), one Al(8), and one Al(9) atom. The Al(2)-Al(3) bond length is 2.82 Å. The Al(2)-Al(4) bond length is 2.77 Å. The Al(2)-Al(5) bond length is 2.75 Å. The Al(2)-Al(9) bond length is 2.88 Å. In the sixth Al site, Al(9) is bonded in a 11-coordinate geometry to one Tb(1), two equivalent Re(1), one Al(4), one Al(7), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(8) atoms. The Al(9)-Al(4) bond length is 2.60 Å. In the seventh Al site, Al(1) is bonded in a 12-coordinate geometry to one Tb(2), two equivalent Re(1), one Al(1), two equivalent Al(2), two equivalent Al(4), two equivalent Al(6), and two equivalent Al(9) atoms. The Al(1)-Tb(2) bond length is 3.22 Å. Both Al(1)-Re(1) bond lengths are 2.68 Å. The Al(1)-Al(1) bond length is 2.75 Å. Both Al(1)-Al(2) bond lengths are 2.94 Å. Both Al(1)-Al(4) bond lengths are 2.94 Å. Both Al(1)-Al(9) bond lengths are 2.93 Å. In the eighth Al site, Al(3) is bonded in a 10-coordinate geometry to one Tb(1), two equivalent Re(1), one Al(3), two equivalent Al(2), two equivalent Al(5), and two equivalent Al(8) atoms. The Al(3)-Al(3) bond length is 2.75 Å. Both Al(3)-Al(5) bond lengths are 2.85 Å. In the ninth Al site, Al(4) is bonded in a 12-coordinate geometry to one Tb(1), one Tb(2), two equivalent Re(1), one Al(7), one Al(9), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(6) atoms. In the tenth Al site, Al(5) is bonded in a 12-coordinate geometry to one Tb(1), one Tb(2), two equivalent Re(1), one Al(5), one Al(7), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(8) atoms. The Al(5)-Al(5) bond length is 2.71 Å.

[CIF] data_Tb(Al5Re)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.906 _cell_length_b 6.906 _cell_length_c 17.990 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 96.447 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb(Al5Re)2 _chemical_formula_sum 'Tb4 Al40 Re8' _cell_volume 852.574 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.256 0.744 0.750 1.0 Tb Tb1 1 0.744 0.256 0.250 1.0 Tb Tb2 1 0.000 0.000 0.500 1.0 Tb Tb3 1 0.000 0.000 0.000 1.0 Al Al4 1 0.350 0.350 0.500 1.0 Al Al5 1 0.650 0.650 0.500 1.0 Al Al6 1 0.650 0.650 0.000 1.0 Al Al7 1 0.350 0.350 0.000 1.0 Al Al8 1 0.907 0.652 0.630 1.0 Al Al9 1 0.093 0.348 0.370 1.0 Al Al10 1 0.093 0.348 0.130 1.0 Al Al11 1 0.348 0.093 0.870 1.0 Al Al12 1 0.907 0.652 0.870 1.0 Al Al13 1 0.652 0.907 0.130 1.0 Al Al14 1 0.652 0.907 0.370 1.0 Al Al15 1 0.348 0.093 0.630 1.0 Al Al16 1 0.910 0.389 0.750 1.0 Al Al17 1 0.090 0.611 0.250 1.0 Al Al18 1 0.611 0.090 0.750 1.0 Al Al19 1 0.389 0.910 0.250 1.0 Al Al20 1 0.717 0.283 0.074 1.0 Al Al21 1 0.283 0.717 0.926 1.0 Al Al22 1 0.283 0.717 0.574 1.0 Al Al23 1 0.717 0.283 0.426 1.0 Al Al24 1 0.965 0.035 0.675 1.0 Al Al25 1 0.035 0.965 0.325 1.0 Al Al26 1 0.035 0.965 0.175 1.0 Al Al27 1 0.965 0.035 0.825 1.0 Al Al28 1 0.000 0.500 0.500 1.0 Al Al29 1 0.000 0.500 0.000 1.0 Al Al30 1 0.500 0.000 0.000 1.0 Al Al31 1 0.500 0.000 0.500 1.0 Al Al32 1 0.750 0.250 0.592 1.0 Al Al33 1 0.250 0.750 0.408 1.0 Al Al34 1 0.250 0.750 0.092 1.0 Al Al35 1 0.750 0.250 0.908 1.0 Al Al36 1 0.267 0.291 0.750 1.0 Al Al37 1 0.733 0.709 0.250 1.0 Al Al38 1 0.709 0.733 0.750 1.0 Al Al39 1 0.291 0.267 0.250 1.0 Al Al40 1 0.505 0.495 0.643 1.0 Al Al41 1 0.495 0.505 0.357 1.0 Al Al42 1 0.495 0.505 0.143 1.0 Al Al43 1 0.505 0.495 0.857 1.0 Re Re44 1 0.130 0.374 0.621 1.0 Re Re45 1 0.870 0.626 0.379 1.0 Re Re46 1 0.870 0.626 0.121 1.0 Re Re47 1 0.626 0.870 0.879 1.0 Re Re48 1 0.130 0.374 0.879 1.0 Re Re49 1 0.374 0.130 0.121 1.0 Re Re50 1 0.374 0.130 0.379 1.0 Re Re51 1 0.626 0.870 0.621 1.0 [/CIF]

BaTi(PO4)2

C2/m

monoclinic

BaTi(PO4)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent O(2) and six equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom.

BaTi(PO4)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent O(2) and six equivalent O(1) atoms. All Ba(1)-O(2) bond lengths are 2.85 Å. There are two shorter (2.81 Å) and four longer (3.14 Å) Ba(1)-O(1) bond lengths. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Both Ti(1)-O(3) bond lengths are 1.91 Å. All Ti(1)-O(2) bond lengths are 1.99 Å. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.55 Å. Both P(1)-O(2) bond lengths are 1.56 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 Ba(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom.

[CIF] data_BaTi(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.916 _cell_length_b 4.916 _cell_length_c 7.841 _cell_angle_alpha 86.509 _cell_angle_beta 86.509 _cell_angle_gamma 64.644 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTi(PO4)2 _chemical_formula_sum 'Ba1 Ti1 P2 O8' _cell_volume 170.778 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.500 1.0 Ti Ti1 1 0.000 0.000 0.000 1.0 P P2 1 0.367 0.367 0.794 1.0 P P3 1 0.633 0.633 0.206 1.0 O O4 1 0.314 0.314 0.612 1.0 O O5 1 0.686 0.686 0.388 1.0 O O6 1 0.713 0.232 0.820 1.0 O O7 1 0.287 0.768 0.180 1.0 O O8 1 0.768 0.287 0.180 1.0 O O9 1 0.232 0.713 0.820 1.0 O O10 1 0.226 0.226 0.935 1.0 O O11 1 0.774 0.774 0.065 1.0 [/CIF]

Mg14YCu

Amm2

orthorhombic

Mg14YCu crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)YMg11 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(6)YMg11 cuboctahedra, faces with two equivalent Y(1)Mg10Cu2 cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Y(1)Mg10Cu2 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(6)YMg11 cuboctahedra. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(5), two equivalent Mg(6), two equivalent Y(1), and one Cu(1) atom. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Y(1)Mg10Cu2 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)YMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with two equivalent Mg(6)YMg11 cuboctahedra. In the fifth Mg site, Mg(5) is bonded in a 12-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), one Y(1), and one Cu(1) atom. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one Y(1) atom to form distorted MgYMg11 cuboctahedra that share corners with six equivalent Mg(6)YMg11 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Y(1)Mg10Cu2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Y(1)Mg10Cu2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(6)YMg11 cuboctahedra, and faces with three equivalent Mg(2)Mg12 cuboctahedra. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(6), four equivalent Mg(5), and one Cu(1) atom. Y(1) is bonded to two equivalent Mg(6), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Cu(1) atoms to form distorted YMg10Cu2 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Y(1)Mg10Cu2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)YMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, and faces with two equivalent Mg(6)YMg11 cuboctahedra. Cu(1) is bonded in a 10-coordinate geometry to two equivalent Mg(3), two equivalent Mg(7), four equivalent Mg(5), and two equivalent Y(1) atoms.

Mg14YCu crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)YMg11 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(6)YMg11 cuboctahedra, faces with two equivalent Y(1)Mg10Cu2 cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.12 Å. Both Mg(1)-Mg(6) bond lengths are 3.12 Å. There are two shorter (3.21 Å) and two longer (3.27 Å) Mg(1)-Mg(4) bond lengths. All Mg(1)-Mg(5) bond lengths are 3.15 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Y(1)Mg10Cu2 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(6)YMg11 cuboctahedra. Both Mg(2)-Mg(7) bond lengths are 3.31 Å. There are two shorter (3.21 Å) and two longer (3.27 Å) Mg(2)-Mg(4) bond lengths. All Mg(2)-Mg(5) bond lengths are 3.16 Å. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(5), two equivalent Mg(6), two equivalent Y(1), and one Cu(1) atom. Both Mg(3)-Mg(5) bond lengths are 3.05 Å. Both Mg(3)-Mg(6) bond lengths are 3.26 Å. There is one shorter (3.22 Å) and one longer (3.26 Å) Mg(3)-Y(1) bond length. The Mg(3)-Cu(1) bond length is 2.83 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Y(1)Mg10Cu2 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)YMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with two equivalent Mg(6)YMg11 cuboctahedra. There is one shorter (3.06 Å) and one longer (3.17 Å) Mg(4)-Mg(4) bond length. Both Mg(4)-Mg(5) bond lengths are 3.16 Å. Both Mg(4)-Mg(6) bond lengths are 3.08 Å. Both Mg(4)-Mg(7) bond lengths are 3.41 Å. In the fifth Mg site, Mg(5) is bonded in a 12-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), one Y(1), and one Cu(1) atom. There is one shorter (3.10 Å) and one longer (3.13 Å) Mg(5)-Mg(5) bond length. There is one shorter (3.21 Å) and one longer (3.27 Å) Mg(5)-Mg(6) bond length. There is one shorter (3.14 Å) and one longer (3.36 Å) Mg(5)-Mg(7) bond length. The Mg(5)-Y(1) bond length is 3.22 Å. The Mg(5)-Cu(1) bond length is 3.09 Å. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one Y(1) atom to form distorted MgYMg11 cuboctahedra that share corners with six equivalent Mg(6)YMg11 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Y(1)Mg10Cu2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Y(1)Mg10Cu2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(6)YMg11 cuboctahedra, and faces with three equivalent Mg(2)Mg12 cuboctahedra. Both Mg(6)-Mg(7) bond lengths are 3.14 Å. The Mg(6)-Y(1) bond length is 3.15 Å. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(6), four equivalent Mg(5), and one Cu(1) atom. The Mg(7)-Cu(1) bond length is 3.01 Å. Y(1) is bonded to two equivalent Mg(6), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Cu(1) atoms to form distorted YMg10Cu2 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Y(1)Mg10Cu2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)YMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, and faces with two equivalent Mg(6)YMg11 cuboctahedra. Both Y(1)-Cu(1) bond lengths are 3.14 Å. Cu(1) is bonded in a 10-coordinate geometry to two equivalent Mg(3), two equivalent Mg(7), four equivalent Mg(5), and two equivalent Y(1) atoms.

[CIF] data_YMg14Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.478 _cell_length_b 6.231 _cell_length_c 10.251 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 118.746 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg14Cu _chemical_formula_sum 'Y1 Mg14 Cu1' _cell_volume 362.745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.132 0.316 0.125 1.0 Mg Mg1 1 0.169 0.335 0.625 1.0 Mg Mg2 1 0.162 0.831 0.625 1.0 Mg Mg3 1 0.628 0.303 0.125 1.0 Mg Mg4 1 0.665 0.337 0.625 1.0 Mg Mg5 1 0.628 0.826 0.125 1.0 Mg Mg6 1 0.665 0.828 0.625 1.0 Mg Mg7 1 0.339 0.169 0.375 1.0 Mg Mg8 1 0.339 0.169 0.875 1.0 Mg Mg9 1 0.339 0.670 0.375 1.0 Mg Mg10 1 0.339 0.670 0.875 1.0 Mg Mg11 1 0.833 0.166 0.384 1.0 Mg Mg12 1 0.833 0.166 0.866 1.0 Mg Mg13 1 0.861 0.680 0.349 1.0 Mg Mg14 1 0.861 0.680 0.901 1.0 Cu Cu15 1 0.205 0.853 0.125 1.0 [/CIF]

SrPuO4

R-3m

trigonal

SrPuO4 crystallizes in the trigonal R-3m space group. Sr(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. Pu(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to three equivalent Sr(1) and one Pu(1) atom to form distorted OSr3Pu tetrahedra that share corners with six equivalent O(1)SrPu3 tetrahedra, corners with ten equivalent O(2)Sr3Pu tetrahedra, edges with three equivalent O(2)Sr3Pu tetrahedra, and edges with three equivalent O(1)SrPu3 tetrahedra. In the second O site, O(1) is bonded to one Sr(1) and three equivalent Pu(1) atoms to form OSrPu3 tetrahedra that share corners with six equivalent O(2)Sr3Pu tetrahedra, corners with ten equivalent O(1)SrPu3 tetrahedra, edges with three equivalent O(2)Sr3Pu tetrahedra, and edges with three equivalent O(1)SrPu3 tetrahedra.

SrPuO4 crystallizes in the trigonal R-3m space group. Sr(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. Both Sr(1)-O(1) bond lengths are 2.59 Å. All Sr(1)-O(2) bond lengths are 2.52 Å. Pu(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Both Pu(1)-O(2) bond lengths are 1.95 Å. All Pu(1)-O(1) bond lengths are 2.32 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded to three equivalent Sr(1) and one Pu(1) atom to form distorted OSr3Pu tetrahedra that share corners with six equivalent O(1)SrPu3 tetrahedra, corners with ten equivalent O(2)Sr3Pu tetrahedra, edges with three equivalent O(2)Sr3Pu tetrahedra, and edges with three equivalent O(1)SrPu3 tetrahedra. In the second O site, O(1) is bonded to one Sr(1) and three equivalent Pu(1) atoms to form OSrPu3 tetrahedra that share corners with six equivalent O(2)Sr3Pu tetrahedra, corners with ten equivalent O(1)SrPu3 tetrahedra, edges with three equivalent O(2)Sr3Pu tetrahedra, and edges with three equivalent O(1)SrPu3 tetrahedra.

[CIF] data_SrPuO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.512 _cell_length_b 6.512 _cell_length_c 6.512 _cell_angle_alpha 35.200 _cell_angle_beta 35.200 _cell_angle_gamma 35.200 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrPuO4 _chemical_formula_sum 'Sr1 Pu1 O4' _cell_volume 81.969 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.500 0.500 0.500 1.0 Pu Pu1 1 0.000 0.000 0.000 1.0 O O2 1 0.641 0.641 0.641 1.0 O O3 1 0.359 0.359 0.359 1.0 O O4 1 0.107 0.107 0.107 1.0 O O5 1 0.893 0.893 0.893 1.0 [/CIF]

Li3Mn2O5

P-1

triclinic

Li3Mn2O5 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Mn site, Mn(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, and edges with four equivalent O(5)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(4), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with three equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(4), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with three equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(4)Li3Mn3 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, and edges with three equivalent O(5)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with four equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.

Li3Mn2O5 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Both Li(1)-O(1) bond lengths are 2.14 Å. Both Li(1)-O(4) bond lengths are 2.10 Å. Both Li(1)-O(5) bond lengths are 2.38 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. Both Li(2)-O(1) bond lengths are 2.23 Å. Both Li(2)-O(3) bond lengths are 2.07 Å. Both Li(2)-O(5) bond lengths are 2.05 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. The Li(3)-O(1) bond length is 2.11 Å. The Li(3)-O(2) bond length is 2.26 Å. The Li(3)-O(3) bond length is 2.11 Å. The Li(3)-O(4) bond length is 2.13 Å. There is one shorter (2.08 Å) and one longer (2.09 Å) Li(3)-O(5) bond length. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. The Li(4)-O(1) bond length is 2.14 Å. The Li(4)-O(4) bond length is 2.14 Å. There is one shorter (2.09 Å) and one longer (2.10 Å) Li(4)-O(2) bond length. There is one shorter (2.06 Å) and one longer (2.43 Å) Li(4)-O(3) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. The Mn(1)-O(2) bond length is 1.93 Å. The Mn(1)-O(3) bond length is 1.97 Å. The Mn(1)-O(4) bond length is 1.95 Å. The Mn(1)-O(5) bond length is 1.96 Å. Both Mn(1)-O(1) bond lengths are 1.94 Å. In the second Mn site, Mn(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. The Mn(2)-O(3) bond length is 1.93 Å. The Mn(2)-O(5) bond length is 1.94 Å. There is one shorter (1.98 Å) and one longer (2.20 Å) Mn(2)-O(2) bond length. There is one shorter (2.01 Å) and one longer (2.23 Å) Mn(2)-O(4) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, and edges with four equivalent O(5)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(4), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with three equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(4), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with three equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(4)Li3Mn3 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, and edges with three equivalent O(5)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with four equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.

[CIF] data_Li3Mn2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.242 _cell_length_b 5.939 _cell_length_c 6.507 _cell_angle_alpha 75.520 _cell_angle_beta 95.681 _cell_angle_gamma 70.388 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Mn2O5 _chemical_formula_sum 'Li6 Mn4 O10' _cell_volume 180.994 _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 0.600 0.300 0.200 1.0 Li Li1 1 0.600 0.800 0.200 1.0 Li Li2 1 0.209 0.095 0.389 1.0 Li Li3 1 0.991 0.505 0.011 1.0 Li Li4 1 0.391 0.698 0.800 1.0 Li Li5 1 0.809 0.902 0.601 1.0 Mn Mn6 1 0.199 0.601 0.398 1.0 Mn Mn7 1 0.799 0.403 0.599 1.0 Mn Mn8 1 0.001 0.999 0.002 1.0 Mn Mn9 1 0.401 0.197 0.801 1.0 O O10 1 0.927 0.940 0.292 1.0 O O11 1 0.273 0.660 0.108 1.0 O O12 1 0.121 0.544 0.687 1.0 O O13 1 0.079 0.056 0.713 1.0 O O14 1 0.486 0.718 0.497 1.0 O O15 1 0.714 0.882 0.903 1.0 O O16 1 0.722 0.338 0.900 1.0 O O17 1 0.478 0.262 0.500 1.0 O O18 1 0.276 0.139 0.074 1.0 O O19 1 0.924 0.461 0.326 1.0 [/CIF]

TbMn12

I4/mmm

tetragonal

TbMn12 crystallizes in the tetragonal I4/mmm space group. Tb(1) is bonded in a 20-coordinate geometry to four equivalent Mn(2), eight equivalent Mn(1), and eight equivalent Mn(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Tb(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form a mixture of face, corner, and edge-sharing MnTb2Mn10 cuboctahedra. In the second Mn site, Mn(3) is bonded to two equivalent Tb(1), two equivalent Mn(3), four equivalent Mn(1), and four equivalent Mn(2) atoms to form a mixture of distorted face, corner, and edge-sharing MnTb2Mn10 cuboctahedra. In the third Mn site, Mn(2) is bonded in a 14-coordinate geometry to one Tb(1), four equivalent Mn(1), four equivalent Mn(3), and five equivalent Mn(2) atoms.

TbMn12 crystallizes in the tetragonal I4/mmm space group. Tb(1) is bonded in a 20-coordinate geometry to four equivalent Mn(2), eight equivalent Mn(1), and eight equivalent Mn(3) atoms. All Tb(1)-Mn(2) bond lengths are 3.02 Å. All Tb(1)-Mn(1) bond lengths are 3.17 Å. All Tb(1)-Mn(3) bond lengths are 3.00 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Tb(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form a mixture of face, corner, and edge-sharing MnTb2Mn10 cuboctahedra. Both Mn(1)-Mn(1) bond lengths are 2.32 Å. All Mn(1)-Mn(2) bond lengths are 2.56 Å. All Mn(1)-Mn(3) bond lengths are 2.39 Å. In the second Mn site, Mn(3) is bonded to two equivalent Tb(1), two equivalent Mn(3), four equivalent Mn(1), and four equivalent Mn(2) atoms to form a mixture of distorted face, corner, and edge-sharing MnTb2Mn10 cuboctahedra. Both Mn(3)-Mn(3) bond lengths are 2.70 Å. There are two shorter (2.54 Å) and two longer (2.57 Å) Mn(3)-Mn(2) bond lengths. In the third Mn site, Mn(2) is bonded in a 14-coordinate geometry to one Tb(1), four equivalent Mn(1), four equivalent Mn(3), and five equivalent Mn(2) atoms. There is one shorter (2.31 Å) and four longer (2.84 Å) Mn(2)-Mn(2) bond lengths.

[CIF] data_TbMn12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.341 _cell_length_b 6.341 _cell_length_c 6.341 _cell_angle_alpha 97.687 _cell_angle_beta 97.687 _cell_angle_gamma 137.094 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbMn12 _chemical_formula_sum 'Tb1 Mn12' _cell_volume 161.524 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.000 0.000 0.000 1.0 Mn Mn1 1 0.500 0.500 0.500 1.0 Mn Mn2 1 0.000 0.000 0.500 1.0 Mn Mn3 1 0.500 1.000 0.000 1.0 Mn Mn4 1 1.000 0.500 0.000 1.0 Mn Mn5 1 0.000 0.361 0.361 1.0 Mn Mn6 1 0.000 0.639 0.639 1.0 Mn Mn7 1 0.639 0.000 0.639 1.0 Mn Mn8 1 0.361 0.000 0.361 1.0 Mn Mn9 1 0.500 0.271 0.771 1.0 Mn Mn10 1 0.500 0.729 0.229 1.0 Mn Mn11 1 0.729 0.500 0.229 1.0 Mn Mn12 1 0.271 0.500 0.771 1.0 [/CIF]

HoNi4Au

F-43m

cubic

HoNi4Au is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. Ho(1) is bonded in a 16-coordinate geometry to twelve equivalent Ni(1) and four equivalent Au(1) atoms. Ni(1) is bonded to three equivalent Ho(1), six equivalent Ni(1), and three equivalent Au(1) atoms to form a mixture of face, corner, and edge-sharing NiHo3Ni6Au3 cuboctahedra. Au(1) is bonded in a 16-coordinate geometry to four equivalent Ho(1) and twelve equivalent Ni(1) atoms.

HoNi4Au is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. Ho(1) is bonded in a 16-coordinate geometry to twelve equivalent Ni(1) and four equivalent Au(1) atoms. All Ho(1)-Ni(1) bond lengths are 2.86 Å. All Ho(1)-Au(1) bond lengths are 2.98 Å. Ni(1) is bonded to three equivalent Ho(1), six equivalent Ni(1), and three equivalent Au(1) atoms to form a mixture of face, corner, and edge-sharing NiHo3Ni6Au3 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.45 Å) Ni(1)-Ni(1) bond lengths. All Ni(1)-Au(1) bond lengths are 2.85 Å. Au(1) is bonded in a 16-coordinate geometry to four equivalent Ho(1) and twelve equivalent Ni(1) atoms.

[CIF] data_HoNi4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.869 _cell_length_b 4.869 _cell_length_c 4.869 _cell_angle_alpha 60.005 _cell_angle_beta 60.005 _cell_angle_gamma 60.005 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoNi4Au _chemical_formula_sum 'Ho1 Ni4 Au1' _cell_volume 81.615 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.000 1.000 0.000 1.0 Ni Ni1 1 0.624 0.624 0.128 1.0 Ni Ni2 1 0.624 0.128 0.624 1.0 Ni Ni3 1 0.128 0.624 0.624 1.0 Ni Ni4 1 0.624 0.624 0.624 1.0 Au Au5 1 0.250 0.250 0.250 1.0 [/CIF]

Au

Cmcm

orthorhombic

Au is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. Au(1) is bonded to twelve equivalent Au(1) atoms to form a mixture of corner, face, and edge-sharing AuAu12 cuboctahedra.

Au is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. Au(1) is bonded to twelve equivalent Au(1) atoms to form a mixture of corner, face, and edge-sharing AuAu12 cuboctahedra. There are a spread of Au(1)-Au(1) bond distances ranging from 2.82-2.97 Å.

[CIF] data_Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.823 _cell_length_b 2.920 _cell_length_c 4.893 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 118.906 _symmetry_Int_Tables_number 1 _chemical_formula_structural Au _chemical_formula_sum Au2 _cell_volume 35.301 _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 Au Au0 1 0.335 0.669 0.250 1.0 Au Au1 1 0.665 0.331 0.750 1.0 [/CIF]

LiTi2Ni(PO5)2

P2_1/c

monoclinic

LiTi2Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 64°. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, a faceface with one Li(1)O6 octahedra, and a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-64°. Ni(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-58°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ti(1), one Ni(1), and one P(1) atom.

LiTi2Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 64°. Both Li(1)-O(1) bond lengths are 2.11 Å. Both Li(1)-O(2) bond lengths are 2.18 Å. Both Li(1)-O(4) bond lengths are 2.27 Å. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, a faceface with one Li(1)O6 octahedra, and a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-64°. The Ti(1)-O(1) bond length is 2.00 Å. The Ti(1)-O(3) bond length is 1.93 Å. The Ti(1)-O(4) bond length is 2.18 Å. The Ti(1)-O(5) bond length is 2.08 Å. There is one shorter (1.81 Å) and one longer (2.18 Å) Ti(1)-O(2) bond length. Ni(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Ni(1)-O(2) bond lengths are 2.08 Å. Both Ni(1)-O(4) bond lengths are 2.17 Å. Both Ni(1)-O(5) bond lengths are 2.06 Å. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-58°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.55 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ti(1), one Ni(1), and one P(1) atom.

[CIF] data_LiTi2Ni(PO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.421 _cell_length_b 6.516 _cell_length_c 7.405 _cell_angle_alpha 89.982 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTi2Ni(PO5)2 _chemical_formula_sum 'Li2 Ti4 Ni2 P4 O20' _cell_volume 358.054 _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 0.500 0.000 0.500 1.0 Li Li1 1 0.000 0.000 0.000 1.0 Ti Ti2 1 0.782 0.246 0.661 1.0 Ti Ti3 1 0.718 0.246 0.161 1.0 Ti Ti4 1 0.282 0.754 0.839 1.0 Ti Ti5 1 0.218 0.754 0.339 1.0 Ni Ni6 1 0.500 0.500 0.500 1.0 Ni Ni7 1 0.000 0.500 0.000 1.0 P P8 1 0.369 0.251 0.874 1.0 P P9 1 0.131 0.251 0.374 1.0 P P10 1 0.869 0.749 0.626 1.0 P P11 1 0.631 0.749 0.126 1.0 O O12 1 0.248 0.057 0.869 1.0 O O13 1 0.252 0.057 0.369 1.0 O O14 1 0.848 0.260 0.897 1.0 O O15 1 0.016 0.251 0.546 1.0 O O16 1 0.652 0.260 0.397 1.0 O O17 1 0.484 0.251 0.046 1.0 O O18 1 0.491 0.260 0.703 1.0 O O19 1 0.009 0.260 0.203 1.0 O O20 1 0.242 0.440 0.873 1.0 O O21 1 0.258 0.440 0.373 1.0 O O22 1 0.742 0.560 0.627 1.0 O O23 1 0.758 0.560 0.127 1.0 O O24 1 0.991 0.740 0.797 1.0 O O25 1 0.509 0.740 0.297 1.0 O O26 1 0.516 0.749 0.954 1.0 O O27 1 0.348 0.740 0.603 1.0 O O28 1 0.984 0.749 0.454 1.0 O O29 1 0.152 0.740 0.103 1.0 O O30 1 0.748 0.943 0.631 1.0 O O31 1 0.752 0.943 0.131 1.0 [/CIF]

UP2O7

Pca2_1

orthorhombic

UP2O7 crystallizes in the orthorhombic Pca2_1 space group. U(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form UO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent U(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent U(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a linear geometry to one U(1) and one P(2) atom. In the third O site, O(3) is bonded in a linear geometry to one U(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one U(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one U(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one U(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one U(1) and one P(1) atom.

UP2O7 crystallizes in the orthorhombic Pca2_1 space group. U(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form UO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The U(1)-O(2) bond length is 2.23 Å. The U(1)-O(3) bond length is 2.26 Å. The U(1)-O(4) bond length is 2.24 Å. The U(1)-O(5) bond length is 2.25 Å. The U(1)-O(6) bond length is 2.24 Å. The U(1)-O(7) bond length is 2.25 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent U(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-14°. The P(1)-O(1) bond length is 1.59 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent U(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-12°. The P(2)-O(1) bond length is 1.59 Å. The P(2)-O(2) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.53 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a linear geometry to one U(1) and one P(2) atom. In the third O site, O(3) is bonded in a linear geometry to one U(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one U(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one U(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one U(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one U(1) and one P(1) atom.

[CIF] data_UP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.878 _cell_length_b 8.878 _cell_length_c 8.889 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UP2O7 _chemical_formula_sum 'U4 P8 O28' _cell_volume 700.610 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.994 0.495 0.750 1.0 U U1 1 0.494 0.005 0.750 1.0 U U2 1 0.994 0.995 0.250 1.0 U U3 1 0.494 0.505 0.250 1.0 P P4 1 0.097 0.393 0.351 1.0 P P5 1 0.393 0.403 0.852 1.0 P P6 1 0.597 0.107 0.351 1.0 P P7 1 0.893 0.097 0.852 1.0 P P8 1 0.393 0.903 0.148 1.0 P P9 1 0.097 0.893 0.649 1.0 P P10 1 0.893 0.597 0.148 1.0 P P11 1 0.597 0.607 0.649 1.0 O O12 1 0.974 0.474 0.250 1.0 O O13 1 0.225 0.435 0.831 1.0 O O14 1 0.253 0.454 0.310 1.0 O O15 1 0.053 0.428 0.514 1.0 O O16 1 0.446 0.432 0.013 1.0 O O17 1 0.936 0.253 0.795 1.0 O O18 1 0.580 0.275 0.313 1.0 O O19 1 0.436 0.247 0.795 1.0 O O20 1 0.080 0.225 0.313 1.0 O O21 1 0.946 0.068 0.013 1.0 O O22 1 0.553 0.072 0.514 1.0 O O23 1 0.725 0.065 0.831 1.0 O O24 1 0.753 0.046 0.310 1.0 O O25 1 0.474 0.026 0.250 1.0 O O26 1 0.974 0.974 0.750 1.0 O O27 1 0.225 0.935 0.169 1.0 O O28 1 0.253 0.954 0.690 1.0 O O29 1 0.446 0.932 0.987 1.0 O O30 1 0.053 0.928 0.486 1.0 O O31 1 0.936 0.753 0.205 1.0 O O32 1 0.580 0.775 0.687 1.0 O O33 1 0.436 0.747 0.205 1.0 O O34 1 0.080 0.725 0.687 1.0 O O35 1 0.946 0.568 0.987 1.0 O O36 1 0.553 0.572 0.486 1.0 O O37 1 0.753 0.546 0.690 1.0 O O38 1 0.725 0.565 0.169 1.0 O O39 1 0.474 0.526 0.750 1.0 [/CIF]

Mn8O13F3

P1

triclinic

Mn8O13F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(9), and one F(2) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(5)O5F octahedra, and edges with two equivalent Mn(7)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(5)O5F octahedra, and edges with two equivalent Mn(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-56°. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), one O(13), one O(2), one O(3), and one F(3) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(7)O5F octahedra, corners with two equivalent Mn(8)O5F octahedra, and edges with two equivalent Mn(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(5), one O(6), one O(7), one O(8), and one F(2) atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(4), one O(6), one O(7), one O(8), and one F(2) atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(13), one O(2), one O(9), one F(1), and one F(3) atom to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the seventh Mn site, Mn(7) is bonded to one O(10), one O(3), one O(5), one O(7), one O(9), and one F(3) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(5)O5F octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the eighth Mn site, Mn(8) is bonded to one O(11), one O(12), one O(13), one O(4), one O(8), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(5)O5F octahedra, and edges with two equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 44-55°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(7) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(7) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(4), one Mn(5), and one Mn(7) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(4), one Mn(5), and one Mn(8) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(1), one Mn(6), and one Mn(7) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(7) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Mn(3), one Mn(6), and one Mn(8) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(6), and one Mn(8) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(6), and one Mn(7) atom.

Mn8O13F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(9), and one F(2) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(5)O5F octahedra, and edges with two equivalent Mn(7)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-58°. The Mn(1)-O(10) bond length is 1.87 Å. The Mn(1)-O(2) bond length is 1.97 Å. The Mn(1)-O(3) bond length is 1.94 Å. The Mn(1)-O(5) bond length is 1.92 Å. The Mn(1)-O(9) bond length is 1.93 Å. The Mn(1)-F(2) bond length is 2.02 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(5)O5F octahedra, and edges with two equivalent Mn(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-56°. The Mn(2)-O(1) bond length is 1.93 Å. The Mn(2)-O(11) bond length is 1.97 Å. The Mn(2)-O(12) bond length is 1.98 Å. The Mn(2)-O(4) bond length is 1.94 Å. The Mn(2)-O(6) bond length is 1.94 Å. The Mn(2)-F(1) bond length is 2.12 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), one O(13), one O(2), one O(3), and one F(3) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(7)O5F octahedra, corners with two equivalent Mn(8)O5F octahedra, and edges with two equivalent Mn(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. The Mn(3)-O(1) bond length is 1.90 Å. The Mn(3)-O(11) bond length is 1.97 Å. The Mn(3)-O(13) bond length is 1.97 Å. The Mn(3)-O(2) bond length is 1.97 Å. The Mn(3)-O(3) bond length is 1.96 Å. The Mn(3)-F(3) bond length is 2.04 Å. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(5), one O(6), one O(7), one O(8), and one F(2) atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 46-53°. The Mn(4)-O(12) bond length is 1.96 Å. The Mn(4)-O(5) bond length is 1.98 Å. The Mn(4)-O(6) bond length is 1.95 Å. The Mn(4)-O(7) bond length is 1.97 Å. The Mn(4)-O(8) bond length is 1.92 Å. The Mn(4)-F(2) bond length is 2.06 Å. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(4), one O(6), one O(7), one O(8), and one F(2) atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 48-59°. The Mn(5)-O(10) bond length is 2.01 Å. The Mn(5)-O(4) bond length is 1.97 Å. The Mn(5)-O(6) bond length is 1.94 Å. The Mn(5)-O(7) bond length is 1.94 Å. The Mn(5)-O(8) bond length is 1.99 Å. The Mn(5)-F(2) bond length is 2.15 Å. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(13), one O(2), one O(9), one F(1), and one F(3) atom to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. The Mn(6)-O(1) bond length is 1.93 Å. The Mn(6)-O(13) bond length is 1.93 Å. The Mn(6)-O(2) bond length is 1.94 Å. The Mn(6)-O(9) bond length is 1.94 Å. The Mn(6)-F(1) bond length is 2.03 Å. The Mn(6)-F(3) bond length is 2.12 Å. In the seventh Mn site, Mn(7) is bonded to one O(10), one O(3), one O(5), one O(7), one O(9), and one F(3) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(5)O5F octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-59°. The Mn(7)-O(10) bond length is 1.92 Å. The Mn(7)-O(3) bond length is 1.94 Å. The Mn(7)-O(5) bond length is 1.96 Å. The Mn(7)-O(7) bond length is 1.96 Å. The Mn(7)-O(9) bond length is 1.87 Å. The Mn(7)-F(3) bond length is 2.01 Å. In the eighth Mn site, Mn(8) is bonded to one O(11), one O(12), one O(13), one O(4), one O(8), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(5)O5F octahedra, and edges with two equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 44-55°. The Mn(8)-O(11) bond length is 1.96 Å. The Mn(8)-O(12) bond length is 1.89 Å. The Mn(8)-O(13) bond length is 2.00 Å. The Mn(8)-O(4) bond length is 1.95 Å. The Mn(8)-O(8) bond length is 1.95 Å. The Mn(8)-F(1) bond length is 2.03 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(7) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(7) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(4), one Mn(5), and one Mn(7) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(4), one Mn(5), and one Mn(8) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(1), one Mn(6), and one Mn(7) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(7) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Mn(3), one Mn(6), and one Mn(8) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(6), and one Mn(8) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(6), and one Mn(7) atom.

[CIF] data_Mn8O13F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.991 _cell_length_b 7.064 _cell_length_c 7.130 _cell_angle_alpha 101.533 _cell_angle_beta 90.217 _cell_angle_gamma 90.136 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn8O13F3 _chemical_formula_sum 'Mn8 O13 F3' _cell_volume 246.327 _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 0.275 0.571 0.934 1.0 Mn Mn1 1 0.743 0.921 0.585 1.0 Mn Mn2 1 0.245 0.069 0.923 1.0 Mn Mn3 1 0.731 0.421 0.567 1.0 Mn Mn4 1 0.248 0.580 0.415 1.0 Mn Mn5 1 0.765 0.912 0.069 1.0 Mn Mn6 1 0.773 0.435 0.073 1.0 Mn Mn7 1 0.225 0.080 0.433 1.0 O O8 1 0.921 0.942 0.829 1.0 O O9 1 0.431 0.827 0.937 1.0 O O10 1 0.093 0.329 0.941 1.0 O O11 1 0.063 0.830 0.441 1.0 O O12 1 0.592 0.439 0.829 1.0 O O13 1 0.570 0.671 0.559 1.0 O O14 1 0.918 0.441 0.329 1.0 O O15 1 0.404 0.327 0.440 1.0 O O16 1 0.948 0.668 0.062 1.0 O O17 1 0.445 0.563 0.166 1.0 O O18 1 0.411 0.060 0.671 1.0 O O19 1 0.902 0.171 0.558 1.0 O O20 1 0.076 0.060 0.170 1.0 F F21 1 0.563 0.943 0.320 1.0 F F22 1 0.074 0.560 0.685 1.0 F F23 1 0.585 0.182 0.063 1.0 [/CIF]

Li(SiO2)5

Pmm2

orthorhombic

Li(SiO2)5 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(2), one O(5), and two equivalent O(3) atoms to form distorted corner-sharing SiO4 tetrahedra. In the third Si site, Si(3) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing SiO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped 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 T-shaped geometry to one Li(1), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Si(1) atoms. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent Si(2) atoms.

Li(SiO2)5 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. Both Li(1)-O(2) bond lengths are 1.93 Å. All Li(1)-O(3) bond lengths are 2.05 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. The Si(1)-O(1) bond length is 1.64 Å. The Si(1)-O(4) bond length is 1.61 Å. Both Si(1)-O(3) bond lengths are 1.67 Å. In the second Si site, Si(2) is bonded to one O(2), one O(5), and two equivalent O(3) atoms to form distorted corner-sharing SiO4 tetrahedra. The Si(2)-O(2) bond length is 1.70 Å. The Si(2)-O(5) bond length is 1.64 Å. Both Si(2)-O(3) bond lengths are 1.69 Å. In the third Si site, Si(3) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing SiO4 tetrahedra. Both Si(3)-O(1) bond lengths are 1.63 Å. Both Si(3)-O(2) bond lengths are 1.67 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped 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 T-shaped geometry to one Li(1), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Si(1) atoms. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent Si(2) atoms.

[CIF] data_Li(SiO2)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.973 _cell_length_b 7.575 _cell_length_c 6.520 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li(SiO2)5 _chemical_formula_sum 'Li1 Si5 O10' _cell_volume 344.383 _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 0.865 1.0 Si Si1 1 0.269 0.000 0.120 1.0 Si Si2 1 0.000 0.717 0.883 1.0 Si Si3 1 0.000 0.283 0.883 1.0 Si Si4 1 0.731 0.000 0.120 1.0 Si Si5 1 0.000 0.000 0.498 1.0 O O6 1 0.194 0.000 0.358 1.0 O O7 1 0.000 0.823 0.652 1.0 O O8 1 0.000 0.177 0.652 1.0 O O9 1 0.806 0.000 0.358 1.0 O O10 1 0.185 0.177 0.997 1.0 O O11 1 0.185 0.823 0.997 1.0 O O12 1 0.815 0.177 0.997 1.0 O O13 1 0.815 0.823 0.997 1.0 O O14 1 0.500 0.000 0.119 1.0 O O15 1 0.000 0.500 0.880 1.0 [/CIF]

BaUS3

Pnma

orthorhombic

BaUS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. U(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing US6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent U(1) atoms. In the second S site, S(2) is bonded to two equivalent Ba(1) and two equivalent U(1) atoms to form distorted corner-sharing SBa2U2 tetrahedra.

BaUS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. There is one shorter (3.19 Å) and one longer (3.26 Å) Ba(1)-S(2) bond length. There are a spread of Ba(1)-S(1) bond distances ranging from 3.22-3.65 Å. U(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing US6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Both U(1)-S(2) bond lengths are 2.68 Å. There are two shorter (2.67 Å) and two longer (2.74 Å) U(1)-S(1) bond lengths. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent U(1) atoms. In the second S site, S(2) is bonded to two equivalent Ba(1) and two equivalent U(1) atoms to form distorted corner-sharing SBa2U2 tetrahedra.

[CIF] data_BaUS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.291 _cell_length_b 7.526 _cell_length_c 10.414 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaUS3 _chemical_formula_sum 'Ba4 U4 S12' _cell_volume 571.399 _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 0.983 0.059 0.250 1.0 Ba Ba1 1 0.483 0.441 0.750 1.0 Ba Ba2 1 0.517 0.559 0.250 1.0 Ba Ba3 1 0.017 0.941 0.750 1.0 U U4 1 0.500 0.000 0.000 1.0 U U5 1 0.000 0.500 0.000 1.0 U U6 1 0.000 0.500 0.500 1.0 U U7 1 0.500 0.000 0.500 1.0 S S8 1 0.707 0.297 0.454 1.0 S S9 1 0.207 0.203 0.546 1.0 S S10 1 0.793 0.797 0.046 1.0 S S11 1 0.293 0.703 0.954 1.0 S S12 1 0.293 0.703 0.546 1.0 S S13 1 0.793 0.797 0.454 1.0 S S14 1 0.207 0.203 0.954 1.0 S S15 1 0.707 0.297 0.046 1.0 S S16 1 0.087 0.480 0.250 1.0 S S17 1 0.587 0.020 0.750 1.0 S S18 1 0.413 0.980 0.250 1.0 S S19 1 0.913 0.520 0.750 1.0 [/CIF]

Li4Fe3SbO8

C2/m

monoclinic

Li4Fe3SbO8 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent Fe sites. In the first Fe site, 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 Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Sb(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one Fe(2), and two equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li3Fe2Sb octahedra, and edges with eight equivalent O(2)Li3Fe2Sb octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Sb(1) atom to form OLi3Fe2Sb octahedra that share corners with six equivalent O(2)Li3Fe2Sb octahedra, edges with four equivalent O(2)Li3Fe2Sb octahedra, edges with four equivalent O(3)Li3Fe2Sb octahedra, and edges with four equivalent O(1)Li3Fe3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Sb(1) atom to form OLi3Fe2Sb octahedra that share corners with six equivalent O(3)Li3Fe2Sb octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with eight equivalent O(2)Li3Fe2Sb octahedra. The corner-sharing octahedra are not tilted.

Li4Fe3SbO8 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Both Li(1)-O(3) bond lengths are 2.33 Å. All Li(1)-O(2) bond lengths are 2.28 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Li(2)-O(1) bond lengths are 2.24 Å. Both Li(2)-O(2) bond lengths are 2.13 Å. Both Li(2)-O(3) bond lengths are 2.15 Å. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Li(3)-O(1) bond lengths are 2.32 Å. All Li(3)-O(2) bond lengths are 2.21 Å. There are two inequivalent Fe sites. In the first Fe site, 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 Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Fe(1)-O(1) bond lengths are 2.10 Å. Both Fe(1)-O(2) bond lengths are 2.21 Å. Both Fe(1)-O(3) bond lengths are 2.18 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Fe(2)-O(1) bond lengths are 2.02 Å. All Fe(2)-O(2) bond lengths are 2.11 Å. Sb(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Both Sb(1)-O(3) bond lengths are 2.00 Å. All Sb(1)-O(2) bond lengths are 2.04 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one Fe(2), and two equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li3Fe2Sb octahedra, and edges with eight equivalent O(2)Li3Fe2Sb octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Sb(1) atom to form OLi3Fe2Sb octahedra that share corners with six equivalent O(2)Li3Fe2Sb octahedra, edges with four equivalent O(2)Li3Fe2Sb octahedra, edges with four equivalent O(3)Li3Fe2Sb octahedra, and edges with four equivalent O(1)Li3Fe3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Sb(1) atom to form OLi3Fe2Sb octahedra that share corners with six equivalent O(3)Li3Fe2Sb octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with eight equivalent O(2)Li3Fe2Sb octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Li4Fe3SbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.061 _cell_length_b 6.061 _cell_length_c 6.101 _cell_angle_alpha 61.016 _cell_angle_beta 61.016 _cell_angle_gamma 60.563 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Fe3SbO8 _chemical_formula_sum 'Li4 Fe3 Sb1 O8' _cell_volume 161.567 _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 0.000 1.0 Li Li1 1 0.000 0.500 0.500 1.0 Li Li2 1 0.000 0.000 0.000 1.0 Li Li3 1 0.500 0.000 0.500 1.0 Fe Fe4 1 0.500 0.000 0.000 1.0 Fe Fe5 1 0.500 0.500 0.500 1.0 Fe Fe6 1 0.000 0.500 0.000 1.0 Sb Sb7 1 0.000 0.000 0.500 1.0 O O8 1 0.267 0.267 0.750 1.0 O O9 1 0.754 0.238 0.273 1.0 O O10 1 0.769 0.769 0.728 1.0 O O11 1 0.733 0.733 0.250 1.0 O O12 1 0.238 0.754 0.273 1.0 O O13 1 0.246 0.762 0.727 1.0 O O14 1 0.231 0.231 0.272 1.0 O O15 1 0.762 0.246 0.727 1.0 [/CIF]

Nd3Ti4O12

Amm2

orthorhombic

Nd3Ti4O12 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms. In the third Nd site, Nd(3) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(4), four equivalent O(1), and four equivalent O(3) atoms. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-30°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1), one Nd(2), one Nd(3), and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing ONd3Ti2 square pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nd(3) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Nd(3) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), and two equivalent Ti(1) atoms.

Nd3Ti4O12 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms. Both Nd(1)-O(4) bond lengths are 2.52 Å. Both Nd(1)-O(5) bond lengths are 2.46 Å. All Nd(1)-O(1) bond lengths are 2.61 Å. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms. Both Nd(2)-O(4) bond lengths are 2.45 Å. Both Nd(2)-O(5) bond lengths are 2.45 Å. All Nd(2)-O(1) bond lengths are 2.71 Å. In the third Nd site, Nd(3) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(4), four equivalent O(1), and four equivalent O(3) atoms. Both Nd(3)-O(2) bond lengths are 2.43 Å. Both Nd(3)-O(4) bond lengths are 3.13 Å. All Nd(3)-O(1) bond lengths are 2.77 Å. There are two shorter (2.48 Å) and two longer (3.06 Å) Nd(3)-O(3) bond lengths. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-30°. The Ti(1)-O(2) bond length is 1.96 Å. The Ti(1)-O(3) bond length is 1.92 Å. The Ti(1)-O(4) bond length is 2.00 Å. The Ti(1)-O(5) bond length is 2.04 Å. There is one shorter (1.96 Å) and one longer (2.00 Å) Ti(1)-O(1) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1), one Nd(2), one Nd(3), and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing ONd3Ti2 square pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nd(3) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Nd(3) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), and two equivalent Ti(1) atoms.

[CIF] data_Nd3Ti4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.522 _cell_length_b 5.522 _cell_length_c 7.753 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 91.096 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3Ti4O12 _chemical_formula_sum 'Nd3 Ti4 O12' _cell_volume 236.391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.258 0.742 0.000 1.0 Nd Nd1 1 0.750 0.250 0.000 1.0 Nd Nd2 1 0.254 0.746 0.500 1.0 Ti Ti3 1 0.251 0.249 0.743 1.0 Ti Ti4 1 0.751 0.749 0.743 1.0 Ti Ti5 1 0.751 0.749 0.257 1.0 Ti Ti6 1 0.251 0.249 0.257 1.0 O O7 1 0.490 0.991 0.765 1.0 O O8 1 0.009 0.510 0.235 1.0 O O9 1 0.490 0.991 0.235 1.0 O O10 1 0.009 0.510 0.765 1.0 O O11 1 0.483 0.517 0.710 1.0 O O12 1 0.483 0.517 0.290 1.0 O O13 1 0.214 0.193 0.500 1.0 O O14 1 0.807 0.786 0.500 1.0 O O15 1 0.999 0.001 0.810 1.0 O O16 1 0.999 0.001 0.190 1.0 O O17 1 0.309 0.301 0.000 1.0 O O18 1 0.699 0.691 0.000 1.0 [/CIF]

Sc4Pt7Si2

Pbam

orthorhombic

Sc4Pt7Si2 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 10-coordinate geometry to two equivalent Pt(1), two equivalent Pt(3), two equivalent Pt(4), and four equivalent Pt(2) atoms. In the second Sc site, Sc(2) is bonded in a 12-coordinate geometry to two equivalent Pt(1), two equivalent Pt(2), four equivalent Pt(4), and four equivalent Si(1) atoms. There are four inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and two equivalent Si(1) atoms. In the second Pt site, Pt(2) is bonded in a 7-coordinate geometry to two equivalent Sc(2), four equivalent Sc(1), and one Si(1) atom. In the third Pt site, Pt(3) is bonded in a distorted square co-planar geometry to four equivalent Sc(1) atoms. In the fourth Pt site, Pt(4) is bonded in a 6-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), and two equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to four equivalent Sc(2), one Pt(2), two equivalent Pt(1), and two equivalent Pt(4) atoms.

Sc4Pt7Si2 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 10-coordinate geometry to two equivalent Pt(1), two equivalent Pt(3), two equivalent Pt(4), and four equivalent Pt(2) atoms. There is one shorter (2.77 Å) and one longer (2.84 Å) Sc(1)-Pt(1) bond length. Both Sc(1)-Pt(3) bond lengths are 2.80 Å. Both Sc(1)-Pt(4) bond lengths are 2.94 Å. There are two shorter (2.88 Å) and two longer (2.91 Å) Sc(1)-Pt(2) bond lengths. In the second Sc site, Sc(2) is bonded in a 12-coordinate geometry to two equivalent Pt(1), two equivalent Pt(2), four equivalent Pt(4), and four equivalent Si(1) atoms. There is one shorter (2.90 Å) and one longer (2.92 Å) Sc(2)-Pt(1) bond length. Both Sc(2)-Pt(2) bond lengths are 2.94 Å. There are two shorter (2.92 Å) and two longer (3.08 Å) Sc(2)-Pt(4) bond lengths. There are two shorter (2.83 Å) and two longer (2.88 Å) Sc(2)-Si(1) bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and two equivalent Si(1) atoms. Both Pt(1)-Si(1) bond lengths are 2.38 Å. In the second Pt site, Pt(2) is bonded in a 7-coordinate geometry to two equivalent Sc(2), four equivalent Sc(1), and one Si(1) atom. The Pt(2)-Si(1) bond length is 2.44 Å. In the third Pt site, Pt(3) is bonded in a distorted square co-planar geometry to four equivalent Sc(1) atoms. In the fourth Pt site, Pt(4) is bonded in a 6-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), and two equivalent Si(1) atoms. There is one shorter (2.41 Å) and one longer (2.46 Å) Pt(4)-Si(1) bond length. Si(1) is bonded in a 9-coordinate geometry to four equivalent Sc(2), one Pt(2), two equivalent Pt(1), and two equivalent Pt(4) atoms.

[CIF] data_Sc4Si2Pt7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.995 _cell_length_b 6.510 _cell_length_c 16.281 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4Si2Pt7 _chemical_formula_sum 'Sc8 Si4 Pt14' _cell_volume 423.413 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.000 0.285 0.461 1.0 Sc Sc1 1 0.000 0.715 0.539 1.0 Sc Sc2 1 0.000 0.785 0.039 1.0 Sc Sc3 1 0.000 0.215 0.961 1.0 Sc Sc4 1 0.000 0.525 0.291 1.0 Sc Sc5 1 0.000 0.475 0.709 1.0 Sc Sc6 1 0.000 0.025 0.209 1.0 Sc Sc7 1 0.000 0.975 0.791 1.0 Si Si8 1 0.500 0.840 0.308 1.0 Si Si9 1 0.500 0.160 0.692 1.0 Si Si10 1 0.500 0.340 0.192 1.0 Si Si11 1 0.500 0.660 0.808 1.0 Pt Pt12 1 0.000 0.908 0.382 1.0 Pt Pt13 1 0.000 0.092 0.618 1.0 Pt Pt14 1 0.000 0.408 0.118 1.0 Pt Pt15 1 0.000 0.592 0.882 1.0 Pt Pt16 1 0.500 0.595 0.421 1.0 Pt Pt17 1 0.500 0.405 0.579 1.0 Pt Pt18 1 0.500 0.095 0.079 1.0 Pt Pt19 1 0.500 0.905 0.921 1.0 Pt Pt20 1 0.500 0.500 0.000 1.0 Pt Pt21 1 0.500 0.000 0.500 1.0 Pt Pt22 1 0.500 0.214 0.331 1.0 Pt Pt23 1 0.500 0.786 0.669 1.0 Pt Pt24 1 0.500 0.714 0.169 1.0 Pt Pt25 1 0.500 0.286 0.831 1.0 [/CIF]

TbCuGe

P-6m2

hexagonal

TbCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. Tb(1) is bonded to six equivalent Cu(1) and six equivalent Ge(1) atoms to form a mixture of face and edge-sharing TbCu6Ge6 cuboctahedra. Cu(1) is bonded in a 9-coordinate geometry to six equivalent Tb(1) and three equivalent Ge(1) atoms. Ge(1) is bonded in a 9-coordinate geometry to six equivalent Tb(1) and three equivalent Cu(1) atoms.

TbCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. Tb(1) is bonded to six equivalent Cu(1) and six equivalent Ge(1) atoms to form a mixture of face and edge-sharing TbCu6Ge6 cuboctahedra. All Tb(1)-Cu(1) bond lengths are 3.08 Å. All Tb(1)-Ge(1) bond lengths are 3.08 Å. Cu(1) is bonded in a 9-coordinate geometry to six equivalent Tb(1) and three equivalent Ge(1) atoms. All Cu(1)-Ge(1) bond lengths are 2.45 Å. Ge(1) is bonded in a 9-coordinate geometry to six equivalent Tb(1) and three equivalent Cu(1) atoms.

[CIF] data_TbCuGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.744 _cell_length_b 4.242 _cell_length_c 4.243 _cell_angle_alpha 119.993 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbCuGe _chemical_formula_sum 'Tb1 Cu1 Ge1' _cell_volume 58.373 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.000 0.000 0.000 1.0 Cu Cu1 1 0.500 0.333 0.667 1.0 Ge Ge2 1 0.500 0.667 0.333 1.0 [/CIF]

Na3Ga

Pm-3m

cubic

Na3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Na(1) is bonded in a distorted square co-planar geometry to four equivalent Ga(1) atoms. Ga(1) is bonded to twelve equivalent Na(1) atoms to form a mixture of corner and face-sharing GaNa12 cuboctahedra.

Na3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Na(1) is bonded in a distorted square co-planar geometry to four equivalent Ga(1) atoms. All Na(1)-Ga(1) bond lengths are 3.42 Å. Ga(1) is bonded to twelve equivalent Na(1) atoms to form a mixture of corner and face-sharing GaNa12 cuboctahedra.

[CIF] data_Na3Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.832 _cell_length_b 4.832 _cell_length_c 4.832 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Ga _chemical_formula_sum 'Na3 Ga1' _cell_volume 112.814 _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 Na Na0 1 0.500 0.000 0.500 1.0 Na Na1 1 0.000 0.500 0.500 1.0 Na Na2 1 0.500 0.500 0.000 1.0 Ga Ga3 1 0.000 0.000 0.000 1.0 [/CIF]

Cd4SiS6

Cc

monoclinic

Cd4SiS6 crystallizes in the monoclinic Cc space group. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one S(2), one S(3), one S(4), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, corners with three equivalent Cd(4)S4 tetrahedra, and corners with two equivalent Cd(3)S4 trigonal pyramids. In the second Cd site, Cd(2) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Cd(4)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(1)S4 tetrahedra, and corners with three equivalent Cd(3)S4 trigonal pyramids. In the third Cd site, Cd(3) is bonded to one S(1), one S(3), one S(5), and one S(6) atom to form distorted CdS4 trigonal pyramids that share corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, and corners with three equivalent Cd(4)S4 tetrahedra. In the fourth Cd site, Cd(4) is bonded to one S(2), one S(3), one S(5), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(1)S4 tetrahedra, and corners with three equivalent Cd(3)S4 trigonal pyramids. Si(1) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form SiS4 tetrahedra that share corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(4)S4 tetrahedra, and corners with two equivalent Cd(3)S4 trigonal pyramids. There are six inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Cd(2), one Cd(3), and one Si(1) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(4), and one Si(1) atom. In the third S site, S(3) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SCd4 tetrahedra. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(2), and one Si(1) atom. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to one Cd(3), one Cd(4), and one Si(1) atom. In the sixth S site, S(6) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SCd4 tetrahedra.

Cd4SiS6 crystallizes in the monoclinic Cc space group. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one S(2), one S(3), one S(4), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, corners with three equivalent Cd(4)S4 tetrahedra, and corners with two equivalent Cd(3)S4 trigonal pyramids. The Cd(1)-S(2) bond length is 2.61 Å. The Cd(1)-S(3) bond length is 2.59 Å. The Cd(1)-S(4) bond length is 2.66 Å. The Cd(1)-S(6) bond length is 2.56 Å. In the second Cd site, Cd(2) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Cd(4)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(1)S4 tetrahedra, and corners with three equivalent Cd(3)S4 trigonal pyramids. The Cd(2)-S(1) bond length is 2.61 Å. The Cd(2)-S(3) bond length is 2.57 Å. The Cd(2)-S(4) bond length is 2.58 Å. The Cd(2)-S(6) bond length is 2.59 Å. In the third Cd site, Cd(3) is bonded to one S(1), one S(3), one S(5), and one S(6) atom to form distorted CdS4 trigonal pyramids that share corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, and corners with three equivalent Cd(4)S4 tetrahedra. The Cd(3)-S(1) bond length is 2.71 Å. The Cd(3)-S(3) bond length is 2.59 Å. The Cd(3)-S(5) bond length is 2.60 Å. The Cd(3)-S(6) bond length is 2.57 Å. In the fourth Cd site, Cd(4) is bonded to one S(2), one S(3), one S(5), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cd(1)S4 tetrahedra, and corners with three equivalent Cd(3)S4 trigonal pyramids. The Cd(4)-S(2) bond length is 2.64 Å. The Cd(4)-S(3) bond length is 2.56 Å. The Cd(4)-S(5) bond length is 2.58 Å. The Cd(4)-S(6) bond length is 2.57 Å. Si(1) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form SiS4 tetrahedra that share corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(4)S4 tetrahedra, and corners with two equivalent Cd(3)S4 trigonal pyramids. The Si(1)-S(1) bond length is 2.12 Å. The Si(1)-S(2) bond length is 2.13 Å. The Si(1)-S(4) bond length is 2.14 Å. The Si(1)-S(5) bond length is 2.15 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Cd(2), one Cd(3), and one Si(1) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(4), and one Si(1) atom. In the third S site, S(3) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SCd4 tetrahedra. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(2), and one Si(1) atom. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to one Cd(3), one Cd(4), and one Si(1) atom. In the sixth S site, S(6) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SCd4 tetrahedra.

[CIF] data_Cd4SiS6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.245 _cell_length_b 7.245 _cell_length_c 12.615 _cell_angle_alpha 72.211 _cell_angle_beta 72.211 _cell_angle_gamma 59.469 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd4SiS6 _chemical_formula_sum 'Cd8 Si2 S12' _cell_volume 533.873 _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 Cd Cd0 1 0.633 0.422 0.689 1.0 Cd Cd1 1 0.422 0.633 0.189 1.0 Cd Cd2 1 0.258 0.109 0.692 1.0 Cd Cd3 1 0.109 0.258 0.192 1.0 Cd Cd4 1 0.015 0.618 0.848 1.0 Cd Cd5 1 0.618 0.015 0.348 1.0 Cd Cd6 1 0.113 0.892 0.499 1.0 Cd Cd7 1 0.892 0.113 0.999 1.0 Si Si8 1 0.025 0.479 0.437 1.0 Si Si9 1 0.479 0.025 0.937 1.0 S S10 1 0.306 0.336 0.986 1.0 S S11 1 0.336 0.306 0.486 1.0 S S12 1 0.834 0.310 0.491 1.0 S S13 1 0.310 0.834 0.991 1.0 S S14 1 0.903 0.363 0.806 1.0 S S15 1 0.363 0.903 0.306 1.0 S S16 1 0.589 0.058 0.758 1.0 S S17 1 0.058 0.589 0.258 1.0 S S18 1 0.767 0.830 0.012 1.0 S S19 1 0.830 0.767 0.512 1.0 S S20 1 0.755 0.258 0.185 1.0 S S21 1 0.258 0.755 0.685 1.0 [/CIF]

Li4FeCo3O8

P1

triclinic

Li4FeCo3O8 is Stannite-like 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(2), one O(4), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, and corners with two equivalent Co(2)O4 tetrahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form CoO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form CoO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form CoO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, and corners with two equivalent Co(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Fe(1), and one Co(1) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(3)Li2Co2 tetrahedra, corners with two equivalent O(5)Li2Co2 tetrahedra, corners with two equivalent O(7)Li2Co2 tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Fe(1), and one Co(2) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(4)Li2Co2 tetrahedra, corners with two equivalent O(5)Li2Co2 tetrahedra, corners with two equivalent O(7)Li2Co2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Co(1), and one Co(3) atom to form OLi2Co2 tetrahedra that share corners with two equivalent O(4)Li2Co2 tetrahedra, corners with two equivalent O(5)Li2Co2 tetrahedra, corners with two equivalent O(7)Li2Co2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Co(2), and one Co(3) atom to form OLi2Co2 tetrahedra that share corners with two equivalent O(3)Li2Co2 tetrahedra, corners with two equivalent O(5)Li2Co2 tetrahedra, corners with two equivalent O(7)Li2Co2 tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Co(2), and one Co(3) atom to form OLi2Co2 tetrahedra that share corners with two equivalent O(3)Li2Co2 tetrahedra, corners with two equivalent O(4)Li2Co2 tetrahedra, corners with two equivalent O(7)Li2Co2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(6)Li2FeCo tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(1), and one Co(2) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(3)Li2Co2 tetrahedra, corners with two equivalent O(4)Li2Co2 tetrahedra, corners with two equivalent O(5)Li2Co2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Co(1), and one Co(3) atom to form OLi2Co2 tetrahedra that share corners with two equivalent O(3)Li2Co2 tetrahedra, corners with two equivalent O(4)Li2Co2 tetrahedra, corners with two equivalent O(5)Li2Co2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Fe(1), and one Co(1) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(3)Li2Co2 tetrahedra, corners with two equivalent O(4)Li2Co2 tetrahedra, corners with two equivalent O(7)Li2Co2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(6)Li2FeCo tetrahedra.

Li4FeCo3O8 is Stannite-like 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(2), one O(4), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. The Li(1)-O(2) bond length is 1.96 Å. The Li(1)-O(4) bond length is 1.98 Å. The Li(1)-O(7) bond length is 2.00 Å. The Li(1)-O(8) bond length is 1.94 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. The Li(2)-O(1) bond length is 1.94 Å. The Li(2)-O(3) bond length is 2.01 Å. The Li(2)-O(5) bond length is 1.99 Å. The Li(2)-O(6) bond length is 1.96 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. The Li(3)-O(3) bond length is 1.99 Å. The Li(3)-O(4) bond length is 2.01 Å. The Li(3)-O(6) bond length is 1.94 Å. The Li(3)-O(8) bond length is 1.96 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. The Li(4)-O(1) bond length is 1.92 Å. The Li(4)-O(2) bond length is 1.91 Å. The Li(4)-O(5) bond length is 1.97 Å. The Li(4)-O(7) bond length is 2.02 Å. Fe(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, and corners with two equivalent Co(2)O4 tetrahedra. The Fe(1)-O(1) bond length is 1.88 Å. The Fe(1)-O(2) bond length is 1.90 Å. The Fe(1)-O(6) bond length is 1.90 Å. The Fe(1)-O(8) bond length is 1.90 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form CoO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. The Co(1)-O(1) bond length is 1.90 Å. The Co(1)-O(3) bond length is 1.81 Å. The Co(1)-O(7) bond length is 1.82 Å. The Co(1)-O(8) bond length is 1.89 Å. In the second Co site, Co(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form CoO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. The Co(2)-O(2) bond length is 1.86 Å. The Co(2)-O(4) bond length is 1.84 Å. The Co(2)-O(5) bond length is 1.84 Å. The Co(2)-O(6) bond length is 1.87 Å. In the third Co site, Co(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form CoO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, and corners with two equivalent Co(2)O4 tetrahedra. The Co(3)-O(3) bond length is 1.85 Å. The Co(3)-O(4) bond length is 1.84 Å. The Co(3)-O(5) bond length is 1.84 Å. The Co(3)-O(7) bond length is 1.83 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Fe(1), and one Co(1) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(3)Li2Co2 tetrahedra, corners with two equivalent O(5)Li2Co2 tetrahedra, corners with two equivalent O(7)Li2Co2 tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Fe(1), and one Co(2) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(4)Li2Co2 tetrahedra, corners with two equivalent O(5)Li2Co2 tetrahedra, corners with two equivalent O(7)Li2Co2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Co(1), and one Co(3) atom to form OLi2Co2 tetrahedra that share corners with two equivalent O(4)Li2Co2 tetrahedra, corners with two equivalent O(5)Li2Co2 tetrahedra, corners with two equivalent O(7)Li2Co2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Co(2), and one Co(3) atom to form OLi2Co2 tetrahedra that share corners with two equivalent O(3)Li2Co2 tetrahedra, corners with two equivalent O(5)Li2Co2 tetrahedra, corners with two equivalent O(7)Li2Co2 tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Co(2), and one Co(3) atom to form OLi2Co2 tetrahedra that share corners with two equivalent O(3)Li2Co2 tetrahedra, corners with two equivalent O(4)Li2Co2 tetrahedra, corners with two equivalent O(7)Li2Co2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(6)Li2FeCo tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(1), and one Co(2) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(3)Li2Co2 tetrahedra, corners with two equivalent O(4)Li2Co2 tetrahedra, corners with two equivalent O(5)Li2Co2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Co(1), and one Co(3) atom to form OLi2Co2 tetrahedra that share corners with two equivalent O(3)Li2Co2 tetrahedra, corners with two equivalent O(4)Li2Co2 tetrahedra, corners with two equivalent O(5)Li2Co2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Fe(1), and one Co(1) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(3)Li2Co2 tetrahedra, corners with two equivalent O(4)Li2Co2 tetrahedra, corners with two equivalent O(7)Li2Co2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(6)Li2FeCo tetrahedra.

[CIF] data_Li4FeCo3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.987 _cell_length_b 5.483 _cell_length_c 6.284 _cell_angle_alpha 90.670 _cell_angle_beta 89.946 _cell_angle_gamma 89.879 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4FeCo3O8 _chemical_formula_sum 'Li4 Fe1 Co3 O8' _cell_volume 171.796 _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 0.002 0.079 0.626 1.0 Li Li1 1 0.489 0.419 0.125 1.0 Li Li2 1 0.994 0.584 0.873 1.0 Li Li3 1 0.496 0.921 0.376 1.0 Fe Fe4 1 0.497 0.919 0.877 1.0 Co Co5 1 0.993 0.087 0.134 1.0 Co Co6 1 0.500 0.419 0.623 1.0 Co Co7 1 0.999 0.579 0.371 1.0 O O8 1 0.374 0.081 0.124 1.0 O O9 1 0.395 0.094 0.631 1.0 O O10 1 0.891 0.404 0.134 1.0 O O11 1 0.868 0.419 0.604 1.0 O O12 1 0.367 0.582 0.393 1.0 O O13 1 0.384 0.589 0.866 1.0 O O14 1 0.899 0.899 0.359 1.0 O O15 1 0.877 0.925 0.883 1.0 [/CIF]

MgTiMn5(PO4)6

P1

triclinic

MgTiMn5(PO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(16), one O(2), one O(3), and one O(5) atom. Ti(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form TiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(11), one O(14), one O(21), one O(4), and one O(7) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom. In the third Mn site, Mn(3) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(5)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(3)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, and a cornercorner with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-48°. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, and a cornercorner with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-46°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, and a cornercorner with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-46°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, and a cornercorner with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-49°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, and a cornercorner with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, and a cornercorner with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-52°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(5), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(5), and one P(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(5), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(5), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(5), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(5), and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(5) atom.

MgTiMn5(PO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(16), one O(2), one O(3), and one O(5) atom. The Mg(1)-O(1) bond length is 2.03 Å. The Mg(1)-O(13) bond length is 2.09 Å. The Mg(1)-O(16) bond length is 2.09 Å. The Mg(1)-O(2) bond length is 2.02 Å. The Mg(1)-O(3) bond length is 1.99 Å. The Mg(1)-O(5) bond length is 2.09 Å. Ti(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form TiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Ti(1)-O(11) bond length is 1.93 Å. The Ti(1)-O(13) bond length is 2.14 Å. The Ti(1)-O(16) bond length is 2.03 Å. The Ti(1)-O(18) bond length is 1.86 Å. The Ti(1)-O(21) bond length is 1.94 Å. The Ti(1)-O(5) bond length is 2.12 Å. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(11), one O(14), one O(21), one O(4), and one O(7) atom. The Mn(1)-O(11) bond length is 2.32 Å. The Mn(1)-O(14) bond length is 2.32 Å. The Mn(1)-O(21) bond length is 2.31 Å. The Mn(1)-O(4) bond length is 2.14 Å. The Mn(1)-O(7) bond length is 2.19 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom. The Mn(2)-O(10) bond length is 2.56 Å. The Mn(2)-O(22) bond length is 2.10 Å. The Mn(2)-O(23) bond length is 1.95 Å. The Mn(2)-O(24) bond length is 1.95 Å. The Mn(2)-O(6) bond length is 2.02 Å. The Mn(2)-O(8) bond length is 2.05 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(5)O6 octahedra. The Mn(3)-O(10) bond length is 2.09 Å. The Mn(3)-O(15) bond length is 2.21 Å. The Mn(3)-O(17) bond length is 2.37 Å. The Mn(3)-O(19) bond length is 2.28 Å. The Mn(3)-O(6) bond length is 2.29 Å. The Mn(3)-O(8) bond length is 2.28 Å. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Mn(4)-O(12) bond length is 1.88 Å. The Mn(4)-O(14) bond length is 2.00 Å. The Mn(4)-O(20) bond length is 1.91 Å. The Mn(4)-O(4) bond length is 2.31 Å. The Mn(4)-O(7) bond length is 2.03 Å. The Mn(4)-O(9) bond length is 2.02 Å. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(3)O6 octahedra. The Mn(5)-O(1) bond length is 2.22 Å. The Mn(5)-O(15) bond length is 2.13 Å. The Mn(5)-O(17) bond length is 2.09 Å. The Mn(5)-O(19) bond length is 2.08 Å. The Mn(5)-O(2) bond length is 2.17 Å. The Mn(5)-O(3) bond length is 2.33 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, and a cornercorner with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-48°. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.59 Å. The P(1)-O(6) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, and a cornercorner with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-46°. The P(2)-O(1) bond length is 1.54 Å. The P(2)-O(13) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, and a cornercorner with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-46°. The P(3)-O(10) bond length is 1.52 Å. The P(3)-O(14) bond length is 1.56 Å. The P(3)-O(16) bond length is 1.60 Å. The P(3)-O(2) bond length is 1.54 Å. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, and a cornercorner with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-49°. The P(4)-O(11) bond length is 1.62 Å. The P(4)-O(15) bond length is 1.55 Å. The P(4)-O(23) bond length is 1.54 Å. The P(4)-O(9) bond length is 1.50 Å. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, and a cornercorner with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. The P(5)-O(12) bond length is 1.52 Å. The P(5)-O(17) bond length is 1.53 Å. The P(5)-O(18) bond length is 1.60 Å. The P(5)-O(24) bond length is 1.53 Å. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, and a cornercorner with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-52°. The P(6)-O(19) bond length is 1.55 Å. The P(6)-O(20) bond length is 1.53 Å. The P(6)-O(21) bond length is 1.62 Å. The P(6)-O(22) bond length is 1.52 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(5), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(5), and one P(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(5), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(5), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(5), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(5), and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(5) atom.

[CIF] data_MgTiMn5(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.083 _cell_length_b 8.688 _cell_length_c 8.788 _cell_angle_alpha 60.199 _cell_angle_beta 57.852 _cell_angle_gamma 60.689 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiMn5(PO4)6 _chemical_formula_sum 'Mg1 Ti1 Mn5 P6 O24' _cell_volume 485.025 _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 0.240 0.252 0.262 1.0 Ti Ti1 1 0.608 0.135 0.126 1.0 Mn Mn2 1 0.028 0.991 0.018 1.0 Mn Mn3 1 0.055 0.649 0.638 1.0 Mn Mn4 1 0.488 0.504 0.499 1.0 Mn Mn5 1 0.442 0.849 0.857 1.0 Mn Mn6 1 0.887 0.378 0.362 1.0 P P7 1 0.237 0.253 0.557 1.0 P P8 1 0.255 0.948 0.255 1.0 P P9 1 0.275 0.539 0.948 1.0 P P10 1 0.753 0.461 0.033 1.0 P P11 1 0.738 0.037 0.748 1.0 P P12 1 0.739 0.759 0.458 1.0 O O13 1 0.087 0.114 0.304 1.0 O O14 1 0.101 0.492 0.116 1.0 O O15 1 0.077 0.302 0.508 1.0 O O16 1 0.223 0.100 0.750 1.0 O O17 1 0.413 0.197 0.381 1.0 O O18 1 0.252 0.426 0.557 1.0 O O19 1 0.252 0.922 0.094 1.0 O O20 1 0.259 0.761 0.421 1.0 O O21 1 0.597 0.595 0.969 1.0 O O22 1 0.299 0.546 0.760 1.0 O O23 1 0.778 0.254 0.056 1.0 O O24 1 0.567 0.980 0.840 1.0 O O25 1 0.421 0.004 0.201 1.0 O O26 1 0.260 0.731 0.936 1.0 O O27 1 0.710 0.453 0.231 1.0 O O28 1 0.434 0.370 0.015 1.0 O O29 1 0.711 0.228 0.595 1.0 O O30 1 0.747 0.067 0.908 1.0 O O31 1 0.700 0.609 0.452 1.0 O O32 1 0.568 0.852 0.600 1.0 O O33 1 0.764 0.917 0.250 1.0 O O34 1 0.917 0.696 0.480 1.0 O O35 1 0.940 0.491 0.890 1.0 O O36 1 0.918 0.887 0.686 1.0 [/CIF]

BeTiRh2

Fm-3m

cubic

BeTiRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Be(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. Ti(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Be(1) and four equivalent Ti(1) atoms.

BeTiRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Be(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Be(1)-Rh(1) bond lengths are 2.55 Å. Ti(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Ti(1)-Rh(1) bond lengths are 2.55 Å. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Be(1) and four equivalent Ti(1) atoms.

[CIF] data_TiBeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.163 _cell_length_b 4.163 _cell_length_c 4.163 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBeRh2 _chemical_formula_sum 'Ti1 Be1 Rh2' _cell_volume 51.029 _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 0.750 0.750 0.750 1.0 Be Be1 1 0.250 0.250 0.250 1.0 Rh Rh2 1 0.000 0.000 0.000 1.0 Rh Rh3 1 0.500 0.500 0.500 1.0 [/CIF]

Li3VAl2O6

P2_1/c

monoclinic

Li3VAl2O6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(6), and two equivalent O(4) atoms to form LiO5 trigonal bipyramids that share a cornercorner with one Li(2)O5 trigonal bipyramid, a cornercorner with one Al(1)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent V(1)O5 trigonal bipyramids, corners with two equivalent Al(2)O5 trigonal bipyramids, an edgeedge with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(2)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, an edgeedge with one V(1)O5 trigonal bipyramid, an edgeedge with one Al(1)O5 trigonal bipyramid, and an edgeedge with one Al(2)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form LiO5 trigonal bipyramids that share a cornercorner with one Li(1)O5 trigonal bipyramid, a cornercorner with one Al(1)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with four equivalent Al(2)O5 trigonal bipyramids, an edgeedge with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, edges with two equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one V(1)O5 trigonal bipyramid, a cornercorner with one Al(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Al(1)O5 trigonal bipyramids, an edgeedge with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(2)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, an edgeedge with one V(1)O5 trigonal bipyramid, an edgeedge with one Al(1)O5 trigonal bipyramid, and an edgeedge with one Al(2)O5 trigonal bipyramid. V(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share a cornercorner with one Li(3)O5 trigonal bipyramid, a cornercorner with one Al(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Al(1)O5 trigonal bipyramids, an edgeedge with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Al(2)O5 trigonal bipyramids. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form AlO5 trigonal bipyramids that share a cornercorner with one Li(1)O5 trigonal bipyramid, a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with four equivalent V(1)O5 trigonal bipyramids, an edgeedge with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Al(2)O5 trigonal bipyramids. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form AlO5 trigonal bipyramids that share a cornercorner with one Li(3)O5 trigonal bipyramid, a cornercorner with one V(1)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Li(2)O5 trigonal bipyramids, an edgeedge with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, edges with two equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), one Al(1), and one Al(2) atom to form OLi2Al2V trigonal bipyramids that share a cornercorner with one O(6)Li2Al2V trigonal bipyramid, a cornercorner with one O(3)Li4Al trigonal bipyramid, corners with two equivalent O(4)Li3AlV trigonal bipyramids, corners with four equivalent O(5)Li2Al2V trigonal bipyramids, an edgeedge with one O(4)Li3AlV trigonal bipyramid, an edgeedge with one O(3)Li4Al trigonal bipyramid, edges with two equivalent O(2)Li2Al2V trigonal bipyramids, and edges with two equivalent O(6)Li2Al2V trigonal bipyramids. In the second O site, O(2) is bonded to one Li(2), one Li(3), one V(1), one Al(1), and one Al(2) atom to form OLi2Al2V trigonal bipyramids that share a cornercorner with one O(5)Li2Al2V trigonal bipyramid, a cornercorner with one O(4)Li3AlV trigonal bipyramid, corners with two equivalent O(3)Li4Al trigonal bipyramids, corners with four equivalent O(6)Li2Al2V trigonal bipyramids, an edgeedge with one O(4)Li3AlV trigonal bipyramid, an edgeedge with one O(3)Li4Al trigonal bipyramid, edges with two equivalent O(1)Li2Al2V trigonal bipyramids, and edges with two equivalent O(5)Li2Al2V trigonal bipyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Al(1) atom to form OLi4Al trigonal bipyramids that share a cornercorner with one O(1)Li2Al2V trigonal bipyramid, a cornercorner with one O(6)Li2Al2V trigonal bipyramid, corners with two equivalent O(2)Li2Al2V trigonal bipyramids, corners with two equivalent O(5)Li2Al2V trigonal bipyramids, corners with two equivalent O(4)Li3AlV trigonal bipyramids, an edgeedge with one O(1)Li2Al2V trigonal bipyramid, an edgeedge with one O(2)Li2Al2V trigonal bipyramid, an edgeedge with one O(5)Li2Al2V trigonal bipyramid, an edgeedge with one O(6)Li2Al2V trigonal bipyramid, an edgeedge with one O(4)Li3AlV trigonal bipyramid, and an edgeedge with one O(3)Li4Al trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(1), one V(1), and one Al(2) atom to form OLi3AlV trigonal bipyramids that share a cornercorner with one O(2)Li2Al2V trigonal bipyramid, a cornercorner with one O(5)Li2Al2V trigonal bipyramid, corners with two equivalent O(1)Li2Al2V trigonal bipyramids, corners with two equivalent O(6)Li2Al2V trigonal bipyramids, corners with two equivalent O(3)Li4Al trigonal bipyramids, an edgeedge with one O(1)Li2Al2V trigonal bipyramid, an edgeedge with one O(2)Li2Al2V trigonal bipyramid, an edgeedge with one O(5)Li2Al2V trigonal bipyramid, an edgeedge with one O(6)Li2Al2V trigonal bipyramid, an edgeedge with one O(4)Li3AlV trigonal bipyramid, and an edgeedge with one O(3)Li4Al trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one V(1), one Al(1), and one Al(2) atom to form OLi2Al2V trigonal bipyramids that share a cornercorner with one O(2)Li2Al2V trigonal bipyramid, a cornercorner with one O(4)Li3AlV trigonal bipyramid, corners with two equivalent O(3)Li4Al trigonal bipyramids, corners with four equivalent O(1)Li2Al2V trigonal bipyramids, an edgeedge with one O(4)Li3AlV trigonal bipyramid, an edgeedge with one O(3)Li4Al trigonal bipyramid, edges with two equivalent O(2)Li2Al2V trigonal bipyramids, and edges with two equivalent O(6)Li2Al2V trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one V(1), one Al(1), and one Al(2) atom to form OLi2Al2V trigonal bipyramids that share a cornercorner with one O(1)Li2Al2V trigonal bipyramid, a cornercorner with one O(3)Li4Al trigonal bipyramid, corners with two equivalent O(4)Li3AlV trigonal bipyramids, corners with four equivalent O(2)Li2Al2V trigonal bipyramids, an edgeedge with one O(4)Li3AlV trigonal bipyramid, an edgeedge with one O(3)Li4Al trigonal bipyramid, edges with two equivalent O(1)Li2Al2V trigonal bipyramids, and edges with two equivalent O(5)Li2Al2V trigonal bipyramids.

Li3VAl2O6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(6), and two equivalent O(4) atoms to form LiO5 trigonal bipyramids that share a cornercorner with one Li(2)O5 trigonal bipyramid, a cornercorner with one Al(1)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent V(1)O5 trigonal bipyramids, corners with two equivalent Al(2)O5 trigonal bipyramids, an edgeedge with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(2)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, an edgeedge with one V(1)O5 trigonal bipyramid, an edgeedge with one Al(1)O5 trigonal bipyramid, and an edgeedge with one Al(2)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 2.09 Å. The Li(1)-O(3) bond length is 1.95 Å. The Li(1)-O(6) bond length is 2.13 Å. There is one shorter (2.08 Å) and one longer (2.21 Å) Li(1)-O(4) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form LiO5 trigonal bipyramids that share a cornercorner with one Li(1)O5 trigonal bipyramid, a cornercorner with one Al(1)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with four equivalent Al(2)O5 trigonal bipyramids, an edgeedge with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, edges with two equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. The Li(2)-O(1) bond length is 2.06 Å. The Li(2)-O(2) bond length is 2.17 Å. The Li(2)-O(3) bond length is 1.92 Å. The Li(2)-O(5) bond length is 2.04 Å. The Li(2)-O(6) bond length is 2.18 Å. In the third Li site, Li(3) is bonded to one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one V(1)O5 trigonal bipyramid, a cornercorner with one Al(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Al(1)O5 trigonal bipyramids, an edgeedge with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(2)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, an edgeedge with one V(1)O5 trigonal bipyramid, an edgeedge with one Al(1)O5 trigonal bipyramid, and an edgeedge with one Al(2)O5 trigonal bipyramid. The Li(3)-O(2) bond length is 2.22 Å. The Li(3)-O(4) bond length is 2.14 Å. The Li(3)-O(5) bond length is 2.22 Å. There is one shorter (1.95 Å) and one longer (1.97 Å) Li(3)-O(3) bond length. V(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share a cornercorner with one Li(3)O5 trigonal bipyramid, a cornercorner with one Al(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Al(1)O5 trigonal bipyramids, an edgeedge with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Al(2)O5 trigonal bipyramids. The V(1)-O(1) bond length is 2.12 Å. The V(1)-O(2) bond length is 1.95 Å. The V(1)-O(4) bond length is 1.91 Å. The V(1)-O(5) bond length is 2.11 Å. The V(1)-O(6) bond length is 1.97 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form AlO5 trigonal bipyramids that share a cornercorner with one Li(1)O5 trigonal bipyramid, a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with four equivalent V(1)O5 trigonal bipyramids, an edgeedge with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Al(2)O5 trigonal bipyramids. The Al(1)-O(1) bond length is 2.02 Å. The Al(1)-O(2) bond length is 1.86 Å. The Al(1)-O(3) bond length is 1.74 Å. The Al(1)-O(5) bond length is 1.98 Å. The Al(1)-O(6) bond length is 1.86 Å. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form AlO5 trigonal bipyramids that share a cornercorner with one Li(3)O5 trigonal bipyramid, a cornercorner with one V(1)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Li(2)O5 trigonal bipyramids, an edgeedge with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(3)O5 trigonal bipyramid, edges with two equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. The Al(2)-O(1) bond length is 1.82 Å. The Al(2)-O(2) bond length is 1.94 Å. The Al(2)-O(4) bond length is 1.80 Å. The Al(2)-O(5) bond length is 1.82 Å. The Al(2)-O(6) bond length is 1.95 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), one Al(1), and one Al(2) atom to form OLi2Al2V trigonal bipyramids that share a cornercorner with one O(6)Li2Al2V trigonal bipyramid, a cornercorner with one O(3)Li4Al trigonal bipyramid, corners with two equivalent O(4)Li3AlV trigonal bipyramids, corners with four equivalent O(5)Li2Al2V trigonal bipyramids, an edgeedge with one O(4)Li3AlV trigonal bipyramid, an edgeedge with one O(3)Li4Al trigonal bipyramid, edges with two equivalent O(2)Li2Al2V trigonal bipyramids, and edges with two equivalent O(6)Li2Al2V trigonal bipyramids. In the second O site, O(2) is bonded to one Li(2), one Li(3), one V(1), one Al(1), and one Al(2) atom to form OLi2Al2V trigonal bipyramids that share a cornercorner with one O(5)Li2Al2V trigonal bipyramid, a cornercorner with one O(4)Li3AlV trigonal bipyramid, corners with two equivalent O(3)Li4Al trigonal bipyramids, corners with four equivalent O(6)Li2Al2V trigonal bipyramids, an edgeedge with one O(4)Li3AlV trigonal bipyramid, an edgeedge with one O(3)Li4Al trigonal bipyramid, edges with two equivalent O(1)Li2Al2V trigonal bipyramids, and edges with two equivalent O(5)Li2Al2V trigonal bipyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Al(1) atom to form OLi4Al trigonal bipyramids that share a cornercorner with one O(1)Li2Al2V trigonal bipyramid, a cornercorner with one O(6)Li2Al2V trigonal bipyramid, corners with two equivalent O(2)Li2Al2V trigonal bipyramids, corners with two equivalent O(5)Li2Al2V trigonal bipyramids, corners with two equivalent O(4)Li3AlV trigonal bipyramids, an edgeedge with one O(1)Li2Al2V trigonal bipyramid, an edgeedge with one O(2)Li2Al2V trigonal bipyramid, an edgeedge with one O(5)Li2Al2V trigonal bipyramid, an edgeedge with one O(6)Li2Al2V trigonal bipyramid, an edgeedge with one O(4)Li3AlV trigonal bipyramid, and an edgeedge with one O(3)Li4Al trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(1), one V(1), and one Al(2) atom to form OLi3AlV trigonal bipyramids that share a cornercorner with one O(2)Li2Al2V trigonal bipyramid, a cornercorner with one O(5)Li2Al2V trigonal bipyramid, corners with two equivalent O(1)Li2Al2V trigonal bipyramids, corners with two equivalent O(6)Li2Al2V trigonal bipyramids, corners with two equivalent O(3)Li4Al trigonal bipyramids, an edgeedge with one O(1)Li2Al2V trigonal bipyramid, an edgeedge with one O(2)Li2Al2V trigonal bipyramid, an edgeedge with one O(5)Li2Al2V trigonal bipyramid, an edgeedge with one O(6)Li2Al2V trigonal bipyramid, an edgeedge with one O(4)Li3AlV trigonal bipyramid, and an edgeedge with one O(3)Li4Al trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one V(1), one Al(1), and one Al(2) atom to form OLi2Al2V trigonal bipyramids that share a cornercorner with one O(2)Li2Al2V trigonal bipyramid, a cornercorner with one O(4)Li3AlV trigonal bipyramid, corners with two equivalent O(3)Li4Al trigonal bipyramids, corners with four equivalent O(1)Li2Al2V trigonal bipyramids, an edgeedge with one O(4)Li3AlV trigonal bipyramid, an edgeedge with one O(3)Li4Al trigonal bipyramid, edges with two equivalent O(2)Li2Al2V trigonal bipyramids, and edges with two equivalent O(6)Li2Al2V trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one V(1), one Al(1), and one Al(2) atom to form OLi2Al2V trigonal bipyramids that share a cornercorner with one O(1)Li2Al2V trigonal bipyramid, a cornercorner with one O(3)Li4Al trigonal bipyramid, corners with two equivalent O(4)Li3AlV trigonal bipyramids, corners with four equivalent O(2)Li2Al2V trigonal bipyramids, an edgeedge with one O(4)Li3AlV trigonal bipyramid, an edgeedge with one O(3)Li4Al trigonal bipyramid, edges with two equivalent O(1)Li2Al2V trigonal bipyramids, and edges with two equivalent O(5)Li2Al2V trigonal bipyramids.

[CIF] data_Li3Al2VO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.197 _cell_length_b 5.884 _cell_length_c 9.990 _cell_angle_alpha 54.983 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Al2VO6 _chemical_formula_sum 'Li12 Al8 V4 O24' _cell_volume 490.882 _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 0.505 0.203 0.140 1.0 Li Li1 1 0.844 0.194 0.123 1.0 Li Li2 1 0.501 0.741 0.614 1.0 Li Li3 1 0.344 0.806 0.377 1.0 Li Li4 1 0.001 0.259 0.886 1.0 Li Li5 1 0.005 0.797 0.360 1.0 Li Li6 1 0.995 0.203 0.640 1.0 Li Li7 1 0.999 0.741 0.114 1.0 Li Li8 1 0.656 0.194 0.623 1.0 Li Li9 1 0.499 0.259 0.386 1.0 Li Li10 1 0.156 0.806 0.877 1.0 Li Li11 1 0.495 0.797 0.860 1.0 Al Al12 1 0.165 0.212 0.122 1.0 Al Al13 1 0.837 0.701 0.626 1.0 Al Al14 1 0.665 0.788 0.378 1.0 Al Al15 1 0.337 0.299 0.874 1.0 Al Al16 1 0.663 0.701 0.126 1.0 Al Al17 1 0.335 0.212 0.622 1.0 Al Al18 1 0.163 0.299 0.374 1.0 Al Al19 1 0.835 0.788 0.878 1.0 V V20 1 0.164 0.713 0.626 1.0 V V21 1 0.664 0.287 0.874 1.0 V V22 1 0.336 0.713 0.126 1.0 V V23 1 0.836 0.287 0.374 1.0 O O24 1 0.172 0.995 0.368 1.0 O O25 1 0.820 0.490 0.862 1.0 O O26 1 0.517 0.936 0.377 1.0 O O27 1 0.496 0.433 0.872 1.0 O O28 1 0.187 0.459 0.882 1.0 O O29 1 0.822 0.940 0.389 1.0 O O30 1 0.322 0.060 0.111 1.0 O O31 1 0.687 0.541 0.618 1.0 O O32 1 0.996 0.567 0.628 1.0 O O33 1 0.017 0.064 0.123 1.0 O O34 1 0.672 0.005 0.132 1.0 O O35 1 0.320 0.510 0.638 1.0 O O36 1 0.680 0.490 0.362 1.0 O O37 1 0.328 0.995 0.868 1.0 O O38 1 0.983 0.936 0.877 1.0 O O39 1 0.004 0.433 0.372 1.0 O O40 1 0.313 0.459 0.382 1.0 O O41 1 0.678 0.940 0.889 1.0 O O42 1 0.178 0.060 0.611 1.0 O O43 1 0.813 0.541 0.118 1.0 O O44 1 0.504 0.567 0.128 1.0 O O45 1 0.483 0.064 0.623 1.0 O O46 1 0.180 0.510 0.138 1.0 O O47 1 0.828 0.005 0.632 1.0 [/CIF]

Li2NiP2O7

P2_1/c

monoclinic

Li2NiP2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with two equivalent Ni(1)O5 trigonal bipyramids, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Ni(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, a cornercorner with one Li(1)O5 trigonal bipyramid, corners with three equivalent Ni(1)O5 trigonal bipyramids, and an edgeedge with one Li(1)O5 trigonal bipyramid. Ni(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form NiO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and an edgeedge with one Li(1)O5 trigonal bipyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and corners with three equivalent Ni(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Ni(1)O5 trigonal bipyramids, and corners with three equivalent Li(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom.

Li2NiP2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with two equivalent Ni(1)O5 trigonal bipyramids, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Ni(1)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 2.26 Å. The Li(1)-O(3) bond length is 2.13 Å. The Li(1)-O(4) bond length is 2.41 Å. The Li(1)-O(6) bond length is 2.29 Å. The Li(1)-O(7) bond length is 1.99 Å. In the second Li site, Li(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, a cornercorner with one Li(1)O5 trigonal bipyramid, corners with three equivalent Ni(1)O5 trigonal bipyramids, and an edgeedge with one Li(1)O5 trigonal bipyramid. The Li(2)-O(4) bond length is 2.01 Å. The Li(2)-O(5) bond length is 2.02 Å. The Li(2)-O(6) bond length is 2.04 Å. The Li(2)-O(7) bond length is 1.94 Å. Ni(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form NiO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and an edgeedge with one Li(1)O5 trigonal bipyramid. The Ni(1)-O(1) bond length is 2.03 Å. The Ni(1)-O(3) bond length is 2.06 Å. The Ni(1)-O(4) bond length is 2.05 Å. The Ni(1)-O(5) bond length is 2.07 Å. The Ni(1)-O(6) bond length is 2.10 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and corners with three equivalent Ni(1)O5 trigonal bipyramids. The P(1)-O(2) bond length is 1.61 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Ni(1)O5 trigonal bipyramids, and corners with three equivalent Li(1)O5 trigonal bipyramids. The P(2)-O(1) bond length is 1.55 Å. The P(2)-O(2) bond length is 1.66 Å. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.50 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom.

[CIF] data_Li2NiP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.347 _cell_length_b 5.049 _cell_length_c 9.337 _cell_angle_alpha 59.805 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2NiP2O7 _chemical_formula_sum 'Li8 Ni4 P8 O28' _cell_volume 543.806 _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 0.108 0.963 0.867 1.0 Li Li1 1 0.699 0.423 0.835 1.0 Li Li2 1 0.199 0.577 0.665 1.0 Li Li3 1 0.608 0.037 0.633 1.0 Li Li4 1 0.392 0.963 0.367 1.0 Li Li5 1 0.801 0.423 0.335 1.0 Li Li6 1 0.301 0.577 0.165 1.0 Li Li7 1 0.892 0.037 0.133 1.0 Ni Ni8 1 0.837 0.035 0.759 1.0 Ni Ni9 1 0.337 0.965 0.741 1.0 Ni Ni10 1 0.663 0.035 0.259 1.0 Ni Ni11 1 0.163 0.965 0.241 1.0 P P12 1 0.679 0.734 0.033 1.0 P P13 1 0.029 0.474 0.225 1.0 P P14 1 0.529 0.526 0.275 1.0 P P15 1 0.179 0.266 0.467 1.0 P P16 1 0.321 0.266 0.967 1.0 P P17 1 0.971 0.526 0.775 1.0 P P18 1 0.821 0.734 0.533 1.0 P P19 1 0.471 0.474 0.725 1.0 O O20 1 0.965 0.781 0.820 1.0 O O21 1 0.562 0.700 0.076 1.0 O O22 1 0.108 0.729 0.130 1.0 O O23 1 0.731 0.801 0.159 1.0 O O24 1 0.288 0.572 0.950 1.0 O O25 1 0.438 0.300 0.924 1.0 O O26 1 0.892 0.271 0.870 1.0 O O27 1 0.269 0.199 0.841 1.0 O O28 1 0.693 0.003 0.855 1.0 O O29 1 0.712 0.428 0.050 1.0 O O30 1 0.074 0.403 0.780 1.0 O O31 1 0.574 0.597 0.720 1.0 O O32 1 0.465 0.219 0.680 1.0 O O33 1 0.769 0.801 0.659 1.0 O O34 1 0.193 0.997 0.645 1.0 O O35 1 0.392 0.729 0.630 1.0 O O36 1 0.307 0.997 0.145 1.0 O O37 1 0.788 0.428 0.550 1.0 O O38 1 0.212 0.572 0.450 1.0 O O39 1 0.062 0.300 0.424 1.0 O O40 1 0.608 0.271 0.370 1.0 O O41 1 0.807 0.003 0.355 1.0 O O42 1 0.231 0.199 0.341 1.0 O O43 1 0.535 0.781 0.320 1.0 O O44 1 0.426 0.403 0.280 1.0 O O45 1 0.926 0.597 0.220 1.0 O O46 1 0.035 0.219 0.180 1.0 O O47 1 0.938 0.700 0.576 1.0 [/CIF]

MgTb5

R32

trigonal

MgTb5 crystallizes in the trigonal R32 space group. Mg(1) is bonded to six Tb(1,1,1,1,1,1) and six equivalent Tb(2) atoms to form MgTb12 cuboctahedra that share corners with six equivalent Mg(1)Tb12 cuboctahedra; corners with twelve equivalent Tb(2)Tb9Mg3 cuboctahedra; edges with six equivalent Mg(1)Tb12 cuboctahedra; edges with twelve Tb(1,1,1,1,1,1)Tb10Mg2 cuboctahedra; faces with eight Tb(2,2)Tb9Mg3 cuboctahedra; and faces with twelve Tb(1,1,1,1,1,1)Tb10Mg2 cuboctahedra. There are nine inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to two equivalent Mg(1); four Tb(2,2); and six Tb(1,1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight Tb(2,2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1)Tb10Mg2 cuboctahedra; and faces with eight Tb(2,2)Tb9Mg3 cuboctahedra. In the second Tb site, Tb(1) is bonded to two equivalent Mg(1); four Tb(2,2); and six Tb(1,1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight Tb(2,2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1,1)Tb10Mg2 cuboctahedra; and faces with eight Tb(2,2)Tb9Mg3 cuboctahedra. In the third Tb site, Tb(1) is bonded to two equivalent Mg(1); four Tb(2,2); and six Tb(1,1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight Tb(2,2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1,1)Tb10Mg2 cuboctahedra; and faces with eight Tb(2,2)Tb9Mg3 cuboctahedra. In the fourth Tb site, Tb(2) is bonded to three equivalent Mg(1); three equivalent Tb(2); and six Tb(1,1,1,1,1,1) atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent Mg(1)Tb12 cuboctahedra; corners with twelve Tb(2,2)Tb9Mg3 cuboctahedra; edges with six equivalent Tb(2)Tb9Mg3 cuboctahedra; edges with twelve Tb(1,1,1,1,1,1)Tb10Mg2 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with four equivalent Tb(2)Tb9Mg3 cuboctahedra; and faces with twelve Tb(1,1,1,1,1,1)Tb10Mg2 cuboctahedra. In the fifth Tb site, Tb(1) is bonded to two equivalent Mg(1); four Tb(2,2); and six equivalent Tb(1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight Tb(2,2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1)Tb10Mg2 cuboctahedra; and faces with eight Tb(2,2)Tb9Mg3 cuboctahedra. In the sixth Tb site, Tb(2) is bonded to three equivalent Mg(1); three equivalent Tb(2); and six Tb(1,1,1,1) atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent Mg(1)Tb12 cuboctahedra; corners with twelve equivalent Tb(2)Tb9Mg3 cuboctahedra; edges with six equivalent Tb(2)Tb9Mg3 cuboctahedra; edges with twelve Tb(1,1,1,1)Tb10Mg2 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with four equivalent Tb(2)Tb9Mg3 cuboctahedra; and faces with twelve Tb(1,1,1,1)Tb10Mg2 cuboctahedra. In the seventh Tb site, Tb(1) is bonded to two equivalent Mg(1); four equivalent Tb(2); and six Tb(1,1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight equivalent Tb(2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1,1)Tb10Mg2 cuboctahedra; and faces with eight equivalent Tb(2)Tb9Mg3 cuboctahedra. In the eighth Tb site, Tb(1) is bonded to two equivalent Mg(1); four equivalent Tb(2); and six Tb(1,1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight equivalent Tb(2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1)Tb10Mg2 cuboctahedra; and faces with eight equivalent Tb(2)Tb9Mg3 cuboctahedra. In the ninth Tb site, Tb(1) is bonded to two equivalent Mg(1); four equivalent Tb(2); and six Tb(1,1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight equivalent Tb(2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1,1)Tb10Mg2 cuboctahedra; and faces with eight equivalent Tb(2)Tb9Mg3 cuboctahedra.

MgTb5 crystallizes in the trigonal R32 space group. Mg(1) is bonded to six Tb(1,1,1,1,1,1) and six equivalent Tb(2) atoms to form MgTb12 cuboctahedra that share corners with six equivalent Mg(1)Tb12 cuboctahedra; corners with twelve equivalent Tb(2)Tb9Mg3 cuboctahedra; edges with six equivalent Mg(1)Tb12 cuboctahedra; edges with twelve Tb(1,1,1,1,1,1)Tb10Mg2 cuboctahedra; faces with eight Tb(2,2)Tb9Mg3 cuboctahedra; and faces with twelve Tb(1,1,1,1,1,1)Tb10Mg2 cuboctahedra. All Mg(1)-Tb(1,1,1,1,1,1) bond lengths are 3.45 Å. All Mg(1)-Tb(2) bond lengths are 3.56 Å. There are nine inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to two equivalent Mg(1); four Tb(2,2); and six Tb(1,1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight Tb(2,2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1)Tb10Mg2 cuboctahedra; and faces with eight Tb(2,2)Tb9Mg3 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.51 Å) Tb(1)-Tb(2,2) bond lengths. There are four shorter (3.52 Å) and two longer (3.63 Å) Tb(1)-Tb(1,1) bond lengths. In the second Tb site, Tb(1) is bonded to two equivalent Mg(1); four Tb(2,2); and six Tb(1,1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight Tb(2,2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1,1)Tb10Mg2 cuboctahedra; and faces with eight Tb(2,2)Tb9Mg3 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.51 Å) Tb(1)-Tb(2,2) bond lengths. There are two shorter (3.52 Å) and one longer (3.63 Å) Tb(1)-Tb(1) bond length. In the third Tb site, Tb(1) is bonded to two equivalent Mg(1); four Tb(2,2); and six Tb(1,1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight Tb(2,2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1,1)Tb10Mg2 cuboctahedra; and faces with eight Tb(2,2)Tb9Mg3 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.51 Å) Tb(1)-Tb(2,2) bond lengths. In the fourth Tb site, Tb(2) is bonded to three equivalent Mg(1); three equivalent Tb(2); and six Tb(1,1,1,1,1,1) atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent Mg(1)Tb12 cuboctahedra; corners with twelve Tb(2,2)Tb9Mg3 cuboctahedra; edges with six equivalent Tb(2)Tb9Mg3 cuboctahedra; edges with twelve Tb(1,1,1,1,1,1)Tb10Mg2 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with four equivalent Tb(2)Tb9Mg3 cuboctahedra; and faces with twelve Tb(1,1,1,1,1,1)Tb10Mg2 cuboctahedra. All Tb(2)-Tb(2) bond lengths are 3.56 Å. All Tb(2)-Tb(1,1,1) bond lengths are 3.43 Å. In the fifth Tb site, Tb(1) is bonded to two equivalent Mg(1); four Tb(2,2); and six equivalent Tb(1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight Tb(2,2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1)Tb10Mg2 cuboctahedra; and faces with eight Tb(2,2)Tb9Mg3 cuboctahedra. Both Tb(1)-Mg(1) bond lengths are 3.45 Å. There are two shorter (3.43 Å) and two longer (3.51 Å) Tb(1)-Tb(2,2) bond lengths. There are four shorter (3.52 Å) and two longer (3.63 Å) Tb(1)-Tb(1) bond lengths. In the sixth Tb site, Tb(2) is bonded to three equivalent Mg(1); three equivalent Tb(2); and six Tb(1,1,1,1) atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent Mg(1)Tb12 cuboctahedra; corners with twelve equivalent Tb(2)Tb9Mg3 cuboctahedra; edges with six equivalent Tb(2)Tb9Mg3 cuboctahedra; edges with twelve Tb(1,1,1,1)Tb10Mg2 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with four equivalent Tb(2)Tb9Mg3 cuboctahedra; and faces with twelve Tb(1,1,1,1)Tb10Mg2 cuboctahedra. All Tb(2)-Mg(1) bond lengths are 3.56 Å. All Tb(2)-Tb(2) bond lengths are 3.56 Å. In the seventh Tb site, Tb(1) is bonded to two equivalent Mg(1); four equivalent Tb(2); and six Tb(1,1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight equivalent Tb(2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1,1)Tb10Mg2 cuboctahedra; and faces with eight equivalent Tb(2)Tb9Mg3 cuboctahedra. There are four shorter (3.52 Å) and two longer (3.63 Å) Tb(1)-Tb(1,1) bond lengths. In the eighth Tb site, Tb(1) is bonded to two equivalent Mg(1); four equivalent Tb(2); and six Tb(1,1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight equivalent Tb(2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1)Tb10Mg2 cuboctahedra; and faces with eight equivalent Tb(2)Tb9Mg3 cuboctahedra. There are two shorter (3.52 Å) and one longer (3.63 Å) Tb(1)-Tb(1) bond length. In the ninth Tb site, Tb(1) is bonded to two equivalent Mg(1); four equivalent Tb(2); and six Tb(1,1) atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen Tb(1,1,1,1,1)Tb10Mg2 cuboctahedra; edges with four equivalent Mg(1)Tb12 cuboctahedra; edges with six equivalent Tb(1)Tb10Mg2 cuboctahedra; edges with eight equivalent Tb(2)Tb9Mg3 cuboctahedra; faces with four equivalent Mg(1)Tb12 cuboctahedra; faces with eight Tb(1,1,1,1)Tb10Mg2 cuboctahedra; and faces with eight equivalent Tb(2)Tb9Mg3 cuboctahedra.

[CIF] data_Tb5Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.616 _cell_length_b 6.616 _cell_length_c 6.616 _cell_angle_alpha 55.500 _cell_angle_beta 55.500 _cell_angle_gamma 55.500 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb5Mg _chemical_formula_sum 'Tb5 Mg1' _cell_volume 183.385 _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 0.659 0.341 0.000 1.0 Tb Tb1 1 0.000 0.659 0.341 1.0 Tb Tb2 1 0.341 0.000 0.659 1.0 Tb Tb3 1 0.832 0.832 0.832 1.0 Tb Tb4 1 0.168 0.168 0.168 1.0 Mg Mg5 1 0.500 0.500 0.500 1.0 [/CIF]

(K)3Zn

I4/mmm

tetragonal

(K)3Zn crystallizes in the tetragonal I4/mmm space group. The structure consists of two 7440-66-6 atoms inside a K framework. In the K framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent K(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to eight equivalent K(1) atoms.

(K)3Zn crystallizes in the tetragonal I4/mmm space group. The structure consists of two 7440-66-6 atoms inside a K framework. In the K framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent K(2) atoms. All K(1)-K(2) bond lengths are 4.19 Å. In the second K site, K(2) is bonded in a 8-coordinate geometry to eight equivalent K(1) atoms.

[CIF] data_K3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.213 _cell_length_b 7.213 _cell_length_c 7.213 _cell_angle_alpha 130.617 _cell_angle_beta 130.617 _cell_angle_gamma 72.422 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Zn _chemical_formula_sum 'K3 Zn1' _cell_volume 211.355 _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 K K0 1 0.750 0.250 0.500 1.0 K K1 1 0.250 0.750 0.500 1.0 K K2 1 0.500 0.500 0.000 1.0 Zn Zn3 1 0.000 0.000 0.000 1.0 [/CIF]

NdLaN2

R-3m

trigonal

NdLaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Nd(1) is bonded to six equivalent N(1) atoms to form NdN6 octahedra that share corners with six equivalent La(1)N6 octahedra, edges with six equivalent Nd(1)N6 octahedra, and edges with six equivalent La(1)N6 octahedra. The corner-sharing octahedral tilt angles are 1°. La(1) is bonded to six equivalent N(1) atoms to form LaN6 octahedra that share corners with six equivalent Nd(1)N6 octahedra, edges with six equivalent Nd(1)N6 octahedra, and edges with six equivalent La(1)N6 octahedra. The corner-sharing octahedral tilt angles are 1°. N(1) is bonded to three equivalent Nd(1) and three equivalent La(1) atoms to form a mixture of edge and corner-sharing NLa3Nd3 octahedra. The corner-sharing octahedra are not tilted.

NdLaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Nd(1) is bonded to six equivalent N(1) atoms to form NdN6 octahedra that share corners with six equivalent La(1)N6 octahedra, edges with six equivalent Nd(1)N6 octahedra, and edges with six equivalent La(1)N6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nd(1)-N(1) bond lengths are 2.60 Å. La(1) is bonded to six equivalent N(1) atoms to form LaN6 octahedra that share corners with six equivalent Nd(1)N6 octahedra, edges with six equivalent Nd(1)N6 octahedra, and edges with six equivalent La(1)N6 octahedra. The corner-sharing octahedral tilt angles are 1°. All La(1)-N(1) bond lengths are 2.63 Å. N(1) is bonded to three equivalent Nd(1) and three equivalent La(1) atoms to form a mixture of edge and corner-sharing NLa3Nd3 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_LaNdN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.410 _cell_length_b 6.410 _cell_length_c 6.410 _cell_angle_alpha 33.498 _cell_angle_beta 33.498 _cell_angle_gamma 33.498 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNdN2 _chemical_formula_sum 'La1 Nd1 N2' _cell_volume 71.443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.500 0.500 0.500 1.0 Nd Nd1 1 0.000 0.000 0.000 1.0 N N2 1 0.251 0.251 0.251 1.0 N N3 1 0.749 0.749 0.749 1.0 [/CIF]

CuO2F

Pmn2_1

orthorhombic

CuO2F crystallizes in the orthorhombic Pmn2_1 space group. Cu(1) is bonded to one O(2), two equivalent O(1), and three equivalent F(1) atoms to form a mixture of edge and corner-sharing CuO3F3 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one O(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one O(1) atom. F(1) is bonded in a distorted trigonal planar geometry to three equivalent Cu(1) atoms.

CuO2F crystallizes in the orthorhombic Pmn2_1 space group. Cu(1) is bonded to one O(2), two equivalent O(1), and three equivalent F(1) atoms to form a mixture of edge and corner-sharing CuO3F3 octahedra. The corner-sharing octahedral tilt angles are 50°. The Cu(1)-O(2) bond length is 1.95 Å. Both Cu(1)-O(1) bond lengths are 2.07 Å. There is one shorter (2.00 Å) and two longer (2.11 Å) Cu(1)-F(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one O(2) atom. The O(1)-O(2) bond length is 1.31 Å. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one O(1) atom. F(1) is bonded in a distorted trigonal planar geometry to three equivalent Cu(1) atoms.

[CIF] data_CuO2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.182 _cell_length_b 4.624 _cell_length_c 5.896 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuO2F _chemical_formula_sum 'Cu2 O4 F2' _cell_volume 86.756 _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 Cu Cu0 1 0.000 0.676 0.794 1.0 Cu Cu1 1 0.500 0.176 0.206 1.0 O O2 1 0.000 0.996 0.381 1.0 O O3 1 0.500 0.496 0.619 1.0 O O4 1 0.500 0.521 0.397 1.0 O O5 1 0.000 0.021 0.603 1.0 F F6 1 0.000 0.352 0.017 1.0 F F7 1 0.500 0.852 0.983 1.0 [/CIF]

Ho2C(NO)2

P-3m1

trigonal

Ho2C(NO)2 crystallizes in the trigonal P-3m1 space group. Ho(1) is bonded in a 7-coordinate geometry to three equivalent N(1) and four equivalent O(1) atoms. C(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a 4-coordinate geometry to three equivalent Ho(1) and one C(1) atom. O(1) is bonded to four equivalent Ho(1) atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.

Ho2C(NO)2 crystallizes in the trigonal P-3m1 space group. Ho(1) is bonded in a 7-coordinate geometry to three equivalent N(1) and four equivalent O(1) atoms. All Ho(1)-N(1) bond lengths are 2.57 Å. There are three shorter (2.23 Å) and one longer (2.29 Å) Ho(1)-O(1) bond length. C(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both C(1)-N(1) bond lengths are 1.24 Å. N(1) is bonded in a 4-coordinate geometry to three equivalent Ho(1) and one C(1) atom. O(1) is bonded to four equivalent Ho(1) atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.

[CIF] data_Ho2C(NO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.713 _cell_length_b 3.713 _cell_length_c 8.181 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2C(NO)2 _chemical_formula_sum 'Ho2 C1 N2 O2' _cell_volume 97.671 _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 0.667 0.333 0.177 1.0 Ho Ho1 1 0.333 0.667 0.823 1.0 C C2 1 0.000 0.000 0.500 1.0 N N3 1 0.000 0.000 0.349 1.0 N N4 1 0.000 0.000 0.651 1.0 O O5 1 0.333 0.667 0.103 1.0 O O6 1 0.667 0.333 0.897 1.0 [/CIF]

Eu3Ga5

Cmcm

orthorhombic

Eu3Ga5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 9-coordinate geometry to two equivalent Ga(2), three equivalent Ga(1), and four equivalent Ga(3) atoms. In the second Eu site, Eu(2) is bonded in a 11-coordinate geometry to two equivalent Ga(1), four equivalent Ga(3), and five equivalent Ga(2) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to three equivalent Eu(1), four equivalent Eu(2), and two equivalent Ga(3) atoms. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to one Eu(1), five equivalent Eu(2), one Ga(2), and three equivalent Ga(3) atoms. In the third Ga site, Ga(3) is bonded in a 10-coordinate geometry to two equivalent Eu(1), four equivalent Eu(2), one Ga(1), and three equivalent Ga(2) atoms.

Eu3Ga5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 9-coordinate geometry to two equivalent Ga(2), three equivalent Ga(1), and four equivalent Ga(3) atoms. Both Eu(1)-Ga(2) bond lengths are 3.29 Å. There are two shorter (3.18 Å) and one longer (3.21 Å) Eu(1)-Ga(1) bond length. All Eu(1)-Ga(3) bond lengths are 3.36 Å. In the second Eu site, Eu(2) is bonded in a 11-coordinate geometry to two equivalent Ga(1), four equivalent Ga(3), and five equivalent Ga(2) atoms. Both Eu(2)-Ga(1) bond lengths are 3.24 Å. There are a spread of Eu(2)-Ga(3) bond distances ranging from 3.17-3.37 Å. There are a spread of Eu(2)-Ga(2) bond distances ranging from 3.14-3.41 Å. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to three equivalent Eu(1), four equivalent Eu(2), and two equivalent Ga(3) atoms. Both Ga(1)-Ga(3) bond lengths are 2.67 Å. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to one Eu(1), five equivalent Eu(2), one Ga(2), and three equivalent Ga(3) atoms. The Ga(2)-Ga(2) bond length is 2.73 Å. There are two shorter (2.66 Å) and one longer (2.76 Å) Ga(2)-Ga(3) bond length. In the third Ga site, Ga(3) is bonded in a 10-coordinate geometry to two equivalent Eu(1), four equivalent Eu(2), one Ga(1), and three equivalent Ga(2) atoms.

[CIF] data_Eu3Ga5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.894 _cell_length_b 5.894 _cell_length_c 15.161 _cell_angle_alpha 90.002 _cell_angle_beta 89.998 _cell_angle_gamma 134.664 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu3Ga5 _chemical_formula_sum 'Eu6 Ga10' _cell_volume 374.622 _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 0.875 0.125 0.750 1.0 Eu Eu1 1 0.125 0.875 0.250 1.0 Eu Eu2 1 0.591 0.409 0.891 1.0 Eu Eu3 1 0.591 0.409 0.609 1.0 Eu Eu4 1 0.409 0.591 0.391 1.0 Eu Eu5 1 0.409 0.591 0.109 1.0 Ga Ga6 1 0.171 0.829 0.750 1.0 Ga Ga7 1 0.829 0.171 0.250 1.0 Ga Ga8 1 0.117 0.883 0.033 1.0 Ga Ga9 1 0.117 0.883 0.467 1.0 Ga Ga10 1 0.706 0.294 0.098 1.0 Ga Ga11 1 0.706 0.294 0.402 1.0 Ga Ga12 1 0.294 0.706 0.902 1.0 Ga Ga13 1 0.294 0.706 0.598 1.0 Ga Ga14 1 0.883 0.117 0.967 1.0 Ga Ga15 1 0.883 0.117 0.533 1.0 [/CIF]

Ac3Er

P6_3/mmc

hexagonal

Ac3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ac(1) is bonded to eight equivalent Ac(1) and four equivalent Er(1) atoms to form AcAc8Er4 cuboctahedra that share corners with four equivalent Er(1)Ac12 cuboctahedra, corners with fourteen equivalent Ac(1)Ac8Er4 cuboctahedra, edges with six equivalent Er(1)Ac12 cuboctahedra, edges with twelve equivalent Ac(1)Ac8Er4 cuboctahedra, faces with four equivalent Er(1)Ac12 cuboctahedra, and faces with sixteen equivalent Ac(1)Ac8Er4 cuboctahedra. Er(1) is bonded to twelve equivalent Ac(1) atoms to form ErAc12 cuboctahedra that share corners with six equivalent Er(1)Ac12 cuboctahedra, corners with twelve equivalent Ac(1)Ac8Er4 cuboctahedra, edges with eighteen equivalent Ac(1)Ac8Er4 cuboctahedra, faces with eight equivalent Er(1)Ac12 cuboctahedra, and faces with twelve equivalent Ac(1)Ac8Er4 cuboctahedra.

Ac3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ac(1) is bonded to eight equivalent Ac(1) and four equivalent Er(1) atoms to form AcAc8Er4 cuboctahedra that share corners with four equivalent Er(1)Ac12 cuboctahedra, corners with fourteen equivalent Ac(1)Ac8Er4 cuboctahedra, edges with six equivalent Er(1)Ac12 cuboctahedra, edges with twelve equivalent Ac(1)Ac8Er4 cuboctahedra, faces with four equivalent Er(1)Ac12 cuboctahedra, and faces with sixteen equivalent Ac(1)Ac8Er4 cuboctahedra. There are a spread of Ac(1)-Ac(1) bond distances ranging from 3.84-3.98 Å. There are two shorter (3.83 Å) and two longer (3.91 Å) Ac(1)-Er(1) bond lengths. Er(1) is bonded to twelve equivalent Ac(1) atoms to form ErAc12 cuboctahedra that share corners with six equivalent Er(1)Ac12 cuboctahedra, corners with twelve equivalent Ac(1)Ac8Er4 cuboctahedra, edges with eighteen equivalent Ac(1)Ac8Er4 cuboctahedra, faces with eight equivalent Er(1)Ac12 cuboctahedra, and faces with twelve equivalent Ac(1)Ac8Er4 cuboctahedra.

[CIF] data_Ac3Er _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.817 _cell_length_b 7.817 _cell_length_c 6.258 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ac3Er _chemical_formula_sum 'Ac6 Er2' _cell_volume 331.174 _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 Ac Ac0 1 0.170 0.339 0.250 1.0 Ac Ac1 1 0.661 0.830 0.250 1.0 Ac Ac2 1 0.170 0.830 0.250 1.0 Ac Ac3 1 0.830 0.661 0.750 1.0 Ac Ac4 1 0.339 0.170 0.750 1.0 Ac Ac5 1 0.830 0.170 0.750 1.0 Er Er6 1 0.333 0.667 0.750 1.0 Er Er7 1 0.667 0.333 0.250 1.0 [/CIF]

Li4FeCo5O12

P1

triclinic

Li4FeCo5O12 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(2), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(2), one O(5), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. Fe(1) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form FeO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Co(3)O6 octahedra. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra and edges with three equivalent Co(3)O6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra and edges with three equivalent Co(2)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing CoO6 octahedra. In the fifth Co site, Co(5) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing CoO6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Fe(1), one Co(2), and one Co(3) atom to form OLi2FeCo2 trigonal bipyramids that share a cornercorner with one O(10)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(2)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(8)Li2FeCo2 trigonal bipyramid, corners with two equivalent O(4)Li2Co3 trigonal bipyramids, an edgeedge with one O(3)Li2Co3 trigonal bipyramid, an edgeedge with one O(10)Li2FeCo2 trigonal bipyramid, an edgeedge with one O(2)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(8)Li2FeCo2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Fe(1), one Co(2), and one Co(3) atom to form OLi2FeCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(10)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(8)Li2FeCo2 trigonal bipyramid, corners with two equivalent O(7)Li2Co3 trigonal bipyramids, an edgeedge with one O(5)Li2Co3 trigonal bipyramid, an edgeedge with one O(1)Li2FeCo2 trigonal bipyramid, an edgeedge with one O(8)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(10)Li2FeCo2 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Co(1), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share a cornercorner with one O(4)Li2Co3 trigonal bipyramid, a cornercorner with one O(5)Li2Co3 trigonal bipyramid, a cornercorner with one O(7)Li2Co3 trigonal bipyramid, corners with two equivalent O(8)Li2FeCo2 trigonal bipyramids, an edgeedge with one O(5)Li2Co3 trigonal bipyramid, an edgeedge with one O(7)Li2Co3 trigonal bipyramid, an edgeedge with one O(1)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(4)Li2Co3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Co(1), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 trigonal bipyramid, a cornercorner with one O(5)Li2Co3 trigonal bipyramid, a cornercorner with one O(7)Li2Co3 trigonal bipyramid, corners with two equivalent O(1)Li2FeCo2 trigonal bipyramids, an edgeedge with one O(5)Li2Co3 trigonal bipyramid, an edgeedge with one O(7)Li2Co3 trigonal bipyramid, an edgeedge with one O(8)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(3)Li2Co3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Co(1), one Co(4), and one Co(5) atom to form distorted OLi2Co3 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 trigonal bipyramid, a cornercorner with one O(4)Li2Co3 trigonal bipyramid, a cornercorner with one O(7)Li2Co3 trigonal bipyramid, corners with two equivalent O(10)Li2FeCo2 trigonal bipyramids, an edgeedge with one O(3)Li2Co3 trigonal bipyramid, an edgeedge with one O(4)Li2Co3 trigonal bipyramid, an edgeedge with one O(2)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(7)Li2Co3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Co(1), one Co(4), and one Co(5) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Co(1), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 trigonal bipyramid, a cornercorner with one O(4)Li2Co3 trigonal bipyramid, a cornercorner with one O(5)Li2Co3 trigonal bipyramid, corners with two equivalent O(2)Li2FeCo2 trigonal bipyramids, an edgeedge with one O(3)Li2Co3 trigonal bipyramid, an edgeedge with one O(4)Li2Co3 trigonal bipyramid, an edgeedge with one O(10)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(5)Li2Co3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Fe(1), one Co(2), and one Co(3) atom to form OLi2FeCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(10)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(2)Li2FeCo2 trigonal bipyramid, corners with two equivalent O(3)Li2Co3 trigonal bipyramids, an edgeedge with one O(4)Li2Co3 trigonal bipyramid, an edgeedge with one O(10)Li2FeCo2 trigonal bipyramid, an edgeedge with one O(2)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(1)Li2FeCo2 trigonal bipyramids. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Fe(1), one Co(2), and one Co(3) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Fe(1), one Co(2), and one Co(3) atom to form OLi2FeCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(2)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(8)Li2FeCo2 trigonal bipyramid, corners with two equivalent O(5)Li2Co3 trigonal bipyramids, an edgeedge with one O(7)Li2Co3 trigonal bipyramid, an edgeedge with one O(1)Li2FeCo2 trigonal bipyramid, an edgeedge with one O(8)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(2)Li2FeCo2 trigonal bipyramids. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Fe(1), one Co(2), and one Co(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Co(1), one Co(4), and one Co(5) atom.

Li4FeCo5O12 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(2), one O(5), and one O(7) atom. The Li(1)-O(10) bond length is 1.99 Å. The Li(1)-O(2) bond length is 2.03 Å. The Li(1)-O(5) bond length is 2.08 Å. The Li(1)-O(7) bond length is 2.02 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. The Li(2)-O(1) bond length is 2.03 Å. The Li(2)-O(3) bond length is 2.07 Å. The Li(2)-O(4) bond length is 2.03 Å. The Li(2)-O(8) bond length is 1.98 Å. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(2), one O(5), and one O(7) atom. The Li(3)-O(10) bond length is 2.05 Å. The Li(3)-O(2) bond length is 1.96 Å. The Li(3)-O(5) bond length is 2.04 Å. The Li(3)-O(7) bond length is 2.05 Å. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. The Li(4)-O(1) bond length is 1.97 Å. The Li(4)-O(3) bond length is 2.03 Å. The Li(4)-O(4) bond length is 2.06 Å. The Li(4)-O(8) bond length is 2.02 Å. Fe(1) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form FeO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Co(3)O6 octahedra. The Fe(1)-O(1) bond length is 2.01 Å. The Fe(1)-O(10) bond length is 2.01 Å. The Fe(1)-O(11) bond length is 1.93 Å. The Fe(1)-O(2) bond length is 2.01 Å. The Fe(1)-O(8) bond length is 2.01 Å. The Fe(1)-O(9) bond length is 1.93 Å. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing CoO6 octahedra. The Co(1)-O(12) bond length is 1.91 Å. The Co(1)-O(3) bond length is 1.92 Å. The Co(1)-O(4) bond length is 1.94 Å. The Co(1)-O(5) bond length is 1.92 Å. The Co(1)-O(6) bond length is 1.90 Å. The Co(1)-O(7) bond length is 1.94 Å. In the second Co site, Co(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra and edges with three equivalent Co(3)O6 octahedra. The Co(2)-O(1) bond length is 1.95 Å. The Co(2)-O(10) bond length is 1.91 Å. The Co(2)-O(11) bond length is 1.90 Å. The Co(2)-O(2) bond length is 1.95 Å. The Co(2)-O(8) bond length is 1.91 Å. The Co(2)-O(9) bond length is 1.90 Å. In the third Co site, Co(3) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra and edges with three equivalent Co(2)O6 octahedra. The Co(3)-O(1) bond length is 1.91 Å. The Co(3)-O(10) bond length is 1.95 Å. The Co(3)-O(11) bond length is 1.90 Å. The Co(3)-O(2) bond length is 1.91 Å. The Co(3)-O(8) bond length is 1.95 Å. The Co(3)-O(9) bond length is 1.90 Å. In the fourth Co site, Co(4) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing CoO6 octahedra. The Co(4)-O(12) bond length is 1.86 Å. The Co(4)-O(3) bond length is 1.93 Å. The Co(4)-O(4) bond length is 1.91 Å. The Co(4)-O(5) bond length is 1.93 Å. The Co(4)-O(6) bond length is 1.87 Å. The Co(4)-O(7) bond length is 1.91 Å. In the fifth Co site, Co(5) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing CoO6 octahedra. The Co(5)-O(12) bond length is 1.91 Å. The Co(5)-O(3) bond length is 1.93 Å. The Co(5)-O(4) bond length is 1.95 Å. The Co(5)-O(5) bond length is 1.94 Å. The Co(5)-O(6) bond length is 1.91 Å. The Co(5)-O(7) bond length is 1.94 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Fe(1), one Co(2), and one Co(3) atom to form OLi2FeCo2 trigonal bipyramids that share a cornercorner with one O(10)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(2)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(8)Li2FeCo2 trigonal bipyramid, corners with two equivalent O(4)Li2Co3 trigonal bipyramids, an edgeedge with one O(3)Li2Co3 trigonal bipyramid, an edgeedge with one O(10)Li2FeCo2 trigonal bipyramid, an edgeedge with one O(2)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(8)Li2FeCo2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Fe(1), one Co(2), and one Co(3) atom to form OLi2FeCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(10)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(8)Li2FeCo2 trigonal bipyramid, corners with two equivalent O(7)Li2Co3 trigonal bipyramids, an edgeedge with one O(5)Li2Co3 trigonal bipyramid, an edgeedge with one O(1)Li2FeCo2 trigonal bipyramid, an edgeedge with one O(8)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(10)Li2FeCo2 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Co(1), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share a cornercorner with one O(4)Li2Co3 trigonal bipyramid, a cornercorner with one O(5)Li2Co3 trigonal bipyramid, a cornercorner with one O(7)Li2Co3 trigonal bipyramid, corners with two equivalent O(8)Li2FeCo2 trigonal bipyramids, an edgeedge with one O(5)Li2Co3 trigonal bipyramid, an edgeedge with one O(7)Li2Co3 trigonal bipyramid, an edgeedge with one O(1)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(4)Li2Co3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Co(1), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 trigonal bipyramid, a cornercorner with one O(5)Li2Co3 trigonal bipyramid, a cornercorner with one O(7)Li2Co3 trigonal bipyramid, corners with two equivalent O(1)Li2FeCo2 trigonal bipyramids, an edgeedge with one O(5)Li2Co3 trigonal bipyramid, an edgeedge with one O(7)Li2Co3 trigonal bipyramid, an edgeedge with one O(8)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(3)Li2Co3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Co(1), one Co(4), and one Co(5) atom to form distorted OLi2Co3 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 trigonal bipyramid, a cornercorner with one O(4)Li2Co3 trigonal bipyramid, a cornercorner with one O(7)Li2Co3 trigonal bipyramid, corners with two equivalent O(10)Li2FeCo2 trigonal bipyramids, an edgeedge with one O(3)Li2Co3 trigonal bipyramid, an edgeedge with one O(4)Li2Co3 trigonal bipyramid, an edgeedge with one O(2)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(7)Li2Co3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Co(1), one Co(4), and one Co(5) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Co(1), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 trigonal bipyramid, a cornercorner with one O(4)Li2Co3 trigonal bipyramid, a cornercorner with one O(5)Li2Co3 trigonal bipyramid, corners with two equivalent O(2)Li2FeCo2 trigonal bipyramids, an edgeedge with one O(3)Li2Co3 trigonal bipyramid, an edgeedge with one O(4)Li2Co3 trigonal bipyramid, an edgeedge with one O(10)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(5)Li2Co3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Fe(1), one Co(2), and one Co(3) atom to form OLi2FeCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(10)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(2)Li2FeCo2 trigonal bipyramid, corners with two equivalent O(3)Li2Co3 trigonal bipyramids, an edgeedge with one O(4)Li2Co3 trigonal bipyramid, an edgeedge with one O(10)Li2FeCo2 trigonal bipyramid, an edgeedge with one O(2)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(1)Li2FeCo2 trigonal bipyramids. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Fe(1), one Co(2), and one Co(3) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Fe(1), one Co(2), and one Co(3) atom to form OLi2FeCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(2)Li2FeCo2 trigonal bipyramid, a cornercorner with one O(8)Li2FeCo2 trigonal bipyramid, corners with two equivalent O(5)Li2Co3 trigonal bipyramids, an edgeedge with one O(7)Li2Co3 trigonal bipyramid, an edgeedge with one O(1)Li2FeCo2 trigonal bipyramid, an edgeedge with one O(8)Li2FeCo2 trigonal bipyramid, and edges with two equivalent O(2)Li2FeCo2 trigonal bipyramids. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Fe(1), one Co(2), and one Co(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Co(1), one Co(4), and one Co(5) atom.

[CIF] data_Li4FeCo5O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.949 _cell_length_b 4.924 _cell_length_c 9.962 _cell_angle_alpha 89.918 _cell_angle_beta 89.945 _cell_angle_gamma 59.833 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4FeCo5O12 _chemical_formula_sum 'Li4 Fe1 Co5 O12' _cell_volume 209.871 _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 0.154 0.511 0.748 1.0 Li Li1 1 0.342 0.497 0.251 1.0 Li Li2 1 0.654 0.508 0.749 1.0 Li Li3 1 0.841 0.499 0.250 1.0 Fe Fe4 1 0.003 0.999 0.000 1.0 Co Co5 1 0.165 0.669 0.499 1.0 Co Co6 1 0.669 0.668 0.000 1.0 Co Co7 1 0.338 0.329 1.000 1.0 Co Co8 1 0.836 0.325 0.500 1.0 Co Co9 1 0.499 1.000 0.500 1.0 O O10 1 0.010 0.646 0.106 1.0 O O11 1 0.346 0.648 0.894 1.0 O O12 1 0.164 0.336 0.399 1.0 O O13 1 0.507 0.657 0.399 1.0 O O14 1 0.498 0.337 0.600 1.0 O O15 1 0.165 0.002 0.596 1.0 O O16 1 0.834 0.657 0.600 1.0 O O17 1 0.659 0.350 0.106 1.0 O O18 1 0.338 0.999 0.099 1.0 O O19 1 0.995 0.351 0.894 1.0 O O20 1 0.669 0.998 0.901 1.0 O O21 1 0.830 0.005 0.403 1.0 [/CIF]

Li3Pu

Fm-3m

cubic

Li3Pu 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 body-centered cubic geometry to four equivalent Li(2) and four equivalent Pu(1) atoms. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Pu(1) atoms. Pu(1) is bonded in a distorted body-centered cubic geometry to six equivalent Li(2) and eight equivalent Li(1) atoms.

Li3Pu 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 body-centered cubic geometry to four equivalent Li(2) and four equivalent Pu(1) atoms. All Li(1)-Li(2) bond lengths are 3.11 Å. All Li(1)-Pu(1) bond lengths are 3.11 Å. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Pu(1) atoms. All Li(2)-Pu(1) bond lengths are 3.59 Å. Pu(1) is bonded in a distorted body-centered cubic geometry to six equivalent Li(2) and eight equivalent Li(1) atoms.

[CIF] data_Li3Pu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.076 _cell_length_b 5.076 _cell_length_c 5.076 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Pu _chemical_formula_sum 'Li3 Pu1' _cell_volume 92.470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.250 0.250 0.250 1.0 Li Li1 1 0.750 0.750 0.750 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Pu Pu3 1 0.000 0.000 0.000 1.0 [/CIF]

Sm3Re2O9

P-1

triclinic

Sm3Re2O9 crystallizes in the triclinic P-1 space group. There are three inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Sm site, Sm(2) is bonded in a distorted body-centered cubic geometry to one O(1), one O(3), one O(6), one O(8), two equivalent O(5), and two equivalent O(9) atoms. In the third Sm site, Sm(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), one O(8), and two equivalent O(4) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(7) atoms to form edge-sharing ReO6 octahedra. In the second Re site, Re(2) is bonded in a distorted square co-planar geometry to one O(3), one O(5), one O(8), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Sm(1), one Sm(2), one Sm(3), and one Re(1) atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sm(1), one Sm(3), and one Re(1) atom. In the third O site, O(3) is bonded to one Sm(1), one Sm(2), one Sm(3), and one Re(2) atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm(3) and one Re(1) atom. In the fifth O site, O(5) is bonded to one Sm(1), two equivalent Sm(2), and one Re(2) atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the sixth O site, O(6) is bonded to one Sm(1), one Sm(2), one Sm(3), and one Re(1) atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Sm(1), one Sm(3), and two equivalent Re(1) atoms. In the eighth O site, O(8) is bonded to one Sm(1), one Sm(2), one Sm(3), and one Re(2) atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the ninth O site, O(9) is bonded to one Sm(1), two equivalent Sm(2), and one Re(2) atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra.

Sm3Re2O9 crystallizes in the triclinic P-1 space group. There are three inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Sm(1)-O(1) bond length is 2.37 Å. The Sm(1)-O(2) bond length is 2.33 Å. The Sm(1)-O(3) bond length is 2.36 Å. The Sm(1)-O(5) bond length is 2.58 Å. The Sm(1)-O(6) bond length is 2.43 Å. The Sm(1)-O(7) bond length is 2.43 Å. The Sm(1)-O(8) bond length is 2.51 Å. The Sm(1)-O(9) bond length is 2.63 Å. In the second Sm site, Sm(2) is bonded in a distorted body-centered cubic geometry to one O(1), one O(3), one O(6), one O(8), two equivalent O(5), and two equivalent O(9) atoms. The Sm(2)-O(1) bond length is 2.32 Å. The Sm(2)-O(3) bond length is 2.80 Å. The Sm(2)-O(6) bond length is 2.52 Å. The Sm(2)-O(8) bond length is 2.38 Å. There is one shorter (2.46 Å) and one longer (2.47 Å) Sm(2)-O(5) bond length. There is one shorter (2.37 Å) and one longer (2.51 Å) Sm(2)-O(9) bond length. In the third Sm site, Sm(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), one O(8), and two equivalent O(4) atoms. The Sm(3)-O(1) bond length is 2.43 Å. The Sm(3)-O(2) bond length is 2.45 Å. The Sm(3)-O(3) bond length is 2.43 Å. The Sm(3)-O(6) bond length is 2.39 Å. The Sm(3)-O(7) bond length is 2.68 Å. The Sm(3)-O(8) bond length is 2.47 Å. There is one shorter (2.31 Å) and one longer (2.43 Å) Sm(3)-O(4) bond length. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(7) atoms to form edge-sharing ReO6 octahedra. The Re(1)-O(1) bond length is 2.00 Å. The Re(1)-O(2) bond length is 1.88 Å. The Re(1)-O(4) bond length is 1.95 Å. The Re(1)-O(6) bond length is 1.98 Å. There is one shorter (2.03 Å) and one longer (2.05 Å) Re(1)-O(7) bond length. In the second Re site, Re(2) is bonded in a distorted square co-planar geometry to one O(3), one O(5), one O(8), and one O(9) atom. The Re(2)-O(3) bond length is 1.91 Å. The Re(2)-O(5) bond length is 1.94 Å. The Re(2)-O(8) bond length is 1.94 Å. The Re(2)-O(9) bond length is 1.93 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Sm(1), one Sm(2), one Sm(3), and one Re(1) atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sm(1), one Sm(3), and one Re(1) atom. In the third O site, O(3) is bonded to one Sm(1), one Sm(2), one Sm(3), and one Re(2) atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm(3) and one Re(1) atom. In the fifth O site, O(5) is bonded to one Sm(1), two equivalent Sm(2), and one Re(2) atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the sixth O site, O(6) is bonded to one Sm(1), one Sm(2), one Sm(3), and one Re(1) atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Sm(1), one Sm(3), and two equivalent Re(1) atoms. In the eighth O site, O(8) is bonded to one Sm(1), one Sm(2), one Sm(3), and one Re(2) atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the ninth O site, O(9) is bonded to one Sm(1), two equivalent Sm(2), and one Re(2) atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra.

[CIF] data_Sm3Re2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.521 _cell_length_b 6.825 _cell_length_c 10.876 _cell_angle_alpha 76.751 _cell_angle_beta 75.468 _cell_angle_gamma 68.550 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Re2O9 _chemical_formula_sum 'Sm6 Re4 O18' _cell_volume 364.906 _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 Sm Sm0 1 0.012 0.211 0.269 1.0 Sm Sm1 1 0.988 0.789 0.731 1.0 Sm Sm2 1 0.231 0.155 0.884 1.0 Sm Sm3 1 0.769 0.845 0.116 1.0 Sm Sm4 1 0.299 0.605 0.370 1.0 Sm Sm5 1 0.701 0.395 0.630 1.0 Re Re6 1 0.346 0.126 0.568 1.0 Re Re7 1 0.654 0.874 0.432 1.0 Re Re8 1 0.519 0.387 0.093 1.0 Re Re9 1 0.481 0.613 0.907 1.0 O O10 1 0.058 0.115 0.721 1.0 O O11 1 0.942 0.885 0.279 1.0 O O12 1 0.070 0.205 0.475 1.0 O O13 1 0.930 0.795 0.525 1.0 O O14 1 0.185 0.496 0.201 1.0 O O15 1 0.815 0.504 0.799 1.0 O O16 1 0.286 0.422 0.578 1.0 O O17 1 0.714 0.578 0.422 1.0 O O18 1 0.394 0.167 0.073 1.0 O O19 1 0.606 0.833 0.927 1.0 O O20 1 0.586 0.076 0.688 1.0 O O21 1 0.414 0.924 0.312 1.0 O O22 1 0.593 0.193 0.402 1.0 O O23 1 0.407 0.807 0.598 1.0 O O24 1 0.658 0.527 0.182 1.0 O O25 1 0.342 0.473 0.818 1.0 O O26 1 0.872 0.187 0.061 1.0 O O27 1 0.128 0.813 0.939 1.0 [/CIF]

Mg6WFe

Amm2

orthorhombic

Mg6WFe crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Fe(1) atoms to form distorted MgMg8Fe2W2 cuboctahedra that share corners with four equivalent W(1)Mg10Fe2 cuboctahedra, corners with four equivalent Fe(1)Mg10W2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Fe2W2 cuboctahedra, edges with two equivalent Mg(1)Mg8Fe2W2 cuboctahedra, edges with two equivalent W(1)Mg10Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10W2 cuboctahedra, faces with two equivalent W(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10W2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2W2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent W(1), and two equivalent Fe(1) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to four equivalent Mg(1) and two equivalent Fe(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted bent 120 degrees geometry to four equivalent Mg(1) and two equivalent W(1) atoms. W(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Fe(1) atoms to form WMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10W2 cuboctahedra, corners with six equivalent W(1)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Fe2W2 cuboctahedra, edges with two equivalent Fe(1)Mg10W2 cuboctahedra, edges with four equivalent Mg(1)Mg8Fe2W2 cuboctahedra, faces with two equivalent W(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10W2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2W2 cuboctahedra. Fe(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent W(1) atoms to form FeMg10W2 cuboctahedra that share corners with four equivalent W(1)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Mg10W2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Fe2W2 cuboctahedra, edges with two equivalent W(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Fe2W2 cuboctahedra, faces with two equivalent W(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10W2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2W2 cuboctahedra.

Mg6WFe crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Fe(1) atoms to form distorted MgMg8Fe2W2 cuboctahedra that share corners with four equivalent W(1)Mg10Fe2 cuboctahedra, corners with four equivalent Fe(1)Mg10W2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Fe2W2 cuboctahedra, edges with two equivalent Mg(1)Mg8Fe2W2 cuboctahedra, edges with two equivalent W(1)Mg10Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10W2 cuboctahedra, faces with two equivalent W(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10W2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2W2 cuboctahedra. There is one shorter (2.90 Å) and one longer (2.92 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 2.99 Å. Both Mg(1)-Mg(3) bond lengths are 3.04 Å. Both Mg(1)-Mg(4) bond lengths are 3.02 Å. There is one shorter (3.02 Å) and one longer (3.05 Å) Mg(1)-W(1) bond length. There is one shorter (3.00 Å) and one longer (3.07 Å) Mg(1)-Fe(1) bond length. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent W(1), and two equivalent Fe(1) atoms. Both Mg(2)-W(1) bond lengths are 2.96 Å. Both Mg(2)-Fe(1) bond lengths are 2.97 Å. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to four equivalent Mg(1) and two equivalent Fe(1) atoms. Both Mg(3)-Fe(1) bond lengths are 2.89 Å. In the fourth Mg site, Mg(4) is bonded in a distorted bent 120 degrees geometry to four equivalent Mg(1) and two equivalent W(1) atoms. Both Mg(4)-W(1) bond lengths are 2.89 Å. W(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Fe(1) atoms to form WMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10W2 cuboctahedra, corners with six equivalent W(1)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Fe2W2 cuboctahedra, edges with two equivalent Fe(1)Mg10W2 cuboctahedra, edges with four equivalent Mg(1)Mg8Fe2W2 cuboctahedra, faces with two equivalent W(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10W2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2W2 cuboctahedra. Both W(1)-Fe(1) bond lengths are 2.91 Å. Fe(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent W(1) atoms to form FeMg10W2 cuboctahedra that share corners with four equivalent W(1)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Mg10W2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Fe2W2 cuboctahedra, edges with two equivalent W(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Fe2W2 cuboctahedra, faces with two equivalent W(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10W2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2W2 cuboctahedra.

[CIF] data_Mg6FeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.848 _cell_length_b 5.820 _cell_length_c 6.074 _cell_angle_alpha 118.630 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6FeW _chemical_formula_sum 'Mg6 Fe1 W1' _cell_volume 150.447 _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 0.169 0.338 1.0 Mg Mg1 1 0.500 0.673 0.845 1.0 Mg Mg2 1 0.500 0.172 0.845 1.0 Mg Mg3 1 1.000 0.833 0.174 1.0 Mg Mg4 1 1.000 0.341 0.174 1.0 Mg Mg5 1 0.000 0.317 0.634 1.0 Mg Mg6 1 0.000 0.821 0.643 1.0 W W7 1 0.500 0.674 0.348 1.0 [/CIF]

Li4NbFe(WO6)2

P1

triclinic

Li4NbFe(WO6)2 is Ilmenite-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 in a 6-coordinate geometry to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a distorted trigonal planar geometry to one O(1), one O(11), one O(3), and one O(7) atom. Nb(1) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form WO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. In the second W site, W(2) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form WO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. Fe(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Nb(1), and one W(1) atom to form a mixture of distorted corner and edge-sharing OLi2NbW tetrahedra. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one W(1), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one W(2), and one Fe(1) atom to form OLi2FeW tetrahedra that share a cornercorner with one O(1)Li2NbW tetrahedra and corners with two equivalent O(11)Li2FeW tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Nb(1), and one W(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one W(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Nb(1), and one W(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Nb(1), and one W(2) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one W(2), and one Fe(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Nb(1), and one W(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one W(2), and one Fe(1) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one W(1), and one Fe(1) atom to form OLi2FeW tetrahedra that share a cornercorner with one O(1)Li2NbW tetrahedra, corners with two equivalent O(3)Li2FeW tetrahedra, and an edgeedge with one O(1)Li2NbW tetrahedra. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one W(1) atom.

Li4NbFe(WO6)2 is Ilmenite-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 in a 6-coordinate geometry to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom. The Li(1)-O(1) bond length is 2.36 Å. The Li(1)-O(11) bond length is 2.18 Å. The Li(1)-O(4) bond length is 2.12 Å. The Li(1)-O(7) bond length is 2.05 Å. The Li(1)-O(8) bond length is 2.00 Å. The Li(1)-O(9) bond length is 2.44 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom. The Li(2)-O(10) bond length is 2.01 Å. The Li(2)-O(12) bond length is 2.18 Å. The Li(2)-O(2) bond length is 2.10 Å. The Li(2)-O(3) bond length is 2.18 Å. The Li(2)-O(5) bond length is 2.26 Å. The Li(2)-O(6) bond length is 2.42 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. The Li(3)-O(10) bond length is 2.18 Å. The Li(3)-O(2) bond length is 2.29 Å. The Li(3)-O(5) bond length is 2.04 Å. The Li(3)-O(6) bond length is 2.09 Å. The Li(3)-O(8) bond length is 2.19 Å. The Li(3)-O(9) bond length is 2.14 Å. In the fourth Li site, Li(4) is bonded in a distorted trigonal planar geometry to one O(1), one O(11), one O(3), and one O(7) atom. The Li(4)-O(1) bond length is 2.02 Å. The Li(4)-O(11) bond length is 1.99 Å. The Li(4)-O(3) bond length is 1.97 Å. The Li(4)-O(7) bond length is 2.59 Å. Nb(1) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. The Nb(1)-O(1) bond length is 1.94 Å. The Nb(1)-O(12) bond length is 2.11 Å. The Nb(1)-O(4) bond length is 2.15 Å. The Nb(1)-O(6) bond length is 1.89 Å. The Nb(1)-O(7) bond length is 2.14 Å. The Nb(1)-O(9) bond length is 1.91 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form WO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. The W(1)-O(1) bond length is 2.08 Å. The W(1)-O(11) bond length is 1.95 Å. The W(1)-O(12) bond length is 1.89 Å. The W(1)-O(2) bond length is 1.88 Å. The W(1)-O(4) bond length is 1.88 Å. The W(1)-O(9) bond length is 2.09 Å. In the second W site, W(2) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form WO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. The W(2)-O(10) bond length is 1.91 Å. The W(2)-O(3) bond length is 1.96 Å. The W(2)-O(5) bond length is 1.96 Å. The W(2)-O(6) bond length is 2.11 Å. The W(2)-O(7) bond length is 1.89 Å. The W(2)-O(8) bond length is 1.91 Å. Fe(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-39°. The Fe(1)-O(10) bond length is 2.09 Å. The Fe(1)-O(11) bond length is 2.03 Å. The Fe(1)-O(2) bond length is 2.14 Å. The Fe(1)-O(3) bond length is 1.97 Å. The Fe(1)-O(5) bond length is 1.98 Å. The Fe(1)-O(8) bond length is 2.10 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Nb(1), and one W(1) atom to form a mixture of distorted corner and edge-sharing OLi2NbW tetrahedra. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one W(1), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one W(2), and one Fe(1) atom to form OLi2FeW tetrahedra that share a cornercorner with one O(1)Li2NbW tetrahedra and corners with two equivalent O(11)Li2FeW tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Nb(1), and one W(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one W(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Nb(1), and one W(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Nb(1), and one W(2) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one W(2), and one Fe(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Nb(1), and one W(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one W(2), and one Fe(1) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one W(1), and one Fe(1) atom to form OLi2FeW tetrahedra that share a cornercorner with one O(1)Li2NbW tetrahedra, corners with two equivalent O(3)Li2FeW tetrahedra, and an edgeedge with one O(1)Li2NbW tetrahedra. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one W(1) atom.

[CIF] data_Li4NbFe(WO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.181 _cell_length_b 5.489 _cell_length_c 7.576 _cell_angle_alpha 94.553 _cell_angle_beta 89.919 _cell_angle_gamma 89.890 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4NbFe(WO6)2 _chemical_formula_sum 'Li4 Nb1 Fe1 W2 O12' _cell_volume 214.739 _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 Fe Fe0 1 1.000 0.009 0.999 1.0 Li Li1 1 0.001 0.590 0.729 1.0 Li Li2 1 0.498 0.064 0.194 1.0 Li Li3 1 0.995 0.587 0.192 1.0 Li Li4 1 0.504 0.026 0.749 1.0 Nb Nb5 1 0.501 0.517 0.487 1.0 O O6 1 0.307 0.804 0.571 1.0 O O7 1 0.119 0.981 0.267 1.0 O O8 1 0.321 0.185 0.954 1.0 O O9 1 0.183 0.303 0.571 1.0 O O10 1 0.793 0.303 0.071 1.0 O O11 1 0.372 0.488 0.253 1.0 O O12 1 0.624 0.484 0.753 1.0 O O13 1 0.197 0.676 0.952 1.0 O O14 1 0.819 0.680 0.445 1.0 O O15 1 0.693 0.786 0.066 1.0 O O16 1 0.884 0.972 0.742 1.0 O O17 1 0.684 0.173 0.445 1.0 W W18 1 0.997 0.018 0.502 1.0 W W19 1 0.506 0.497 0.990 1.0 [/CIF]

Ba(NdS2)2

Pnma

orthorhombic

Ba(NdS2)2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the second Nd site, Nd(2) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), one Nd(1), and two equivalent Nd(2) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Nd(2) atoms to form a mixture of corner and edge-sharing SBa2Nd3 square pyramids. In the third S site, S(3) is bonded to two equivalent Ba(1), one Nd(2), and two equivalent Nd(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1) and three equivalent Nd(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd3 trigonal bipyramids.

Ba(NdS2)2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There is one shorter (3.38 Å) and one longer (3.47 Å) Ba(1)-S(1) bond length. Both Ba(1)-S(2) bond lengths are 3.27 Å. Both Ba(1)-S(3) bond lengths are 3.29 Å. Both Ba(1)-S(4) bond lengths are 3.25 Å. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. The Nd(1)-S(1) bond length is 2.86 Å. Both Nd(1)-S(3) bond lengths are 2.86 Å. There is one shorter (2.80 Å) and two longer (2.87 Å) Nd(1)-S(4) bond lengths. In the second Nd site, Nd(2) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. The Nd(2)-S(3) bond length is 2.84 Å. Both Nd(2)-S(1) bond lengths are 2.79 Å. There is one shorter (2.86 Å) and two longer (2.90 Å) Nd(2)-S(2) bond lengths. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), one Nd(1), and two equivalent Nd(2) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Nd(2) atoms to form a mixture of corner and edge-sharing SBa2Nd3 square pyramids. In the third S site, S(3) is bonded to two equivalent Ba(1), one Nd(2), and two equivalent Nd(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1) and three equivalent Nd(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd3 trigonal bipyramids.

[CIF] data_Ba(NdS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.199 _cell_length_b 12.411 _cell_length_c 14.942 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(NdS2)2 _chemical_formula_sum 'Ba4 Nd8 S16' _cell_volume 778.673 _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 0.250 0.253 0.659 1.0 Ba Ba1 1 0.750 0.247 0.159 1.0 Ba Ba2 1 0.250 0.753 0.841 1.0 Ba Ba3 1 0.750 0.747 0.341 1.0 Nd Nd4 1 0.250 0.922 0.607 1.0 Nd Nd5 1 0.750 0.578 0.107 1.0 Nd Nd6 1 0.250 0.422 0.893 1.0 Nd Nd7 1 0.750 0.078 0.393 1.0 Nd Nd8 1 0.250 0.924 0.105 1.0 Nd Nd9 1 0.750 0.576 0.605 1.0 Nd Nd10 1 0.250 0.424 0.395 1.0 Nd Nd11 1 0.750 0.076 0.895 1.0 S S12 1 0.250 0.516 0.718 1.0 S S13 1 0.750 0.984 0.218 1.0 S S14 1 0.250 0.016 0.782 1.0 S S15 1 0.750 0.484 0.282 1.0 S S16 1 0.250 0.632 0.479 1.0 S S17 1 0.750 0.868 0.979 1.0 S S18 1 0.250 0.132 0.021 1.0 S S19 1 0.750 0.368 0.521 1.0 S S20 1 0.250 0.711 0.175 1.0 S S21 1 0.750 0.789 0.675 1.0 S S22 1 0.250 0.211 0.325 1.0 S S23 1 0.750 0.289 0.825 1.0 S S24 1 0.250 0.923 0.420 1.0 S S25 1 0.750 0.577 0.920 1.0 S S26 1 0.250 0.423 0.080 1.0 S S27 1 0.750 0.077 0.580 1.0 [/CIF]

MgCr4(CuS4)2

Imm2

orthorhombic

MgCr4(CuS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a tetrahedral geometry to two equivalent S(1) and two equivalent S(4) atoms. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to two equivalent S(2) and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Cr(1), two equivalent Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded to one Mg(1), two equivalent Cr(1), and one Cu(2) atom to form a mixture of distorted corner and face-sharing SMgCr2Cu tetrahedra. In the third S site, S(3) is bonded to one Mg(1), two equivalent Cr(2), and one Cu(2) atom to form a mixture of distorted corner and face-sharing SMgCr2Cu tetrahedra. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Cr(2), two equivalent Cr(1), and one Cu(1) atom.

MgCr4(CuS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. Both Mg(1)-S(2) bond lengths are 2.41 Å. Both Mg(1)-S(3) bond lengths are 2.41 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(4) atoms. The Cr(1)-S(1) bond length is 2.29 Å. Both Cr(1)-S(2) bond lengths are 2.35 Å. Both Cr(1)-S(4) bond lengths are 2.38 Å. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(3) atoms. The Cr(2)-S(4) bond length is 2.29 Å. Both Cr(2)-S(1) bond lengths are 2.39 Å. Both Cr(2)-S(3) bond lengths are 2.36 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a tetrahedral geometry to two equivalent S(1) and two equivalent S(4) atoms. Both Cu(1)-S(1) bond lengths are 2.39 Å. Both Cu(1)-S(4) bond lengths are 2.40 Å. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to two equivalent S(2) and two equivalent S(3) atoms. Both Cu(2)-S(2) bond lengths are 2.24 Å. Both Cu(2)-S(3) bond lengths are 2.24 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Cr(1), two equivalent Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded to one Mg(1), two equivalent Cr(1), and one Cu(2) atom to form a mixture of distorted corner and face-sharing SMgCr2Cu tetrahedra. In the third S site, S(3) is bonded to one Mg(1), two equivalent Cr(2), and one Cu(2) atom to form a mixture of distorted corner and face-sharing SMgCr2Cu tetrahedra. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Cr(2), two equivalent Cr(1), and one Cu(1) atom.

[CIF] data_MgCr4(CuS4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.823 _cell_length_b 6.779 _cell_length_c 7.815 _cell_angle_alpha 64.303 _cell_angle_beta 51.387 _cell_angle_gamma 64.294 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCr4(CuS4)2 _chemical_formula_sum 'Mg1 Cr4 Cu2 S8' _cell_volume 283.912 _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 0.375 0.374 0.376 1.0 Cr Cr1 1 0.563 0.447 0.563 1.0 Cr Cr2 1 0.448 0.563 0.927 1.0 Cr Cr3 1 0.563 0.927 0.563 1.0 Cr Cr4 1 0.927 0.562 0.448 1.0 Cu Cu5 1 0.875 0.875 0.875 1.0 Cu Cu6 1 0.125 0.124 0.126 1.0 S S7 1 0.748 0.736 0.748 1.0 S S8 1 0.308 0.222 0.749 1.0 S S9 1 0.222 0.748 0.223 1.0 S S10 1 0.749 0.222 0.307 1.0 S S11 1 0.748 0.269 0.748 1.0 S S12 1 0.269 0.748 0.735 1.0 S S13 1 0.222 0.307 0.222 1.0 S S14 1 0.736 0.747 0.269 1.0 [/CIF]

Ti6O

P-31c

trigonal

Ti6O is Magnesium structured and crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of two Ti6O clusters. Ti(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in an octahedral geometry to six equivalent Ti(1) atoms.

Ti6O is Magnesium structured and crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of two Ti6O clusters. Ti(1) is bonded in a single-bond geometry to one O(1) atom. The Ti(1)-O(1) bond length is 2.09 Å. O(1) is bonded in an octahedral geometry to six equivalent Ti(1) atoms.

[CIF] data_Ti6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.105 _cell_length_b 5.105 _cell_length_c 9.455 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6O _chemical_formula_sum 'Ti12 O2' _cell_volume 213.418 _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 0.668 0.664 0.631 1.0 Ti Ti1 1 0.332 0.996 0.131 1.0 Ti Ti2 1 0.664 0.996 0.869 1.0 Ti Ti3 1 0.664 0.668 0.131 1.0 Ti Ti4 1 0.336 0.332 0.369 1.0 Ti Ti5 1 0.996 0.332 0.631 1.0 Ti Ti6 1 0.336 0.004 0.631 1.0 Ti Ti7 1 0.668 0.004 0.369 1.0 Ti Ti8 1 0.004 0.336 0.131 1.0 Ti Ti9 1 0.332 0.336 0.869 1.0 Ti Ti10 1 0.004 0.668 0.869 1.0 Ti Ti11 1 0.996 0.664 0.369 1.0 O O12 1 0.667 0.333 0.500 1.0 O O13 1 0.333 0.667 0.000 1.0 [/CIF]

LuMn2Si2

I4/mmm

tetragonal

LuMn2Si2 crystallizes in the tetragonal I4/mmm space group. Lu(1) is bonded in a 8-coordinate geometry to eight equivalent Si(1) atoms. Mn(1) is bonded to four equivalent Si(1) atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), four equivalent Mn(1), and one Si(1) atom.

LuMn2Si2 crystallizes in the tetragonal I4/mmm space group. Lu(1) is bonded in a 8-coordinate geometry to eight equivalent Si(1) atoms. All Lu(1)-Si(1) bond lengths are 2.96 Å. Mn(1) is bonded to four equivalent Si(1) atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn(1)-Si(1) bond lengths are 2.37 Å. Si(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), four equivalent Mn(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.40 Å.

[CIF] data_Lu(MnSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.852 _cell_length_b 5.852 _cell_length_c 5.852 _cell_angle_alpha 141.837 _cell_angle_beta 141.837 _cell_angle_gamma 55.075 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu(MnSi)2 _chemical_formula_sum 'Lu1 Mn2 Si2' _cell_volume 75.960 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.000 0.000 0.000 1.0 Mn Mn1 1 0.750 0.250 0.500 1.0 Mn Mn2 1 0.250 0.750 0.500 1.0 Si Si3 1 0.384 0.384 0.000 1.0 Si Si4 1 0.616 0.616 0.000 1.0 [/CIF]

Ba2YbInSe5

Cmc2_1

orthorhombic

Ba2YbInSe5 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Se(3), one Se(5), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Se(2), one Se(5), two equivalent Se(1), two equivalent Se(3), and two equivalent Se(4) atoms. Yb(1) is bonded to one Se(1), one Se(5), two equivalent Se(2), and two equivalent Se(3) atoms to form YbSe6 octahedra that share edges with two equivalent Yb(1)Se6 octahedra and edges with two equivalent In(1)Se4 tetrahedra. In(1) is bonded to one Se(3), one Se(4), and two equivalent Se(5) atoms to form InSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra and edges with two equivalent Yb(1)Se6 octahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Yb(1) atom to form SeBa4Yb square pyramids that share corners with two equivalent Se(3)Ba3Yb2In octahedra, corners with four equivalent Se(4)Ba4In square pyramids, corners with two equivalent Se(2)Ba3Yb2 trigonal bipyramids, edges with three equivalent Se(3)Ba3Yb2In octahedra, edges with two equivalent Se(4)Ba4In square pyramids, edges with two equivalent Se(1)Ba4Yb square pyramids, and edges with three equivalent Se(2)Ba3Yb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 29°. In the second Se site, Se(2) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Yb(1) atoms to form distorted SeBa3Yb2 trigonal bipyramids that share corners with two equivalent Se(3)Ba3Yb2In octahedra, corners with two equivalent Se(1)Ba4Yb square pyramids, corners with four equivalent Se(4)Ba4In square pyramids, edges with three equivalent Se(3)Ba3Yb2In octahedra, an edgeedge with one Se(4)Ba4In square pyramid, edges with three equivalent Se(1)Ba4Yb square pyramids, and edges with two equivalent Se(2)Ba3Yb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Se site, Se(3) is bonded to one Ba(1), two equivalent Ba(2), two equivalent Yb(1), and one In(1) atom to form distorted SeBa3Yb2In octahedra that share corners with two equivalent Se(1)Ba4Yb square pyramids, corners with four equivalent Se(4)Ba4In square pyramids, corners with two equivalent Se(2)Ba3Yb2 trigonal bipyramids, edges with two equivalent Se(3)Ba3Yb2In octahedra, edges with three equivalent Se(1)Ba4Yb square pyramids, edges with three equivalent Se(2)Ba3Yb2 trigonal bipyramids, and a faceface with one Se(4)Ba4In square pyramid. In the fourth Se site, Se(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one In(1) atom to form SeBa4In square pyramids that share corners with four equivalent Se(3)Ba3Yb2In octahedra, corners with four equivalent Se(1)Ba4Yb square pyramids, corners with four equivalent Se(2)Ba3Yb2 trigonal bipyramids, edges with two equivalent Se(4)Ba4In square pyramids, edges with two equivalent Se(1)Ba4Yb square pyramids, an edgeedge with one Se(2)Ba3Yb2 trigonal bipyramid, and a faceface with one Se(3)Ba3Yb2In octahedra. The corner-sharing octahedral tilt angles range from 41-65°. In the fifth Se site, Se(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Yb(1), and two equivalent In(1) atoms.

Ba2YbInSe5 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Se(3), one Se(5), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(4) atoms. The Ba(1)-Se(3) bond length is 3.48 Å. The Ba(1)-Se(5) bond length is 3.85 Å. Both Ba(1)-Se(1) bond lengths are 3.34 Å. Both Ba(1)-Se(2) bond lengths are 3.32 Å. Both Ba(1)-Se(4) bond lengths are 3.34 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Se(2), one Se(5), two equivalent Se(1), two equivalent Se(3), and two equivalent Se(4) atoms. The Ba(2)-Se(2) bond length is 3.33 Å. The Ba(2)-Se(5) bond length is 3.63 Å. Both Ba(2)-Se(1) bond lengths are 3.29 Å. Both Ba(2)-Se(3) bond lengths are 3.56 Å. Both Ba(2)-Se(4) bond lengths are 3.39 Å. Yb(1) is bonded to one Se(1), one Se(5), two equivalent Se(2), and two equivalent Se(3) atoms to form YbSe6 octahedra that share edges with two equivalent Yb(1)Se6 octahedra and edges with two equivalent In(1)Se4 tetrahedra. The Yb(1)-Se(1) bond length is 2.89 Å. The Yb(1)-Se(5) bond length is 3.05 Å. Both Yb(1)-Se(2) bond lengths are 2.93 Å. Both Yb(1)-Se(3) bond lengths are 2.98 Å. In(1) is bonded to one Se(3), one Se(4), and two equivalent Se(5) atoms to form InSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra and edges with two equivalent Yb(1)Se6 octahedra. The In(1)-Se(3) bond length is 2.70 Å. The In(1)-Se(4) bond length is 2.56 Å. Both In(1)-Se(5) bond lengths are 2.67 Å. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Yb(1) atom to form SeBa4Yb square pyramids that share corners with two equivalent Se(3)Ba3Yb2In octahedra, corners with four equivalent Se(4)Ba4In square pyramids, corners with two equivalent Se(2)Ba3Yb2 trigonal bipyramids, edges with three equivalent Se(3)Ba3Yb2In octahedra, edges with two equivalent Se(4)Ba4In square pyramids, edges with two equivalent Se(1)Ba4Yb square pyramids, and edges with three equivalent Se(2)Ba3Yb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 29°. In the second Se site, Se(2) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Yb(1) atoms to form distorted SeBa3Yb2 trigonal bipyramids that share corners with two equivalent Se(3)Ba3Yb2In octahedra, corners with two equivalent Se(1)Ba4Yb square pyramids, corners with four equivalent Se(4)Ba4In square pyramids, edges with three equivalent Se(3)Ba3Yb2In octahedra, an edgeedge with one Se(4)Ba4In square pyramid, edges with three equivalent Se(1)Ba4Yb square pyramids, and edges with two equivalent Se(2)Ba3Yb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Se site, Se(3) is bonded to one Ba(1), two equivalent Ba(2), two equivalent Yb(1), and one In(1) atom to form distorted SeBa3Yb2In octahedra that share corners with two equivalent Se(1)Ba4Yb square pyramids, corners with four equivalent Se(4)Ba4In square pyramids, corners with two equivalent Se(2)Ba3Yb2 trigonal bipyramids, edges with two equivalent Se(3)Ba3Yb2In octahedra, edges with three equivalent Se(1)Ba4Yb square pyramids, edges with three equivalent Se(2)Ba3Yb2 trigonal bipyramids, and a faceface with one Se(4)Ba4In square pyramid. In the fourth Se site, Se(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one In(1) atom to form SeBa4In square pyramids that share corners with four equivalent Se(3)Ba3Yb2In octahedra, corners with four equivalent Se(1)Ba4Yb square pyramids, corners with four equivalent Se(2)Ba3Yb2 trigonal bipyramids, edges with two equivalent Se(4)Ba4In square pyramids, edges with two equivalent Se(1)Ba4Yb square pyramids, an edgeedge with one Se(2)Ba3Yb2 trigonal bipyramid, and a faceface with one Se(3)Ba3Yb2In octahedra. The corner-sharing octahedral tilt angles range from 41-65°. In the fifth Se site, Se(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Yb(1), and two equivalent In(1) atoms.

[CIF] data_Ba2YbInSe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.756 _cell_length_b 9.756 _cell_length_c 13.426 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 154.130 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2YbInSe5 _chemical_formula_sum 'Ba4 Yb2 In2 Se10' _cell_volume 557.602 _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 0.134 0.866 0.813 1.0 Ba Ba1 1 0.866 0.134 0.313 1.0 Ba Ba2 1 0.118 0.882 0.182 1.0 Ba Ba3 1 0.882 0.118 0.682 1.0 Yb Yb4 1 0.208 0.792 0.515 1.0 Yb Yb5 1 0.792 0.208 0.015 1.0 In In6 1 0.446 0.554 0.938 1.0 In In7 1 0.554 0.446 0.438 1.0 Se Se8 1 0.360 0.640 0.501 1.0 Se Se9 1 0.640 0.360 0.001 1.0 Se Se10 1 0.292 0.708 0.160 1.0 Se Se11 1 0.708 0.292 0.660 1.0 Se Se12 1 0.313 0.687 0.867 1.0 Se Se13 1 0.687 0.313 0.367 1.0 Se Se14 1 0.505 0.495 0.766 1.0 Se Se15 1 0.495 0.505 0.266 1.0 Se Se16 1 0.050 0.950 0.552 1.0 Se Se17 1 0.950 0.050 0.052 1.0 [/CIF]

EuWO2

I4_1/amd

tetragonal

EuWO2 crystallizes in the tetragonal I4_1/amd space group. Eu(1) is bonded to six equivalent O(1) atoms to form edge-sharing EuO6 octahedra. W(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to three equivalent Eu(1) and two equivalent W(1) atoms to form a mixture of distorted edge and corner-sharing OEu3W2 trigonal bipyramids.

EuWO2 crystallizes in the tetragonal I4_1/amd space group. Eu(1) is bonded to six equivalent O(1) atoms to form edge-sharing EuO6 octahedra. There are two shorter (2.52 Å) and four longer (2.54 Å) Eu(1)-O(1) bond lengths. W(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All W(1)-O(1) bond lengths are 2.22 Å. O(1) is bonded to three equivalent Eu(1) and two equivalent W(1) atoms to form a mixture of distorted edge and corner-sharing OEu3W2 trigonal bipyramids.

[CIF] data_EuWO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.709 _cell_length_b 7.709 _cell_length_c 7.709 _cell_angle_alpha 129.995 _cell_angle_beta 129.995 _cell_angle_gamma 73.414 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuWO2 _chemical_formula_sum 'Eu4 W4 O8' _cell_volume 262.459 _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 Eu Eu0 1 0.875 0.625 0.250 1.0 Eu Eu1 1 0.375 0.625 0.750 1.0 Eu Eu2 1 0.375 0.625 0.250 1.0 Eu Eu3 1 0.375 0.125 0.750 1.0 W W4 1 0.375 0.125 0.250 1.0 W W5 1 0.875 0.125 0.750 1.0 W W6 1 0.875 0.125 0.250 1.0 W W7 1 0.875 0.625 0.750 1.0 O O8 1 0.172 0.387 0.214 1.0 O O9 1 0.172 0.958 0.786 1.0 O O10 1 0.137 0.422 0.714 1.0 O O11 1 0.578 0.863 0.286 1.0 O O12 1 0.708 0.422 0.286 1.0 O O13 1 0.578 0.292 0.714 1.0 O O14 1 0.613 0.828 0.786 1.0 O O15 1 0.042 0.828 0.214 1.0 [/CIF]

Ca5Al2Sb6

Pbam

orthorhombic

Ca5Al2Sb6 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(3) atoms to form CaSb6 octahedra that share corners with two equivalent Ca(1)Sb6 octahedra, corners with three equivalent Ca(3)Sb6 octahedra, edges with two equivalent Ca(1)Sb6 octahedra, edges with four equivalent Al(1)Ca2Sb4 tetrahedra, and a faceface with one Ca(3)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 34-52°. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to two equivalent Al(1), one Sb(2), two equivalent Sb(1), and four equivalent Sb(3) atoms. In the third Ca site, Ca(3) is bonded to two equivalent Sb(2) and four equivalent Sb(1) atoms to form CaSb6 octahedra that share corners with six equivalent Ca(1)Sb6 octahedra, corners with eight equivalent Al(1)Ca2Sb4 tetrahedra, edges with two equivalent Ca(3)Sb6 octahedra, and faces with two equivalent Ca(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 34-52°. Al(1) is bonded to two equivalent Ca(2), one Sb(1), one Sb(3), and two equivalent Sb(2) atoms to form distorted AlCa2Sb4 tetrahedra that share corners with four equivalent Ca(3)Sb6 octahedra, corners with two equivalent Sb(1)Ca6Al pentagonal bipyramids, edges with four equivalent Ca(1)Sb6 octahedra, an edgeedge with one Sb(1)Ca6Al pentagonal bipyramid, and edges with two equivalent Al(1)Ca2Sb4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-62°. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Al(1) atom to form distorted SbCa6Al pentagonal bipyramids that share corners with two equivalent Sb(1)Ca6Al pentagonal bipyramids, corners with two equivalent Al(1)Ca2Sb4 tetrahedra, an edgeedge with one Sb(1)Ca6Al pentagonal bipyramid, an edgeedge with one Al(1)Ca2Sb4 tetrahedra, and faces with two equivalent Sb(1)Ca6Al pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), and two equivalent Al(1) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), one Al(1), and one Sb(3) atom.

Ca5Al2Sb6 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(3) atoms to form CaSb6 octahedra that share corners with two equivalent Ca(1)Sb6 octahedra, corners with three equivalent Ca(3)Sb6 octahedra, edges with two equivalent Ca(1)Sb6 octahedra, edges with four equivalent Al(1)Ca2Sb4 tetrahedra, and a faceface with one Ca(3)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 34-52°. Both Ca(1)-Sb(1) bond lengths are 3.21 Å. There is one shorter (3.16 Å) and one longer (3.22 Å) Ca(1)-Sb(2) bond length. Both Ca(1)-Sb(3) bond lengths are 3.22 Å. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to two equivalent Al(1), one Sb(2), two equivalent Sb(1), and four equivalent Sb(3) atoms. Both Ca(2)-Al(1) bond lengths are 3.59 Å. The Ca(2)-Sb(2) bond length is 3.37 Å. Both Ca(2)-Sb(1) bond lengths are 3.24 Å. There are two shorter (3.30 Å) and two longer (3.50 Å) Ca(2)-Sb(3) bond lengths. In the third Ca site, Ca(3) is bonded to two equivalent Sb(2) and four equivalent Sb(1) atoms to form CaSb6 octahedra that share corners with six equivalent Ca(1)Sb6 octahedra, corners with eight equivalent Al(1)Ca2Sb4 tetrahedra, edges with two equivalent Ca(3)Sb6 octahedra, and faces with two equivalent Ca(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 34-52°. Both Ca(3)-Sb(2) bond lengths are 3.19 Å. All Ca(3)-Sb(1) bond lengths are 3.23 Å. Al(1) is bonded to two equivalent Ca(2), one Sb(1), one Sb(3), and two equivalent Sb(2) atoms to form distorted AlCa2Sb4 tetrahedra that share corners with four equivalent Ca(3)Sb6 octahedra, corners with two equivalent Sb(1)Ca6Al pentagonal bipyramids, edges with four equivalent Ca(1)Sb6 octahedra, an edgeedge with one Sb(1)Ca6Al pentagonal bipyramid, and edges with two equivalent Al(1)Ca2Sb4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-62°. The Al(1)-Sb(1) bond length is 2.68 Å. The Al(1)-Sb(3) bond length is 2.81 Å. Both Al(1)-Sb(2) bond lengths are 2.72 Å. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Al(1) atom to form distorted SbCa6Al pentagonal bipyramids that share corners with two equivalent Sb(1)Ca6Al pentagonal bipyramids, corners with two equivalent Al(1)Ca2Sb4 tetrahedra, an edgeedge with one Sb(1)Ca6Al pentagonal bipyramid, an edgeedge with one Al(1)Ca2Sb4 tetrahedra, and faces with two equivalent Sb(1)Ca6Al pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), and two equivalent Al(1) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), one Al(1), and one Sb(3) atom. The Sb(3)-Sb(3) bond length is 2.87 Å.

[CIF] data_Ca5(AlSb3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.483 _cell_length_b 12.116 _cell_length_c 14.109 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5(AlSb3)2 _chemical_formula_sum 'Ca10 Al4 Sb12' _cell_volume 766.428 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.500 0.093 0.748 1.0 Ca Ca1 1 0.500 0.407 0.248 1.0 Ca Ca2 1 0.500 0.326 0.513 1.0 Ca Ca3 1 0.500 0.907 0.252 1.0 Ca Ca4 1 0.500 0.500 0.000 1.0 Ca Ca5 1 0.500 0.000 0.500 1.0 Ca Ca6 1 0.500 0.174 0.013 1.0 Ca Ca7 1 0.500 0.826 0.987 1.0 Ca Ca8 1 0.500 0.674 0.487 1.0 Ca Ca9 1 0.500 0.593 0.752 1.0 Al Al10 1 0.000 0.168 0.211 1.0 Al Al11 1 0.000 0.832 0.789 1.0 Al Al12 1 0.000 0.668 0.289 1.0 Al Al13 1 0.000 0.332 0.711 1.0 Sb Sb14 1 0.000 0.843 0.406 1.0 Sb Sb15 1 0.000 0.157 0.594 1.0 Sb Sb16 1 0.000 0.657 0.906 1.0 Sb Sb17 1 0.000 0.343 0.094 1.0 Sb Sb18 1 0.500 0.339 0.820 1.0 Sb Sb19 1 0.500 0.661 0.180 1.0 Sb Sb20 1 0.500 0.839 0.680 1.0 Sb Sb21 1 0.500 0.161 0.320 1.0 Sb Sb22 1 0.000 0.524 0.599 1.0 Sb Sb23 1 0.000 0.476 0.401 1.0 Sb Sb24 1 0.000 0.024 0.901 1.0 Sb Sb25 1 0.000 0.976 0.099 1.0 [/CIF]

Ca2CuSO2

I4/mmm

tetragonal

Ca2CuSO2 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. S(1) is bonded to two equivalent Ca(1) and four equivalent Cu(1) atoms to form SCa2Cu4 octahedra that share corners with four equivalent S(1)Ca2Cu4 octahedra, corners with eight equivalent O(1)Ca4 tetrahedra, and edges with four equivalent S(1)Ca2Cu4 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Ca(1) atoms to form OCa4 tetrahedra that share corners with four equivalent S(1)Ca2Cu4 octahedra, corners with four equivalent O(1)Ca4 tetrahedra, and edges with four equivalent O(1)Ca4 tetrahedra. The corner-sharing octahedral tilt angles are 61°.

Ca2CuSO2 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent O(1) atoms. The Ca(1)-S(1) bond length is 2.93 Å. All Ca(1)-O(1) bond lengths are 2.22 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. All Cu(1)-S(1) bond lengths are 2.74 Å. S(1) is bonded to two equivalent Ca(1) and four equivalent Cu(1) atoms to form SCa2Cu4 octahedra that share corners with four equivalent S(1)Ca2Cu4 octahedra, corners with eight equivalent O(1)Ca4 tetrahedra, and edges with four equivalent S(1)Ca2Cu4 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Ca(1) atoms to form OCa4 tetrahedra that share corners with four equivalent S(1)Ca2Cu4 octahedra, corners with four equivalent O(1)Ca4 tetrahedra, and edges with four equivalent O(1)Ca4 tetrahedra. The corner-sharing octahedral tilt angles are 61°.

[CIF] data_Ca2CuSO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.467 _cell_length_b 8.467 _cell_length_c 8.467 _cell_angle_alpha 153.530 _cell_angle_beta 153.530 _cell_angle_gamma 37.783 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2CuSO2 _chemical_formula_sum 'Ca2 Cu1 S1 O2' _cell_volume 120.406 _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 0.317 0.317 0.000 1.0 Ca Ca1 1 0.683 0.683 0.000 1.0 Cu Cu2 1 0.000 0.000 0.000 1.0 S S3 1 0.500 0.500 0.000 1.0 O O4 1 0.750 0.250 0.500 1.0 O O5 1 0.250 0.750 0.500 1.0 [/CIF]

(Hg2As)4In2AsBr6Br

P-3m1

trigonal

(Hg2As)4In2AsBr6Br is beta Tridymite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure consists of one hydrogen bromide atom and one In2AsBr6 cluster inside a Hg2As framework. In the In2AsBr6 cluster, In(1) is bonded to one As(3) and three equivalent Br(1) atoms to form corner-sharing InAsBr3 tetrahedra. As(3) is bonded in a linear geometry to two equivalent In(1) atoms. Br(1) is bonded in a single-bond geometry to one In(1) atom. In the Hg2As framework, there are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one As(1) and one As(2) atom. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent As(1) atoms. In the third Hg site, Hg(3) is bonded in a linear geometry to two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded to one Hg(1) and three equivalent Hg(2) atoms to form corner-sharing AsHg4 tetrahedra. In the second As site, As(2) is bonded to one Hg(1) and three equivalent Hg(3) atoms to form corner-sharing AsHg4 tetrahedra.

(Hg2As)4In2AsBr6Br is beta Tridymite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure consists of one hydrogen bromide atom and one In2AsBr6 cluster inside a Hg2As framework. In the In2AsBr6 cluster, In(1) is bonded to one As(3) and three equivalent Br(1) atoms to form corner-sharing InAsBr3 tetrahedra. The In(1)-As(3) bond length is 2.64 Å. All In(1)-Br(1) bond lengths are 2.57 Å. As(3) is bonded in a linear geometry to two equivalent In(1) atoms. Br(1) is bonded in a single-bond geometry to one In(1) atom. In the Hg2As framework, there are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one As(1) and one As(2) atom. The Hg(1)-As(1) bond length is 2.55 Å. The Hg(1)-As(2) bond length is 2.56 Å. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent As(1) atoms. Both Hg(2)-As(1) bond lengths are 2.54 Å. In the third Hg site, Hg(3) is bonded in a linear geometry to two equivalent As(2) atoms. Both Hg(3)-As(2) bond lengths are 2.53 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to one Hg(1) and three equivalent Hg(2) atoms to form corner-sharing AsHg4 tetrahedra. In the second As site, As(2) is bonded to one Hg(1) and three equivalent Hg(3) atoms to form corner-sharing AsHg4 tetrahedra.

[CIF] data_In2Hg8As5Br7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.114 _cell_length_b 8.114 _cell_length_c 14.092 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2Hg8As5Br7 _chemical_formula_sum 'In2 Hg8 As5 Br7' _cell_volume 803.544 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.000 0.000 0.313 1.0 In In1 1 0.000 0.000 0.687 1.0 Hg Hg2 1 0.667 0.333 0.249 1.0 Hg Hg3 1 0.333 0.667 0.751 1.0 Hg Hg4 1 0.500 0.500 0.500 1.0 Hg Hg5 1 0.500 0.000 0.500 1.0 Hg Hg6 1 0.000 0.500 0.500 1.0 Hg Hg7 1 0.500 0.500 0.000 1.0 Hg Hg8 1 0.500 0.000 0.000 1.0 Hg Hg9 1 0.000 0.500 0.000 1.0 As As10 1 0.667 0.333 0.430 1.0 As As11 1 0.333 0.667 0.570 1.0 As As12 1 0.333 0.667 0.932 1.0 As As13 1 0.667 0.333 0.068 1.0 As As14 1 0.000 0.000 0.500 1.0 Br Br15 1 0.172 0.344 0.250 1.0 Br Br16 1 0.656 0.828 0.250 1.0 Br Br17 1 0.172 0.828 0.250 1.0 Br Br18 1 0.828 0.656 0.750 1.0 Br Br19 1 0.344 0.172 0.750 1.0 Br Br20 1 0.828 0.172 0.750 1.0 Br Br21 1 0.000 0.000 0.000 1.0 [/CIF]

BaCaGaBiO6

F-43m

cubic

BaCaGaBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ga(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ga(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Ga(1) is bonded to six equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Ga(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to two equivalent Ba(1), two equivalent Ca(1), one Ga(1), and one Bi(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2GaBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

BaCaGaBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ga(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.91 Å. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ga(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.91 Å. Ga(1) is bonded to six equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ga(1)-O(1) bond lengths are 2.00 Å. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Ga(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Bi(1)-O(1) bond lengths are 2.12 Å. O(1) is bonded to two equivalent Ba(1), two equivalent Ca(1), one Ga(1), and one Bi(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2GaBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_BaCaGaBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.818 _cell_length_b 5.818 _cell_length_c 5.818 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaGaBiO6 _chemical_formula_sum 'Ba1 Ca1 Ga1 Bi1 O6' _cell_volume 139.252 _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 Ba Ba0 1 0.750 0.750 0.750 1.0 Ca Ca1 1 0.250 0.250 0.250 1.0 Ga Ga2 1 0.500 0.500 0.500 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 O O4 1 0.743 0.257 0.257 1.0 O O5 1 0.257 0.743 0.743 1.0 O O6 1 0.743 0.257 0.743 1.0 O O7 1 0.257 0.743 0.257 1.0 O O8 1 0.743 0.743 0.257 1.0 O O9 1 0.257 0.257 0.743 1.0 [/CIF]

VOAsO4

P2_12_12_1

orthorhombic

VOAsO4 crystallizes in the orthorhombic P2_12_12_1 space group. V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share corners with three equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with three equivalent V(1)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one V(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one As(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one As(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one As(1) atom.

VOAsO4 crystallizes in the orthorhombic P2_12_12_1 space group. V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share corners with three equivalent As(1)O4 tetrahedra. The V(1)-O(1) bond length is 1.61 Å. The V(1)-O(2) bond length is 1.81 Å. The V(1)-O(4) bond length is 1.81 Å. The V(1)-O(5) bond length is 1.86 Å. As(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with three equivalent V(1)O4 tetrahedra. The As(1)-O(2) bond length is 1.78 Å. The As(1)-O(3) bond length is 1.64 Å. The As(1)-O(4) bond length is 1.78 Å. The As(1)-O(5) bond length is 1.77 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one V(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one As(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one As(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one As(1) atom.

[CIF] data_VAsO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.205 _cell_length_b 7.421 _cell_length_c 8.401 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VAsO5 _chemical_formula_sum 'V4 As4 O20' _cell_volume 449.114 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.009 0.204 0.062 1.0 V V1 1 0.991 0.704 0.438 1.0 V V2 1 0.491 0.796 0.562 1.0 V V3 1 0.509 0.296 0.938 1.0 As As4 1 0.740 0.426 0.608 1.0 As As5 1 0.260 0.926 0.892 1.0 As As6 1 0.760 0.574 0.108 1.0 As As7 1 0.240 0.074 0.392 1.0 O O8 1 0.321 0.390 0.879 1.0 O O9 1 0.679 0.890 0.621 1.0 O O10 1 0.179 0.610 0.379 1.0 O O11 1 0.821 0.110 0.121 1.0 O O12 1 0.698 0.351 0.805 1.0 O O13 1 0.302 0.851 0.695 1.0 O O14 1 0.802 0.649 0.305 1.0 O O15 1 0.198 0.149 0.195 1.0 O O16 1 0.784 0.260 0.485 1.0 O O17 1 0.216 0.760 0.015 1.0 O O18 1 0.716 0.740 0.985 1.0 O O19 1 0.284 0.240 0.515 1.0 O O20 1 0.539 0.556 0.567 1.0 O O21 1 0.461 0.056 0.933 1.0 O O22 1 0.961 0.444 0.067 1.0 O O23 1 0.039 0.944 0.433 1.0 O O24 1 0.919 0.588 0.624 1.0 O O25 1 0.081 0.088 0.876 1.0 O O26 1 0.581 0.412 0.124 1.0 O O27 1 0.419 0.912 0.376 1.0 [/CIF]

Y2GeO5

C2/c

monoclinic

Y2GeO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form distorted YO6 octahedra that share corners with four equivalent Ge(1)O4 tetrahedra and edges with two equivalent Y(1)O6 octahedra. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ge(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form GeO4 tetrahedra that share corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-70°. There are five inequivalent O sites. In the first O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Y(1) and one Ge(1) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(2), and one Ge(1) atom. In the third O site, O(1) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form edge-sharing OY4 tetrahedra. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Y(2), and one Ge(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Y(2) and one Ge(1) atom.

Y2GeO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form distorted YO6 octahedra that share corners with four equivalent Ge(1)O4 tetrahedra and edges with two equivalent Y(1)O6 octahedra. The Y(1)-O(2) bond length is 2.27 Å. The Y(1)-O(5) bond length is 2.28 Å. There is one shorter (2.20 Å) and one longer (2.32 Å) Y(1)-O(1) bond length. There is one shorter (2.27 Å) and one longer (2.29 Å) Y(1)-O(4) bond length. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Y(2)-O(5) bond length is 2.32 Å. There is one shorter (2.20 Å) and one longer (2.40 Å) Y(2)-O(1) bond length. There is one shorter (2.37 Å) and one longer (2.67 Å) Y(2)-O(2) bond length. There is one shorter (2.29 Å) and one longer (2.35 Å) Y(2)-O(3) bond length. Ge(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form GeO4 tetrahedra that share corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-70°. The Ge(1)-O(2) bond length is 1.77 Å. The Ge(1)-O(3) bond length is 1.75 Å. The Ge(1)-O(4) bond length is 1.75 Å. The Ge(1)-O(5) bond length is 1.74 Å. There are five inequivalent O sites. In the first O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Y(1) and one Ge(1) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(2), and one Ge(1) atom. In the third O site, O(1) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form edge-sharing OY4 tetrahedra. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Y(2), and one Ge(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Y(2) and one Ge(1) atom.

[CIF] data_Y2GeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.191 _cell_length_b 8.191 _cell_length_c 10.468 _cell_angle_alpha 61.334 _cell_angle_beta 61.334 _cell_angle_gamma 49.372 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2GeO5 _chemical_formula_sum 'Y8 Ge4 O20' _cell_volume 452.688 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.990 0.735 0.838 1.0 Y Y1 1 0.278 0.793 0.035 1.0 Y Y2 1 0.735 0.990 0.338 1.0 Y Y3 1 0.010 0.265 0.162 1.0 Y Y4 1 0.265 0.010 0.662 1.0 Y Y5 1 0.793 0.278 0.535 1.0 Y Y6 1 0.722 0.207 0.965 1.0 Y Y7 1 0.207 0.722 0.465 1.0 Ge Ge8 1 0.220 0.410 0.308 1.0 Ge Ge9 1 0.410 0.220 0.808 1.0 Ge Ge10 1 0.590 0.780 0.192 1.0 Ge Ge11 1 0.780 0.590 0.692 1.0 O O12 1 0.114 0.919 0.603 1.0 O O13 1 0.914 0.320 0.676 1.0 O O14 1 0.680 0.086 0.824 1.0 O O15 1 0.578 0.590 0.367 1.0 O O16 1 0.086 0.680 0.324 1.0 O O17 1 0.081 0.886 0.897 1.0 O O18 1 0.320 0.914 0.176 1.0 O O19 1 0.919 0.114 0.103 1.0 O O20 1 0.220 0.370 0.945 1.0 O O21 1 0.041 0.351 0.324 1.0 O O22 1 0.410 0.422 0.133 1.0 O O23 1 0.630 0.780 0.555 1.0 O O24 1 0.590 0.578 0.867 1.0 O O25 1 0.370 0.220 0.445 1.0 O O26 1 0.959 0.649 0.676 1.0 O O27 1 0.886 0.081 0.397 1.0 O O28 1 0.780 0.630 0.055 1.0 O O29 1 0.649 0.959 0.176 1.0 O O30 1 0.422 0.410 0.633 1.0 O O31 1 0.351 0.041 0.824 1.0 [/CIF]

Sr2P7Br

P2_13

cubic

Sr2P7Br crystallizes in the cubic P2_13 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to one P(1), three equivalent P(2), three equivalent P(3), and three equivalent Br(1) atoms. In the second Sr site, Sr(2) is bonded in a 13-coordinate geometry to six equivalent P(2), six equivalent P(3), and one Br(1) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded to one Sr(1) and three equivalent P(2) atoms to form PSrP3 tetrahedra that share corners with three equivalent P(2)Sr3P2 trigonal bipyramids and corners with three equivalent Br(1)Sr4 trigonal pyramids. In the second P site, P(2) is bonded to one Sr(1), two equivalent Sr(2), one P(1), and one P(3) atom to form distorted PSr3P2 trigonal bipyramids that share a cornercorner with one P(1)SrP3 tetrahedra, corners with six equivalent P(2)Sr3P2 trigonal bipyramids, corners with three equivalent Br(1)Sr4 trigonal pyramids, edges with four equivalent P(2)Sr3P2 trigonal bipyramids, and an edgeedge with one Br(1)Sr4 trigonal pyramid. In the third P site, P(3) is bonded in a 6-coordinate geometry to one Sr(1), two equivalent Sr(2), one P(2), and two equivalent P(3) atoms. Br(1) is bonded to one Sr(2) and three equivalent Sr(1) atoms to form BrSr4 trigonal pyramids that share corners with three equivalent P(1)SrP3 tetrahedra, corners with nine equivalent P(2)Sr3P2 trigonal bipyramids, corners with six equivalent Br(1)Sr4 trigonal pyramids, and edges with three equivalent P(2)Sr3P2 trigonal bipyramids.

Sr2P7Br crystallizes in the cubic P2_13 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to one P(1), three equivalent P(2), three equivalent P(3), and three equivalent Br(1) atoms. The Sr(1)-P(1) bond length is 3.16 Å. All Sr(1)-P(2) bond lengths are 3.23 Å. All Sr(1)-P(3) bond lengths are 3.67 Å. All Sr(1)-Br(1) bond lengths are 3.53 Å. In the second Sr site, Sr(2) is bonded in a 13-coordinate geometry to six equivalent P(2), six equivalent P(3), and one Br(1) atom. There are three shorter (3.14 Å) and three longer (3.20 Å) Sr(2)-P(2) bond lengths. There are three shorter (3.35 Å) and three longer (3.40 Å) Sr(2)-P(3) bond lengths. The Sr(2)-Br(1) bond length is 3.14 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one Sr(1) and three equivalent P(2) atoms to form PSrP3 tetrahedra that share corners with three equivalent P(2)Sr3P2 trigonal bipyramids and corners with three equivalent Br(1)Sr4 trigonal pyramids. All P(1)-P(2) bond lengths are 2.17 Å. In the second P site, P(2) is bonded to one Sr(1), two equivalent Sr(2), one P(1), and one P(3) atom to form distorted PSr3P2 trigonal bipyramids that share a cornercorner with one P(1)SrP3 tetrahedra, corners with six equivalent P(2)Sr3P2 trigonal bipyramids, corners with three equivalent Br(1)Sr4 trigonal pyramids, edges with four equivalent P(2)Sr3P2 trigonal bipyramids, and an edgeedge with one Br(1)Sr4 trigonal pyramid. The P(2)-P(3) bond length is 2.15 Å. In the third P site, P(3) is bonded in a 6-coordinate geometry to one Sr(1), two equivalent Sr(2), one P(2), and two equivalent P(3) atoms. Both P(3)-P(3) bond lengths are 2.27 Å. Br(1) is bonded to one Sr(2) and three equivalent Sr(1) atoms to form BrSr4 trigonal pyramids that share corners with three equivalent P(1)SrP3 tetrahedra, corners with nine equivalent P(2)Sr3P2 trigonal bipyramids, corners with six equivalent Br(1)Sr4 trigonal pyramids, and edges with three equivalent P(2)Sr3P2 trigonal bipyramids.

[CIF] data_Sr2P7Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.890 _cell_length_b 9.890 _cell_length_c 9.890 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2P7Br _chemical_formula_sum 'Sr8 P28 Br4' _cell_volume 967.312 _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 0.648 0.148 0.352 1.0 Sr Sr1 1 0.148 0.352 0.648 1.0 Sr Sr2 1 0.352 0.648 0.148 1.0 Sr Sr3 1 0.852 0.852 0.852 1.0 Sr Sr4 1 0.913 0.413 0.087 1.0 Sr Sr5 1 0.413 0.087 0.913 1.0 Sr Sr6 1 0.087 0.913 0.413 1.0 Sr Sr7 1 0.587 0.587 0.587 1.0 P P8 1 0.463 0.963 0.537 1.0 P P9 1 0.963 0.537 0.463 1.0 P P10 1 0.537 0.463 0.963 1.0 P P11 1 0.037 0.037 0.037 1.0 P P12 1 0.218 0.944 0.119 1.0 P P13 1 0.881 0.718 0.556 1.0 P P14 1 0.444 0.381 0.782 1.0 P P15 1 0.718 0.556 0.881 1.0 P P16 1 0.381 0.782 0.444 1.0 P P17 1 0.944 0.119 0.218 1.0 P P18 1 0.782 0.444 0.381 1.0 P P19 1 0.119 0.218 0.944 1.0 P P20 1 0.556 0.881 0.718 1.0 P P21 1 0.282 0.056 0.619 1.0 P P22 1 0.619 0.282 0.056 1.0 P P23 1 0.056 0.619 0.282 1.0 P P24 1 0.202 0.887 0.731 1.0 P P25 1 0.269 0.702 0.613 1.0 P P26 1 0.387 0.769 0.798 1.0 P P27 1 0.702 0.613 0.269 1.0 P P28 1 0.769 0.798 0.387 1.0 P P29 1 0.887 0.731 0.202 1.0 P P30 1 0.798 0.387 0.769 1.0 P P31 1 0.731 0.202 0.887 1.0 P P32 1 0.613 0.269 0.702 1.0 P P33 1 0.298 0.113 0.231 1.0 P P34 1 0.231 0.298 0.113 1.0 P P35 1 0.113 0.231 0.298 1.0 Br Br36 1 0.097 0.597 0.903 1.0 Br Br37 1 0.597 0.903 0.097 1.0 Br Br38 1 0.903 0.097 0.597 1.0 Br Br39 1 0.403 0.403 0.403 1.0 [/CIF]

Cs2CeCl6

P-3m1

trigonal

Cs2CeCl6 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Ce(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with three equivalent Ce(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 21°. Ce(1) is bonded to six equivalent Cl(1) atoms to form CeCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra and faces with six equivalent Cs(1)Cl12 cuboctahedra. Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Ce(1) atom.

Cs2CeCl6 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Ce(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with three equivalent Ce(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs(1)-Cl(1) bond distances ranging from 3.72-3.77 Å. Ce(1) is bonded to six equivalent Cl(1) atoms to form CeCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra and faces with six equivalent Cs(1)Cl12 cuboctahedra. All Ce(1)-Cl(1) bond lengths are 2.63 Å. Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Ce(1) atom.

[CIF] data_Cs2CeCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.531 _cell_length_b 7.531 _cell_length_c 6.089 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2CeCl6 _chemical_formula_sum 'Cs2 Ce1 Cl6' _cell_volume 299.073 _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 0.333 0.667 0.264 1.0 Cs Cs1 1 0.667 0.333 0.736 1.0 Ce Ce2 1 0.000 0.000 0.000 1.0 Cl Cl3 1 0.168 0.335 0.761 1.0 Cl Cl4 1 0.168 0.832 0.761 1.0 Cl Cl5 1 0.665 0.832 0.761 1.0 Cl Cl6 1 0.832 0.665 0.239 1.0 Cl Cl7 1 0.832 0.168 0.239 1.0 Cl Cl8 1 0.335 0.168 0.239 1.0 [/CIF]

Na2Si2O5

I4_1/a

tetragonal

Na2Si2O5 crystallizes in the tetragonal I4_1/a space group. Na(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(1) atoms. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Si(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Si(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1) and two equivalent Si(1) atoms.

Na2Si2O5 crystallizes in the tetragonal I4_1/a space group. Na(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(1) atoms. The Na(1)-O(3) bond length is 2.72 Å. There is one shorter (2.33 Å) and one longer (2.41 Å) Na(1)-O(1) bond length. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. The Si(1)-O(1) bond length is 1.60 Å. The Si(1)-O(2) bond length is 1.63 Å. There is one shorter (1.65 Å) and one longer (1.66 Å) Si(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Si(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Si(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1) and two equivalent Si(1) atoms.

[CIF] data_Na2Si2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.471 _cell_length_b 9.471 _cell_length_c 9.471 _cell_angle_alpha 98.253 _cell_angle_beta 98.253 _cell_angle_gamma 135.474 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Si2O5 _chemical_formula_sum 'Na8 Si8 O20' _cell_volume 551.388 _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 0.667 0.219 0.712 1.0 Na Na1 1 0.205 0.417 0.948 1.0 Na Na2 1 0.045 0.333 0.552 1.0 Na Na3 1 0.583 0.531 0.788 1.0 Na Na4 1 0.507 0.955 0.288 1.0 Na Na5 1 0.743 0.795 0.212 1.0 Na Na6 1 0.469 0.257 0.052 1.0 Na Na7 1 0.781 0.493 0.448 1.0 Si Si8 1 0.651 0.826 0.590 1.0 Si Si9 1 0.311 0.401 0.325 1.0 Si Si10 1 0.076 0.986 0.675 1.0 Si Si11 1 0.236 0.061 0.410 1.0 Si Si12 1 0.174 0.764 0.825 1.0 Si Si13 1 0.939 0.349 0.175 1.0 Si Si14 1 0.014 0.689 0.090 1.0 Si Si15 1 0.599 0.924 0.910 1.0 O O16 1 0.711 0.979 0.496 1.0 O O17 1 0.625 0.875 0.750 1.0 O O18 1 0.767 0.535 0.996 1.0 O O19 1 0.080 0.579 0.147 1.0 O O20 1 0.021 0.517 0.732 1.0 O O21 1 0.818 0.817 0.647 1.0 O O22 1 0.183 0.830 0.001 1.0 O O23 1 0.829 0.182 0.999 1.0 O O24 1 0.229 0.233 0.768 1.0 O O25 1 0.785 0.289 0.268 1.0 O O26 1 0.067 0.920 0.499 1.0 O O27 1 0.125 0.875 0.750 1.0 O O28 1 0.539 0.771 0.004 1.0 O O29 1 0.465 0.461 0.232 1.0 O O30 1 0.432 0.933 0.853 1.0 O O31 1 0.421 0.568 0.501 1.0 O O32 1 0.483 0.215 0.504 1.0 O O33 1 0.170 0.171 0.353 1.0 O O34 1 0.125 0.875 0.250 1.0 O O35 1 0.125 0.375 0.250 1.0 [/CIF]

SrO

Fm-3m

cubic

SrO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to six equivalent O(1) atoms to form a mixture of corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to six equivalent Sr(1) atoms to form a mixture of corner and edge-sharing OSr6 octahedra. The corner-sharing octahedra are not tilted.

SrO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to six equivalent O(1) atoms to form a mixture of corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra are not tilted. All Sr(1)-O(1) bond lengths are 2.58 Å. O(1) is bonded to six equivalent Sr(1) atoms to form a mixture of corner and edge-sharing OSr6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_SrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.654 _cell_length_b 3.654 _cell_length_c 3.654 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrO _chemical_formula_sum 'Sr1 O1' _cell_volume 34.498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.500 0.500 0.500 1.0 O O1 1 0.000 0.000 0.000 1.0 [/CIF]

MgSi2

C2/m

monoclinic

MgSi2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 10-coordinate geometry to ten equivalent Si(1) atoms. Si(1) is bonded in a distorted q6 geometry to five equivalent Mg(1) and four equivalent Si(1) atoms.

MgSi2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 10-coordinate geometry to ten equivalent Si(1) atoms. There are a spread of Mg(1)-Si(1) bond distances ranging from 2.88-3.04 Å. Si(1) is bonded in a distorted q6 geometry to five equivalent Mg(1) and four equivalent Si(1) atoms. All Si(1)-Si(1) bond lengths are 2.54 Å.

[CIF] data_MgSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.257 _cell_length_b 5.257 _cell_length_c 3.430 _cell_angle_alpha 72.559 _cell_angle_beta 72.559 _cell_angle_gamma 35.222 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSi2 _chemical_formula_sum 'Mg1 Si2' _cell_volume 51.888 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.000 0.500 1.0 Si Si1 1 0.303 0.303 0.202 1.0 Si Si2 1 0.697 0.697 0.798 1.0 [/CIF]

Co3(PO4)4

P2_1

monoclinic

Co3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(13), one O(15), one O(16), one O(3), one O(4), and one O(5) atom to form CoO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one Co(3)O5 trigonal bipyramid. In the second Co site, Co(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a cornercorner with one Co(3)O5 trigonal bipyramid. In the third Co site, Co(3) is bonded to one O(10), one O(12), one O(13), one O(14), and one O(4) atom to form CoO5 trigonal bipyramids that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(16), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and a cornercorner with one Co(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-51°. In the second P site, P(2) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. In the third P site, P(3) is bonded to one O(10), one O(13), one O(2), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and corners with two equivalent Co(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-53°. In the fourth P site, P(4) is bonded to one O(12), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and an edgeedge with one Co(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-51°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(2) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one P(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one P(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Co(3) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom.

Co3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(13), one O(15), one O(16), one O(3), one O(4), and one O(5) atom to form CoO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one Co(3)O5 trigonal bipyramid. The Co(1)-O(13) bond length is 2.08 Å. The Co(1)-O(15) bond length is 1.88 Å. The Co(1)-O(16) bond length is 1.92 Å. The Co(1)-O(3) bond length is 1.99 Å. The Co(1)-O(4) bond length is 1.98 Å. The Co(1)-O(5) bond length is 1.96 Å. In the second Co site, Co(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a cornercorner with one Co(3)O5 trigonal bipyramid. The Co(2)-O(1) bond length is 1.90 Å. The Co(2)-O(11) bond length is 1.89 Å. The Co(2)-O(12) bond length is 2.12 Å. The Co(2)-O(2) bond length is 1.90 Å. The Co(2)-O(6) bond length is 1.93 Å. The Co(2)-O(7) bond length is 1.89 Å. In the third Co site, Co(3) is bonded to one O(10), one O(12), one O(13), one O(14), and one O(4) atom to form CoO5 trigonal bipyramids that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Co(3)-O(10) bond length is 1.81 Å. The Co(3)-O(12) bond length is 1.94 Å. The Co(3)-O(13) bond length is 2.00 Å. The Co(3)-O(14) bond length is 1.84 Å. The Co(3)-O(4) bond length is 1.93 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(16), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and a cornercorner with one Co(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-51°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(14) bond length is 1.55 Å. The P(1)-O(16) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. The P(2)-O(11) bond length is 1.54 Å. The P(2)-O(15) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(10), one O(13), one O(2), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and corners with two equivalent Co(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-53°. The P(3)-O(10) bond length is 1.54 Å. The P(3)-O(13) bond length is 1.58 Å. The P(3)-O(2) bond length is 1.53 Å. The P(3)-O(5) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(12), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and an edgeedge with one Co(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-51°. The P(4)-O(12) bond length is 1.61 Å. The P(4)-O(4) bond length is 1.61 Å. The P(4)-O(6) bond length is 1.54 Å. The P(4)-O(9) bond length is 1.50 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(2) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one P(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one P(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Co(3) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom.

[CIF] data_Co3(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.519 _cell_length_b 8.647 _cell_length_c 9.174 _cell_angle_alpha 67.887 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3(PO4)4 _chemical_formula_sum 'Co6 P8 O32' _cell_volume 552.627 _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 Co Co0 1 0.986 0.996 0.245 1.0 Co Co1 1 0.506 0.501 0.258 1.0 Co Co2 1 0.869 0.894 0.764 1.0 Co Co3 1 0.006 0.499 0.742 1.0 Co Co4 1 0.369 0.106 0.236 1.0 Co Co5 1 0.486 0.004 0.755 1.0 P P6 1 0.300 0.856 0.086 1.0 P P7 1 0.816 0.636 0.410 1.0 P P8 1 0.200 0.857 0.581 1.0 P P9 1 0.173 0.370 0.080 1.0 P P10 1 0.316 0.364 0.590 1.0 P P11 1 0.673 0.630 0.920 1.0 P P12 1 0.700 0.143 0.419 1.0 P P13 1 0.800 0.144 0.914 1.0 O O14 1 0.867 0.322 0.884 1.0 O O15 1 0.146 0.678 0.606 1.0 O O16 1 0.608 0.147 0.850 1.0 O O17 1 0.152 0.173 0.117 1.0 O O18 1 0.386 0.861 0.653 1.0 O O19 1 0.686 0.536 0.099 1.0 O O20 1 0.323 0.470 0.408 1.0 O O21 1 0.886 0.139 0.347 1.0 O O22 1 0.964 0.546 0.355 1.0 O O23 1 0.530 0.548 0.861 1.0 O O24 1 0.066 0.953 0.642 1.0 O O25 1 0.631 0.644 0.336 1.0 O O26 1 0.861 0.654 0.831 1.0 O O27 1 0.201 0.958 0.397 1.0 O O28 1 0.930 0.052 0.844 1.0 O O29 1 0.131 0.356 0.664 1.0 O O30 1 0.364 0.184 0.607 1.0 O O31 1 0.361 0.346 0.169 1.0 O O32 1 0.108 0.853 0.150 1.0 O O33 1 0.652 0.827 0.883 1.0 O O34 1 0.186 0.464 0.901 1.0 O O35 1 0.566 0.047 0.358 1.0 O O36 1 0.646 0.322 0.394 1.0 O O37 1 0.823 0.530 0.592 1.0 O O38 1 0.864 0.816 0.393 1.0 O O39 1 0.294 0.949 0.903 1.0 O O40 1 0.794 0.051 0.097 1.0 O O41 1 0.430 0.948 0.156 1.0 O O42 1 0.701 0.042 0.603 1.0 O O43 1 0.367 0.678 0.116 1.0 O O44 1 0.464 0.454 0.645 1.0 O O45 1 0.030 0.452 0.139 1.0 [/CIF]

Cs3Er2Br9

R-3c

trigonal

Cs3Er2Br9 crystallizes in the trigonal R-3c space group. Cs(1) is bonded to four equivalent Br(1) and eight equivalent Br(2) atoms to form CsBr12 cuboctahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, corners with four equivalent Er(1)Br6 octahedra, faces with eight equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Er(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 12-30°. Er(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form ErBr6 octahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and a faceface with one Er(1)Br6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Er(1) atom. In the second Br site, Br(1) is bonded in a distorted L-shaped geometry to four equivalent Cs(1) and two equivalent Er(1) atoms.

Cs3Er2Br9 crystallizes in the trigonal R-3c space group. Cs(1) is bonded to four equivalent Br(1) and eight equivalent Br(2) atoms to form CsBr12 cuboctahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, corners with four equivalent Er(1)Br6 octahedra, faces with eight equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Er(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 12-30°. There are two shorter (4.02 Å) and two longer (4.03 Å) Cs(1)-Br(1) bond lengths. There are a spread of Cs(1)-Br(2) bond distances ranging from 3.88-3.97 Å. Er(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form ErBr6 octahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and a faceface with one Er(1)Br6 octahedra. All Er(1)-Br(1) bond lengths are 2.87 Å. All Er(1)-Br(2) bond lengths are 2.68 Å. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Er(1) atom. In the second Br site, Br(1) is bonded in a distorted L-shaped geometry to four equivalent Cs(1) and two equivalent Er(1) atoms.

[CIF] data_Cs3Er2Br9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.233 _cell_length_b 10.232 _cell_length_c 10.233 _cell_angle_alpha 83.785 _cell_angle_beta 83.784 _cell_angle_gamma 83.780 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3Er2Br9 _chemical_formula_sum 'Cs6 Er4 Br18' _cell_volume 1053.796 _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 0.590 0.910 0.250 1.0 Cs Cs1 1 0.250 0.590 0.910 1.0 Cs Cs2 1 0.910 0.250 0.590 1.0 Cs Cs3 1 0.750 0.410 0.090 1.0 Cs Cs4 1 0.090 0.750 0.410 1.0 Cs Cs5 1 0.410 0.090 0.750 1.0 Er Er6 1 0.848 0.848 0.848 1.0 Er Er7 1 0.348 0.348 0.348 1.0 Er Er8 1 0.152 0.152 0.152 1.0 Er Er9 1 0.652 0.652 0.652 1.0 Br Br10 1 0.094 0.406 0.250 1.0 Br Br11 1 0.250 0.094 0.406 1.0 Br Br12 1 0.406 0.250 0.094 1.0 Br Br13 1 0.750 0.906 0.594 1.0 Br Br14 1 0.594 0.750 0.906 1.0 Br Br15 1 0.906 0.594 0.750 1.0 Br Br16 1 0.236 0.418 0.583 1.0 Br Br17 1 0.583 0.236 0.418 1.0 Br Br18 1 0.418 0.583 0.236 1.0 Br Br19 1 0.083 0.918 0.736 1.0 Br Br20 1 0.736 0.083 0.918 1.0 Br Br21 1 0.918 0.736 0.083 1.0 Br Br22 1 0.764 0.582 0.417 1.0 Br Br23 1 0.417 0.764 0.582 1.0 Br Br24 1 0.582 0.417 0.764 1.0 Br Br25 1 0.917 0.082 0.264 1.0 Br Br26 1 0.264 0.917 0.082 1.0 Br Br27 1 0.082 0.264 0.917 1.0 [/CIF]

UNi4Zn

Cm

monoclinic

UNi4Zn is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. U(1) is bonded in a 16-coordinate geometry to three equivalent Ni(2), three equivalent Ni(3), six equivalent Ni(1), and four equivalent Zn(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent U(1), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), and three equivalent Zn(1) atoms to form a mixture of face, corner, and edge-sharing NiU3Zn3Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded to three equivalent U(1), two equivalent Ni(3), four equivalent Ni(1), and three equivalent Zn(1) atoms to form a mixture of face, corner, and edge-sharing NiU3Zn3Ni6 cuboctahedra. In the third Ni site, Ni(3) is bonded to three equivalent U(1), two equivalent Ni(2), four equivalent Ni(1), and three equivalent Zn(1) atoms to form a mixture of face, corner, and edge-sharing NiU3Zn3Ni6 cuboctahedra. Zn(1) is bonded in a 16-coordinate geometry to four equivalent U(1), three equivalent Ni(2), three equivalent Ni(3), and six equivalent Ni(1) atoms.

UNi4Zn is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. U(1) is bonded in a 16-coordinate geometry to three equivalent Ni(2), three equivalent Ni(3), six equivalent Ni(1), and four equivalent Zn(1) atoms. There is one shorter (2.80 Å) and two longer (2.85 Å) U(1)-Ni(2) bond lengths. There is one shorter (2.82 Å) and two longer (2.84 Å) U(1)-Ni(3) bond lengths. There are a spread of U(1)-Ni(1) bond distances ranging from 2.81-2.86 Å. There are three shorter (2.96 Å) and one longer (2.97 Å) U(1)-Zn(1) bond length. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent U(1), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), and three equivalent Zn(1) atoms to form a mixture of face, corner, and edge-sharing NiU3Zn3Ni6 cuboctahedra. There is one shorter (2.40 Å) and one longer (2.44 Å) Ni(1)-Ni(1) bond length. There is one shorter (2.40 Å) and one longer (2.44 Å) Ni(1)-Ni(2) bond length. There is one shorter (2.39 Å) and one longer (2.44 Å) Ni(1)-Ni(3) bond length. There are two shorter (2.82 Å) and one longer (2.84 Å) Ni(1)-Zn(1) bond length. In the second Ni site, Ni(2) is bonded to three equivalent U(1), two equivalent Ni(3), four equivalent Ni(1), and three equivalent Zn(1) atoms to form a mixture of face, corner, and edge-sharing NiU3Zn3Ni6 cuboctahedra. There is one shorter (2.39 Å) and one longer (2.44 Å) Ni(2)-Ni(3) bond length. There are two shorter (2.82 Å) and one longer (2.85 Å) Ni(2)-Zn(1) bond length. In the third Ni site, Ni(3) is bonded to three equivalent U(1), two equivalent Ni(2), four equivalent Ni(1), and three equivalent Zn(1) atoms to form a mixture of face, corner, and edge-sharing NiU3Zn3Ni6 cuboctahedra. There are two shorter (2.83 Å) and one longer (2.84 Å) Ni(3)-Zn(1) bond length. Zn(1) is bonded in a 16-coordinate geometry to four equivalent U(1), three equivalent Ni(2), three equivalent Ni(3), and six equivalent Ni(1) atoms.

[CIF] data_UZnNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.830 _cell_length_b 4.831 _cell_length_c 4.831 _cell_angle_alpha 60.092 _cell_angle_beta 60.061 _cell_angle_gamma 60.061 _symmetry_Int_Tables_number 1 _chemical_formula_structural UZnNi4 _chemical_formula_sum 'U1 Zn1 Ni4' _cell_volume 79.846 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.000 0.003 0.003 1.0 Zn Zn1 1 0.750 0.751 0.751 1.0 Ni Ni2 1 0.376 0.871 0.376 1.0 Ni Ni3 1 0.376 0.376 0.871 1.0 Ni Ni4 1 0.872 0.375 0.375 1.0 Ni Ni5 1 0.376 0.375 0.375 1.0 [/CIF]

SrHg2(OCl)2

P2_1/c

monoclinic

SrHg2(OCl)2 crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to one O(2), two equivalent O(1), two equivalent Cl(1), and three equivalent Cl(2) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to one O(1), one O(2), one Cl(1), and one Cl(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Hg(1), and one Hg(2) atom to form OSr2Hg2 tetrahedra that share corners with two equivalent O(1)Sr2Hg2 tetrahedra and corners with five equivalent O(2)SrHg3 tetrahedra. In the second O site, O(2) is bonded to one Sr(1), one Hg(2), and two equivalent Hg(1) atoms to form distorted OSrHg3 tetrahedra that share corners with five equivalent O(1)Sr2Hg2 tetrahedra and an edgeedge with one O(2)SrHg3 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one Hg(2) atom. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to three equivalent Sr(1) and one Hg(2) atom.

SrHg2(OCl)2 crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to one O(2), two equivalent O(1), two equivalent Cl(1), and three equivalent Cl(2) atoms. The Sr(1)-O(2) bond length is 2.56 Å. There is one shorter (2.58 Å) and one longer (2.78 Å) Sr(1)-O(1) bond length. There is one shorter (3.05 Å) and one longer (3.26 Å) Sr(1)-Cl(1) bond length. There are a spread of Sr(1)-Cl(2) bond distances ranging from 2.97-3.31 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. The Hg(1)-O(1) bond length is 2.12 Å. There is one shorter (2.12 Å) and one longer (2.60 Å) Hg(1)-O(2) bond length. In the second Hg site, Hg(2) is bonded in a linear geometry to one O(1), one O(2), one Cl(1), and one Cl(2) atom. The Hg(2)-O(1) bond length is 2.11 Å. The Hg(2)-O(2) bond length is 2.09 Å. The Hg(2)-Cl(1) bond length is 3.02 Å. The Hg(2)-Cl(2) bond length is 3.07 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Hg(1), and one Hg(2) atom to form OSr2Hg2 tetrahedra that share corners with two equivalent O(1)Sr2Hg2 tetrahedra and corners with five equivalent O(2)SrHg3 tetrahedra. In the second O site, O(2) is bonded to one Sr(1), one Hg(2), and two equivalent Hg(1) atoms to form distorted OSrHg3 tetrahedra that share corners with five equivalent O(1)Sr2Hg2 tetrahedra and an edgeedge with one O(2)SrHg3 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one Hg(2) atom. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to three equivalent Sr(1) and one Hg(2) atom.

[CIF] data_SrHg2(ClO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.164 _cell_length_b 8.454 _cell_length_c 11.785 _cell_angle_alpha 57.906 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHg2(ClO)2 _chemical_formula_sum 'Sr4 Hg8 Cl8 O8' _cell_volume 604.702 _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 0.376 0.651 0.625 1.0 Sr Sr1 1 0.624 0.349 0.375 1.0 Sr Sr2 1 0.124 0.651 0.125 1.0 Sr Sr3 1 0.876 0.349 0.875 1.0 Hg Hg4 1 0.670 0.895 0.132 1.0 Hg Hg5 1 0.937 0.735 0.393 1.0 Hg Hg6 1 0.437 0.265 0.107 1.0 Hg Hg7 1 0.830 0.895 0.632 1.0 Hg Hg8 1 0.330 0.105 0.868 1.0 Hg Hg9 1 0.170 0.105 0.368 1.0 Hg Hg10 1 0.063 0.265 0.607 1.0 Hg Hg11 1 0.563 0.735 0.893 1.0 Cl Cl12 1 0.600 0.955 0.388 1.0 Cl Cl13 1 0.181 0.588 0.873 1.0 Cl Cl14 1 0.400 0.045 0.612 1.0 Cl Cl15 1 0.100 0.045 0.112 1.0 Cl Cl16 1 0.900 0.955 0.888 1.0 Cl Cl17 1 0.681 0.412 0.627 1.0 Cl Cl18 1 0.819 0.412 0.127 1.0 Cl Cl19 1 0.319 0.588 0.373 1.0 O O20 1 0.318 0.349 0.230 1.0 O O21 1 0.079 0.827 0.503 1.0 O O22 1 0.182 0.349 0.730 1.0 O O23 1 0.921 0.173 0.497 1.0 O O24 1 0.818 0.651 0.270 1.0 O O25 1 0.421 0.827 0.003 1.0 O O26 1 0.682 0.651 0.770 1.0 O O27 1 0.579 0.173 0.997 1.0 [/CIF]

LiMnPO4

Cmcm

orthorhombic

LiMnPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. Mn(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom.

LiMnPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. Both Li(1)-O(2) bond lengths are 2.08 Å. All Li(1)-O(1) bond lengths are 2.26 Å. Mn(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Mn(1)-O(1) bond lengths are 2.24 Å. Both Mn(1)-O(2) bond lengths are 2.06 Å. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. Both P(1)-O(1) bond lengths are 1.57 Å. Both P(1)-O(2) bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom.

[CIF] data_LiMnPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.089 _cell_length_b 5.089 _cell_length_c 6.407 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 67.262 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnPO4 _chemical_formula_sum 'Li2 Mn2 P2 O8' _cell_volume 153.039 _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 0.500 0.500 0.000 1.0 Li Li1 1 0.500 0.500 0.500 1.0 Mn Mn2 1 0.818 0.818 0.750 1.0 Mn Mn3 1 0.182 0.182 0.250 1.0 O O4 1 0.260 0.816 0.750 1.0 O O5 1 0.184 0.740 0.250 1.0 O O6 1 0.816 0.260 0.750 1.0 O O7 1 0.740 0.184 0.250 1.0 O O8 1 0.742 0.742 0.444 1.0 O O9 1 0.742 0.742 0.056 1.0 O O10 1 0.258 0.258 0.944 1.0 O O11 1 0.258 0.258 0.556 1.0 P P12 1 0.851 0.851 0.250 1.0 P P13 1 0.149 0.149 0.750 1.0 [/CIF]

UFeCo

Imma

orthorhombic

UFeCo is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. U(1) is bonded in a 16-coordinate geometry to four equivalent U(1), six equivalent Fe(1), and six equivalent Co(1) atoms. Fe(1) is bonded to six equivalent U(1), two equivalent Fe(1), and four equivalent Co(1) atoms to form FeU6Fe2Co4 cuboctahedra that share corners with eight equivalent Co(1)U6Fe4Co2 cuboctahedra, corners with ten equivalent Fe(1)U6Fe2Co4 cuboctahedra, edges with six equivalent Fe(1)U6Fe2Co4 cuboctahedra, faces with six equivalent Fe(1)U6Fe2Co4 cuboctahedra, and faces with twelve equivalent Co(1)U6Fe4Co2 cuboctahedra. Co(1) is bonded to six equivalent U(1), four equivalent Fe(1), and two equivalent Co(1) atoms to form CoU6Fe4Co2 cuboctahedra that share corners with eight equivalent Fe(1)U6Fe2Co4 cuboctahedra, corners with ten equivalent Co(1)U6Fe4Co2 cuboctahedra, edges with six equivalent Co(1)U6Fe4Co2 cuboctahedra, faces with six equivalent Co(1)U6Fe4Co2 cuboctahedra, and faces with twelve equivalent Fe(1)U6Fe2Co4 cuboctahedra.

UFeCo is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. U(1) is bonded in a 16-coordinate geometry to four equivalent U(1), six equivalent Fe(1), and six equivalent Co(1) atoms. There are two shorter (2.88 Å) and two longer (3.04 Å) U(1)-U(1) bond lengths. There are four shorter (2.81 Å) and two longer (2.83 Å) U(1)-Fe(1) bond lengths. There are four shorter (2.84 Å) and two longer (2.87 Å) U(1)-Co(1) bond lengths. Fe(1) is bonded to six equivalent U(1), two equivalent Fe(1), and four equivalent Co(1) atoms to form FeU6Fe2Co4 cuboctahedra that share corners with eight equivalent Co(1)U6Fe4Co2 cuboctahedra, corners with ten equivalent Fe(1)U6Fe2Co4 cuboctahedra, edges with six equivalent Fe(1)U6Fe2Co4 cuboctahedra, faces with six equivalent Fe(1)U6Fe2Co4 cuboctahedra, and faces with twelve equivalent Co(1)U6Fe4Co2 cuboctahedra. Both Fe(1)-Fe(1) bond lengths are 2.45 Å. All Fe(1)-Co(1) bond lengths are 2.42 Å. Co(1) is bonded to six equivalent U(1), four equivalent Fe(1), and two equivalent Co(1) atoms to form CoU6Fe4Co2 cuboctahedra that share corners with eight equivalent Fe(1)U6Fe2Co4 cuboctahedra, corners with ten equivalent Co(1)U6Fe4Co2 cuboctahedra, edges with six equivalent Co(1)U6Fe4Co2 cuboctahedra, faces with six equivalent Co(1)U6Fe4Co2 cuboctahedra, and faces with twelve equivalent Fe(1)U6Fe2Co4 cuboctahedra. Both Co(1)-Co(1) bond lengths are 2.36 Å.

[CIF] data_UFeCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.839 _cell_length_b 4.839 _cell_length_c 4.841 _cell_angle_alpha 121.632 _cell_angle_beta 119.129 _cell_angle_gamma 89.336 _symmetry_Int_Tables_number 1 _chemical_formula_structural UFeCo _chemical_formula_sum 'U2 Fe2 Co2' _cell_volume 79.653 _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 0.120 0.870 0.250 1.0 U U1 1 0.880 0.130 0.750 1.0 Fe Fe2 1 0.500 0.500 0.000 1.0 Fe Fe3 1 0.000 0.500 0.500 1.0 Co Co4 1 0.500 0.500 0.500 1.0 Co Co5 1 0.500 0.000 0.000 1.0 [/CIF]

NaVOPO4

P2_1/c

monoclinic

NaVOPO4 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(1), one V(1), and one P(1) atom.

NaVOPO4 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms. The Na(1)-O(2) bond length is 2.25 Å. The Na(1)-O(3) bond length is 2.36 Å. The Na(1)-O(5) bond length is 2.35 Å. There is one shorter (2.41 Å) and one longer (2.49 Å) Na(1)-O(1) bond length. There is one shorter (2.40 Å) and one longer (2.79 Å) Na(1)-O(4) bond length. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. The V(1)-O(1) bond length is 2.02 Å. The V(1)-O(3) bond length is 1.98 Å. The V(1)-O(4) bond length is 1.99 Å. The V(1)-O(5) bond length is 1.99 Å. There is one shorter (1.68 Å) and one longer (1.99 Å) V(1)-O(2) bond length. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.53 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(1), one V(1), and one P(1) atom.

[CIF] data_NaVPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.497 _cell_length_b 6.986 _cell_length_c 8.427 _cell_angle_alpha 89.999 _cell_angle_beta 89.999 _cell_angle_gamma 114.763 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaVPO5 _chemical_formula_sum 'Na4 V4 P4 O20' _cell_volume 347.329 _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 0.743 0.726 0.583 1.0 Na Na1 1 0.257 0.774 0.083 1.0 Na Na2 1 0.257 0.274 0.417 1.0 Na Na3 1 0.743 0.226 0.917 1.0 V V4 1 0.246 0.519 0.759 1.0 V V5 1 0.754 0.981 0.259 1.0 V V6 1 0.754 0.481 0.241 1.0 V V7 1 0.246 0.019 0.741 1.0 P P8 1 0.250 0.252 0.068 1.0 P P9 1 0.750 0.248 0.568 1.0 P P10 1 0.750 0.748 0.932 1.0 P P11 1 0.250 0.752 0.432 1.0 O O12 1 0.345 0.126 0.964 1.0 O O13 1 0.655 0.374 0.464 1.0 O O14 1 0.655 0.874 0.036 1.0 O O15 1 0.345 0.626 0.536 1.0 O O16 1 0.748 0.748 0.317 1.0 O O17 1 0.252 0.752 0.817 1.0 O O18 1 0.252 0.252 0.683 1.0 O O19 1 0.748 0.248 0.183 1.0 O O20 1 0.928 0.399 0.682 1.0 O O21 1 0.072 0.101 0.182 1.0 O O22 1 0.072 0.601 0.318 1.0 O O23 1 0.928 0.899 0.818 1.0 O O24 1 0.144 0.868 0.536 1.0 O O25 1 0.856 0.632 0.036 1.0 O O26 1 0.856 0.132 0.464 1.0 O O27 1 0.144 0.368 0.964 1.0 O O28 1 0.563 0.091 0.673 1.0 O O29 1 0.437 0.409 0.173 1.0 O O30 1 0.437 0.909 0.327 1.0 O O31 1 0.563 0.591 0.827 1.0 [/CIF]

TmCoIn5

P4/mmm

tetragonal

TmCoIn5 crystallizes in the tetragonal P4/mmm space group. Tm(1) is bonded to four equivalent In(1) and eight In(2,2) atoms to form TmIn12 cuboctahedra that share corners with four equivalent Tm(1)In12 cuboctahedra, faces with four equivalent Tm(1)In12 cuboctahedra, and faces with four equivalent In(1)Tm4In8 cuboctahedra. Co(1) is bonded in a body-centered cubic geometry to eight In(2,2) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Tm(1) and eight In(2,2) atoms to form distorted InTm4In8 cuboctahedra that share corners with four equivalent In(1)Tm4In8 cuboctahedra, faces with four equivalent Tm(1)In12 cuboctahedra, and faces with four equivalent In(1)Tm4In8 cuboctahedra. In the second In site, In(2) is bonded in a 11-coordinate geometry to two equivalent Tm(1); two equivalent Co(1); two equivalent In(1); and five In(2,2) atoms. In the third In site, In(2) is bonded in a 11-coordinate geometry to two equivalent Tm(1); two equivalent Co(1); two equivalent In(1); and five In(2,2) atoms.

TmCoIn5 crystallizes in the tetragonal P4/mmm space group. Tm(1) is bonded to four equivalent In(1) and eight In(2,2) atoms to form TmIn12 cuboctahedra that share corners with four equivalent Tm(1)In12 cuboctahedra, faces with four equivalent Tm(1)In12 cuboctahedra, and faces with four equivalent In(1)Tm4In8 cuboctahedra. All Tm(1)-In(1) bond lengths are 3.20 Å. All Tm(1)-In(2,2) bond lengths are 3.20 Å. Co(1) is bonded in a body-centered cubic geometry to eight In(2,2) atoms. All Co(1)-In(2,2) bond lengths are 2.68 Å. There are three inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Tm(1) and eight In(2,2) atoms to form distorted InTm4In8 cuboctahedra that share corners with four equivalent In(1)Tm4In8 cuboctahedra, faces with four equivalent Tm(1)In12 cuboctahedra, and faces with four equivalent In(1)Tm4In8 cuboctahedra. All In(1)-In(2,2) bond lengths are 3.20 Å. In the second In site, In(2) is bonded in a 11-coordinate geometry to two equivalent Tm(1); two equivalent Co(1); two equivalent In(1); and five In(2,2) atoms. There is one shorter (2.88 Å) and four longer (3.20 Å) In(2)-In(2,2) bond lengths. In the third In site, In(2) is bonded in a 11-coordinate geometry to two equivalent Tm(1); two equivalent Co(1); two equivalent In(1); and five In(2,2) atoms. All In(2)-In(2) bond lengths are 3.20 Å.

[CIF] data_TmIn5Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.530 _cell_length_b 4.530 _cell_length_c 7.401 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmIn5Co _chemical_formula_sum 'Tm1 In5 Co1' _cell_volume 151.852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.000 0.000 0.000 1.0 In In1 1 0.500 0.500 0.000 1.0 In In2 1 0.500 0.000 0.695 1.0 In In3 1 0.000 0.500 0.305 1.0 In In4 1 0.500 0.000 0.305 1.0 In In5 1 0.000 0.500 0.695 1.0 Co Co6 1 0.000 0.000 0.500 1.0 [/CIF]

K3Lu(PO4)2

P2_1/m

monoclinic

K3Lu(PO4)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to one O(6), two equivalent O(3), three equivalent O(5), and four equivalent O(4) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to one O(1), one O(6), two equivalent O(3), two equivalent O(4), and three equivalent O(2) atoms. In the third K site, K(3) is bonded in a 9-coordinate geometry to one O(2), one O(5), two equivalent O(3), two equivalent O(4), and three equivalent O(6) atoms. Lu(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(2), one Lu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(3), three equivalent K(2), one Lu(1), and one P(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one K(1), one K(2), one K(3), one Lu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one K(2), one K(3), two equivalent K(1), one Lu(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one K(3), three equivalent K(1), one Lu(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(1), one K(2), three equivalent K(3), and one P(2) atom.

K3Lu(PO4)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to one O(6), two equivalent O(3), three equivalent O(5), and four equivalent O(4) atoms. The K(1)-O(6) bond length is 2.76 Å. Both K(1)-O(3) bond lengths are 2.73 Å. There are two shorter (2.84 Å) and one longer (3.08 Å) K(1)-O(5) bond length. There are two shorter (2.84 Å) and two longer (3.06 Å) K(1)-O(4) bond lengths. In the second K site, K(2) is bonded in a 9-coordinate geometry to one O(1), one O(6), two equivalent O(3), two equivalent O(4), and three equivalent O(2) atoms. The K(2)-O(1) bond length is 2.64 Å. The K(2)-O(6) bond length is 2.93 Å. Both K(2)-O(3) bond lengths are 2.96 Å. Both K(2)-O(4) bond lengths are 3.10 Å. There are two shorter (2.88 Å) and one longer (3.03 Å) K(2)-O(2) bond length. In the third K site, K(3) is bonded in a 9-coordinate geometry to one O(2), one O(5), two equivalent O(3), two equivalent O(4), and three equivalent O(6) atoms. The K(3)-O(2) bond length is 2.67 Å. The K(3)-O(5) bond length is 2.76 Å. Both K(3)-O(3) bond lengths are 2.97 Å. Both K(3)-O(4) bond lengths are 3.07 Å. There is one shorter (2.81 Å) and two longer (2.99 Å) K(3)-O(6) bond lengths. Lu(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms. The Lu(1)-O(1) bond length is 2.27 Å. The Lu(1)-O(2) bond length is 2.65 Å. The Lu(1)-O(5) bond length is 2.40 Å. Both Lu(1)-O(3) bond lengths are 2.29 Å. Both Lu(1)-O(4) bond lengths are 2.21 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.56 Å. Both P(1)-O(3) bond lengths are 1.57 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.54 Å. Both P(2)-O(4) bond lengths are 1.56 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(2), one Lu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(3), three equivalent K(2), one Lu(1), and one P(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one K(1), one K(2), one K(3), one Lu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one K(2), one K(3), two equivalent K(1), one Lu(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one K(3), three equivalent K(1), one Lu(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(1), one K(2), three equivalent K(3), and one P(2) atom.

[CIF] data_K3Lu(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.655 _cell_length_b 7.512 _cell_length_c 9.358 _cell_angle_alpha 88.608 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Lu(PO4)2 _chemical_formula_sum 'K6 Lu2 P4 O16' _cell_volume 397.375 _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 0.250 0.205 0.920 1.0 K K1 1 0.750 0.795 0.080 1.0 K K2 1 0.250 0.639 0.586 1.0 K K3 1 0.750 0.361 0.414 1.0 K K4 1 0.250 0.497 0.192 1.0 K K5 1 0.750 0.503 0.808 1.0 Lu Lu6 1 0.250 0.991 0.286 1.0 Lu Lu7 1 0.750 0.009 0.714 1.0 P P8 1 0.250 0.181 0.571 1.0 P P9 1 0.750 0.819 0.429 1.0 P P10 1 0.750 0.224 0.093 1.0 P P11 1 0.250 0.776 0.907 1.0 O O12 1 0.250 0.984 0.528 1.0 O O13 1 0.750 0.016 0.472 1.0 O O14 1 0.250 0.291 0.428 1.0 O O15 1 0.750 0.709 0.572 1.0 O O16 1 0.026 0.225 0.662 1.0 O O17 1 0.526 0.775 0.338 1.0 O O18 1 0.974 0.775 0.338 1.0 O O19 1 0.474 0.225 0.662 1.0 O O20 1 0.975 0.146 0.170 1.0 O O21 1 0.475 0.854 0.830 1.0 O O22 1 0.025 0.854 0.830 1.0 O O23 1 0.525 0.146 0.170 1.0 O O24 1 0.750 0.167 0.934 1.0 O O25 1 0.250 0.833 0.066 1.0 O O26 1 0.750 0.429 0.104 1.0 O O27 1 0.250 0.571 0.896 1.0 [/CIF]

Li5Fe2P2(CO7)2

P-1

triclinic

Li5Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(10), one O(2), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(12), one O(3), and one O(4) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(4), one O(5), one O(8), and one O(9) atom. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form LiO5 trigonal bipyramids that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-75°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(14), one O(4), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, a cornercorner with one Li(5)O5 trigonal bipyramid, and an edgeedge with one Li(5)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(2), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and a cornercorner with one Li(5)O5 trigonal bipyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 37-54°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(14), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and a cornercorner with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-57°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one C(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one C(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(3), one Li(4), one Fe(1), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(5), and one C(1) atom to form distorted corner-sharing OLi3C tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(5), one Fe(2), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(5), one Fe(1), and one P(1) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Fe(2), and one P(2) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Fe(1), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Fe(1), and one P(2) atom.

Li5Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(7), and one O(8) atom. The Li(1)-O(1) bond length is 1.92 Å. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(7) bond length is 2.03 Å. The Li(1)-O(8) bond length is 2.29 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(10), one O(2), one O(5), and one O(9) atom. The Li(2)-O(10) bond length is 2.48 Å. The Li(2)-O(2) bond length is 1.97 Å. The Li(2)-O(5) bond length is 2.03 Å. The Li(2)-O(9) bond length is 2.06 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(12), one O(3), and one O(4) atom. The Li(3)-O(10) bond length is 2.06 Å. The Li(3)-O(11) bond length is 2.13 Å. The Li(3)-O(12) bond length is 2.39 Å. The Li(3)-O(3) bond length is 1.97 Å. The Li(3)-O(4) bond length is 2.48 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(4), one O(5), one O(8), and one O(9) atom. The Li(4)-O(12) bond length is 2.08 Å. The Li(4)-O(14) bond length is 2.33 Å. The Li(4)-O(4) bond length is 2.23 Å. The Li(4)-O(5) bond length is 2.00 Å. The Li(4)-O(8) bond length is 2.50 Å. The Li(4)-O(9) bond length is 2.54 Å. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form LiO5 trigonal bipyramids that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-75°. The Li(5)-O(13) bond length is 2.06 Å. The Li(5)-O(14) bond length is 2.16 Å. The Li(5)-O(5) bond length is 2.08 Å. The Li(5)-O(6) bond length is 2.16 Å. The Li(5)-O(7) bond length is 2.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(14), one O(4), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, a cornercorner with one Li(5)O5 trigonal bipyramid, and an edgeedge with one Li(5)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 2.25 Å. The Fe(1)-O(13) bond length is 2.08 Å. The Fe(1)-O(14) bond length is 2.18 Å. The Fe(1)-O(4) bond length is 2.21 Å. The Fe(1)-O(7) bond length is 2.12 Å. The Fe(1)-O(9) bond length is 2.05 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(2), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and a cornercorner with one Li(5)O5 trigonal bipyramid. The Fe(2)-O(10) bond length is 2.05 Å. The Fe(2)-O(11) bond length is 1.98 Å. The Fe(2)-O(12) bond length is 2.05 Å. The Fe(2)-O(2) bond length is 2.26 Å. The Fe(2)-O(6) bond length is 2.04 Å. The Fe(2)-O(8) bond length is 1.99 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(4) bond length is 1.31 Å. The C(1)-O(5) bond length is 1.30 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. The C(2)-O(2) bond length is 1.31 Å. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(6) bond length is 1.31 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 37-54°. The P(1)-O(11) bond length is 1.57 Å. The P(1)-O(13) bond length is 1.52 Å. The P(1)-O(7) bond length is 1.55 Å. The P(1)-O(8) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(10), one O(12), one O(14), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and a cornercorner with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-57°. The P(2)-O(10) bond length is 1.56 Å. The P(2)-O(12) bond length is 1.56 Å. The P(2)-O(14) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.54 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one C(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one C(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(3), one Li(4), one Fe(1), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(5), and one C(1) atom to form distorted corner-sharing OLi3C tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(5), one Fe(2), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(5), one Fe(1), and one P(1) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Fe(2), and one P(2) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Fe(1), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Fe(1), and one P(2) atom.

[CIF] data_Li5Fe2P2(CO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.188 _cell_length_b 8.280 _cell_length_c 8.462 _cell_angle_alpha 92.799 _cell_angle_beta 94.042 _cell_angle_gamma 104.158 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Fe2P2(CO7)2 _chemical_formula_sum 'Li10 Fe4 P4 C4 O28' _cell_volume 553.542 _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 0.740 0.496 0.099 1.0 Li Li1 1 0.249 0.976 0.095 1.0 Li Li2 1 0.890 0.852 0.272 1.0 Li Li3 1 0.592 0.111 0.274 1.0 Li Li4 1 0.383 0.363 0.278 1.0 Li Li5 1 0.408 0.889 0.726 1.0 Li Li6 1 0.617 0.637 0.722 1.0 Li Li7 1 0.110 0.148 0.728 1.0 Li Li8 1 0.260 0.504 0.901 1.0 Li Li9 1 0.751 0.024 0.905 1.0 Fe Fe10 1 0.470 0.725 0.321 1.0 Fe Fe11 1 0.977 0.232 0.343 1.0 Fe Fe12 1 0.023 0.768 0.657 1.0 Fe Fe13 1 0.530 0.275 0.679 1.0 P P14 1 0.756 0.517 0.414 1.0 P P15 1 0.262 0.016 0.418 1.0 P P16 1 0.738 0.984 0.582 1.0 P P17 1 0.244 0.483 0.586 1.0 C C18 1 0.527 0.780 0.027 1.0 C C19 1 0.039 0.263 0.053 1.0 C C20 1 0.961 0.737 0.947 1.0 C C21 1 0.473 0.220 0.973 1.0 O O22 1 0.405 0.657 0.059 1.0 O O23 1 0.901 0.155 0.083 1.0 O O24 1 0.915 0.710 0.086 1.0 O O25 1 0.615 0.877 0.146 1.0 O O26 1 0.438 0.189 0.117 1.0 O O27 1 0.129 0.347 0.179 1.0 O O28 1 0.624 0.556 0.290 1.0 O O29 1 0.817 0.377 0.322 1.0 O O30 1 0.321 0.892 0.308 1.0 O O31 1 0.101 0.045 0.325 1.0 O O32 1 0.904 0.679 0.447 1.0 O O33 1 0.784 0.053 0.418 1.0 O O34 1 0.314 0.533 0.429 1.0 O O35 1 0.404 0.180 0.445 1.0 O O36 1 0.596 0.820 0.555 1.0 O O37 1 0.686 0.467 0.571 1.0 O O38 1 0.216 0.947 0.582 1.0 O O39 1 0.096 0.321 0.553 1.0 O O40 1 0.899 0.955 0.675 1.0 O O41 1 0.183 0.623 0.678 1.0 O O42 1 0.679 0.108 0.692 1.0 O O43 1 0.376 0.444 0.710 1.0 O O44 1 0.871 0.653 0.821 1.0 O O45 1 0.562 0.811 0.883 1.0 O O46 1 0.385 0.123 0.854 1.0 O O47 1 0.085 0.290 0.914 1.0 O O48 1 0.595 0.343 0.941 1.0 O O49 1 0.099 0.845 0.917 1.0 [/CIF]

FeCd3

Fm-3m

cubic

FeCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Fe(1) is bonded in a distorted body-centered cubic geometry to six equivalent Cd(2) and eight equivalent Cd(1) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted body-centered cubic geometry to four equivalent Fe(1) and four equivalent Cd(2) atoms. In the second Cd site, Cd(2) is bonded in a 14-coordinate geometry to six equivalent Fe(1) and eight equivalent Cd(1) atoms.

FeCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Fe(1) is bonded in a distorted body-centered cubic geometry to six equivalent Cd(2) and eight equivalent Cd(1) atoms. All Fe(1)-Cd(2) bond lengths are 3.37 Å. All Fe(1)-Cd(1) bond lengths are 2.92 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted body-centered cubic geometry to four equivalent Fe(1) and four equivalent Cd(2) atoms. All Cd(1)-Cd(2) bond lengths are 2.92 Å. In the second Cd site, Cd(2) is bonded in a 14-coordinate geometry to six equivalent Fe(1) and eight equivalent Cd(1) atoms.

[CIF] data_Cd3Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.760 _cell_length_b 4.760 _cell_length_c 4.760 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd3Fe _chemical_formula_sum 'Cd3 Fe1' _cell_volume 76.274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.250 0.250 0.250 1.0 Cd Cd1 1 0.750 0.750 0.750 1.0 Cd Cd2 1 0.500 0.500 0.500 1.0 Fe Fe3 1 0.000 0.000 0.000 1.0 [/CIF]

PuRu3C

Pm-3m

cubic

PuRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Pu(1) is bonded to twelve equivalent Ru(1) atoms to form PuRu12 cuboctahedra that share corners with twelve equivalent Pu(1)Ru12 cuboctahedra, faces with six equivalent Pu(1)Ru12 cuboctahedra, and faces with eight equivalent C(1)Ru6 octahedra. Ru(1) is bonded to four equivalent Pu(1) and two equivalent C(1) atoms to form a mixture of distorted face, corner, and edge-sharing RuPu4C2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. C(1) is bonded to six equivalent Ru(1) atoms to form CRu6 octahedra that share corners with six equivalent C(1)Ru6 octahedra and faces with eight equivalent Pu(1)Ru12 cuboctahedra. The corner-sharing octahedra are not tilted.

PuRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Pu(1) is bonded to twelve equivalent Ru(1) atoms to form PuRu12 cuboctahedra that share corners with twelve equivalent Pu(1)Ru12 cuboctahedra, faces with six equivalent Pu(1)Ru12 cuboctahedra, and faces with eight equivalent C(1)Ru6 octahedra. All Pu(1)-Ru(1) bond lengths are 2.95 Å. Ru(1) is bonded to four equivalent Pu(1) and two equivalent C(1) atoms to form a mixture of distorted face, corner, and edge-sharing RuPu4C2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. Both Ru(1)-C(1) bond lengths are 2.08 Å. C(1) is bonded to six equivalent Ru(1) atoms to form CRu6 octahedra that share corners with six equivalent C(1)Ru6 octahedra and faces with eight equivalent Pu(1)Ru12 cuboctahedra. The corner-sharing octahedra are not tilted.

[CIF] data_PuRu3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.167 _cell_length_b 4.167 _cell_length_c 4.167 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PuRu3C _chemical_formula_sum 'Pu1 Ru3 C1' _cell_volume 72.361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.000 0.000 0.000 1.0 Ru Ru1 1 0.000 0.500 0.500 1.0 Ru Ru2 1 0.500 0.500 0.000 1.0 Ru Ru3 1 0.500 0.000 0.500 1.0 C C4 1 0.500 0.500 0.500 1.0 [/CIF]

Al(PbN)3

P6_3/m

hexagonal

Al(PbN)3 crystallizes in the hexagonal P6_3/m space group. Al(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. Pb(1) is bonded in a 3-coordinate geometry to three equivalent N(1) atoms. N(1) is bonded in a 4-coordinate geometry to one Al(1) and three equivalent Pb(1) atoms.

Al(PbN)3 crystallizes in the hexagonal P6_3/m space group. Al(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. All Al(1)-N(1) bond lengths are 1.81 Å. Pb(1) is bonded in a 3-coordinate geometry to three equivalent N(1) atoms. There is one shorter (2.35 Å) and two longer (2.36 Å) Pb(1)-N(1) bond lengths. N(1) is bonded in a 4-coordinate geometry to one Al(1) and three equivalent Pb(1) atoms.

[CIF] data_Al(PbN)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.337 _cell_length_b 10.335 _cell_length_c 3.616 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.022 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al(PbN)3 _chemical_formula_sum 'Al2 Pb6 N6' _cell_volume 334.467 _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 Al Al0 1 0.667 0.333 0.750 1.0 Al Al1 1 0.333 0.667 0.250 1.0 Pb Pb2 1 0.976 0.634 0.250 1.0 Pb Pb3 1 0.658 0.024 0.250 1.0 Pb Pb4 1 0.366 0.342 0.250 1.0 Pb Pb5 1 0.024 0.366 0.750 1.0 Pb Pb6 1 0.342 0.976 0.750 1.0 Pb Pb7 1 0.634 0.658 0.750 1.0 N N8 1 0.865 0.468 0.750 1.0 N N9 1 0.603 0.134 0.750 1.0 N N10 1 0.531 0.397 0.750 1.0 N N11 1 0.135 0.532 0.250 1.0 N N12 1 0.397 0.866 0.250 1.0 N N13 1 0.469 0.603 0.250 1.0 [/CIF]

MgFeP2O7

C2

monoclinic

MgFeP2O7 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with 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 Fe(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-47°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(1) and two equivalent P(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Fe(1) and one P(1) atom.

MgFeP2O7 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Mg(1)-O(1) bond lengths are 2.51 Å. Both Mg(1)-O(2) bond lengths are 2.07 Å. Both Mg(1)-O(3) bond lengths are 2.15 Å. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Both Fe(1)-O(2) bond lengths are 2.10 Å. Both Fe(1)-O(3) bond lengths are 2.24 Å. Both Fe(1)-O(4) bond lengths are 2.21 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 Fe(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-47°. The P(1)-O(1) bond length is 1.68 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.50 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(1) and two equivalent P(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Fe(1) and one P(1) atom.

[CIF] data_MgFeP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.378 _cell_length_b 5.375 _cell_length_c 4.965 _cell_angle_alpha 84.851 _cell_angle_beta 95.133 _cell_angle_gamma 78.765 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFeP2O7 _chemical_formula_sum 'Mg1 Fe1 P2 O7' _cell_volume 139.360 _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 0.503 0.503 1.000 1.0 Fe Fe1 1 0.109 0.109 1.000 1.0 P P2 1 0.248 0.668 0.564 1.0 P P3 1 0.668 0.248 0.436 1.0 O O4 1 0.546 0.547 0.500 1.0 O O5 1 0.845 0.322 0.221 1.0 O O6 1 0.443 0.182 0.262 1.0 O O7 1 0.322 0.845 0.779 1.0 O O8 1 0.182 0.443 0.738 1.0 O O9 1 0.099 0.781 0.297 1.0 O O10 1 0.781 0.099 0.703 1.0 [/CIF]

CuInTe2

P-4m2

tetragonal

CuInTe2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. Cu(1) is bonded to four equivalent Te(1) atoms to form CuTe4 tetrahedra that share corners with four equivalent Cu(1)Te4 tetrahedra and corners with eight equivalent In(1)Te4 tetrahedra. In(1) is bonded to four equivalent Te(1) atoms to form InTe4 tetrahedra that share corners with four equivalent In(1)Te4 tetrahedra and corners with eight equivalent Cu(1)Te4 tetrahedra. Te(1) is bonded to two equivalent Cu(1) and two equivalent In(1) atoms to form corner-sharing TeIn2Cu2 tetrahedra.

CuInTe2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. Cu(1) is bonded to four equivalent Te(1) atoms to form CuTe4 tetrahedra that share corners with four equivalent Cu(1)Te4 tetrahedra and corners with eight equivalent In(1)Te4 tetrahedra. All Cu(1)-Te(1) bond lengths are 2.59 Å. In(1) is bonded to four equivalent Te(1) atoms to form InTe4 tetrahedra that share corners with four equivalent In(1)Te4 tetrahedra and corners with eight equivalent Cu(1)Te4 tetrahedra. All In(1)-Te(1) bond lengths are 2.82 Å. Te(1) is bonded to two equivalent Cu(1) and two equivalent In(1) atoms to form corner-sharing TeIn2Cu2 tetrahedra.

[CIF] data_InCuTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.422 _cell_length_b 4.422 _cell_length_c 6.210 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCuTe2 _chemical_formula_sum 'In1 Cu1 Te2' _cell_volume 121.403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.500 0.500 0.500 1.0 Cu Cu1 1 0.000 0.000 0.000 1.0 Te Te2 1 0.000 0.500 0.217 1.0 Te Te3 1 0.500 0.000 0.783 1.0 [/CIF]

Pr3(OsAl3)4

P6_3/mmc

hexagonal

Pr3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. Pr(1) is bonded in a 15-coordinate geometry to four equivalent Os(1), one Al(4), two equivalent Al(1), two equivalent Al(3), and six equivalent Al(2) atoms. There are two inequivalent Os sites. In the first Os site, Os(2) is bonded in a body-centered cubic geometry to two equivalent Al(4) and six equivalent Al(2) atoms. In the second Os site, Os(1) is bonded in a 8-coordinate geometry to four equivalent Pr(1), two equivalent Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted trigonal planar geometry to three equivalent Pr(1) and three equivalent Os(1) atoms. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to three equivalent Pr(1), one Os(2), and two equivalent Os(1) atoms. In the third Al site, Al(3) is bonded in a 2-coordinate geometry to two equivalent Pr(1) and two equivalent Os(1) atoms. In the fourth Al site, Al(4) is bonded to three equivalent Pr(1) and two equivalent Os(2) atoms to form distorted corner-sharing AlPr3Os2 trigonal bipyramids.

Pr3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. Pr(1) is bonded in a 15-coordinate geometry to four equivalent Os(1), one Al(4), two equivalent Al(1), two equivalent Al(3), and six equivalent Al(2) atoms. All Pr(1)-Os(1) bond lengths are 3.40 Å. The Pr(1)-Al(4) bond length is 2.96 Å. Both Pr(1)-Al(1) bond lengths are 3.21 Å. Both Pr(1)-Al(3) bond lengths are 3.08 Å. There are two shorter (3.16 Å) and four longer (3.25 Å) Pr(1)-Al(2) bond lengths. There are two inequivalent Os sites. In the first Os site, Os(2) is bonded in a body-centered cubic geometry to two equivalent Al(4) and six equivalent Al(2) atoms. Both Os(2)-Al(4) bond lengths are 2.42 Å. All Os(2)-Al(2) bond lengths are 2.61 Å. In the second Os site, Os(1) is bonded in a 8-coordinate geometry to four equivalent Pr(1), two equivalent Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. Both Os(1)-Al(1) bond lengths are 2.56 Å. Both Os(1)-Al(3) bond lengths are 2.61 Å. All Os(1)-Al(2) bond lengths are 2.68 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted trigonal planar geometry to three equivalent Pr(1) and three equivalent Os(1) atoms. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to three equivalent Pr(1), one Os(2), and two equivalent Os(1) atoms. In the third Al site, Al(3) is bonded in a 2-coordinate geometry to two equivalent Pr(1) and two equivalent Os(1) atoms. In the fourth Al site, Al(4) is bonded to three equivalent Pr(1) and two equivalent Os(2) atoms to form distorted corner-sharing AlPr3Os2 trigonal bipyramids.

[CIF] data_Pr3(Al3Os)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.879 _cell_length_b 8.879 _cell_length_c 9.686 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3(Al3Os)4 _chemical_formula_sum 'Pr6 Al24 Os8' _cell_volume 661.368 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.193 0.386 0.250 1.0 Pr Pr1 1 0.807 0.614 0.750 1.0 Pr Pr2 1 0.614 0.807 0.250 1.0 Pr Pr3 1 0.386 0.193 0.750 1.0 Pr Pr4 1 0.193 0.807 0.250 1.0 Pr Pr5 1 0.807 0.193 0.750 1.0 Al Al6 1 0.333 0.667 0.005 1.0 Al Al7 1 0.667 0.333 0.995 1.0 Al Al8 1 0.667 0.333 0.505 1.0 Al Al9 1 0.333 0.667 0.495 1.0 Al Al10 1 0.163 0.327 0.573 1.0 Al Al11 1 0.837 0.673 0.427 1.0 Al Al12 1 0.673 0.837 0.573 1.0 Al Al13 1 0.837 0.673 0.073 1.0 Al Al14 1 0.327 0.163 0.427 1.0 Al Al15 1 0.163 0.327 0.927 1.0 Al Al16 1 0.163 0.837 0.573 1.0 Al Al17 1 0.327 0.163 0.073 1.0 Al Al18 1 0.837 0.163 0.427 1.0 Al Al19 1 0.673 0.837 0.927 1.0 Al Al20 1 0.837 0.163 0.073 1.0 Al Al21 1 0.163 0.837 0.927 1.0 Al Al22 1 0.563 0.126 0.250 1.0 Al Al23 1 0.437 0.874 0.750 1.0 Al Al24 1 0.874 0.437 0.250 1.0 Al Al25 1 0.126 0.563 0.750 1.0 Al Al26 1 0.563 0.437 0.250 1.0 Al Al27 1 0.437 0.563 0.750 1.0 Al Al28 1 0.000 0.000 0.250 1.0 Al Al29 1 1.000 1.000 0.750 1.0 Os Os30 1 0.500 1.000 0.000 1.0 Os Os31 1 0.000 0.500 0.000 1.0 Os Os32 1 0.500 1.000 0.500 1.0 Os Os33 1 0.500 0.500 0.000 1.0 Os Os34 1 0.000 0.500 0.500 1.0 Os Os35 1 0.500 0.500 0.500 1.0 Os Os36 1 0.000 0.000 1.000 1.0 Os Os37 1 0.000 1.000 0.500 1.0 [/CIF]

CeOsRuSi2

I-4m2

tetragonal

CeOsRuSi2 crystallizes in the tetragonal I-4m2 space group. Ce(1) is bonded in a 16-coordinate geometry to four equivalent Os(1), four equivalent Ru(1), and eight equivalent Si(1) atoms. Os(1) is bonded in a 4-coordinate geometry to four equivalent Ce(1) and four equivalent Si(1) atoms. Ru(1) is bonded in a 4-coordinate geometry to four equivalent Ce(1) and four equivalent Si(1) atoms. Si(1) is bonded in a 4-coordinate geometry to four equivalent Ce(1), two equivalent Os(1), and two equivalent Ru(1) atoms.

CeOsRuSi2 crystallizes in the tetragonal I-4m2 space group. Ce(1) is bonded in a 16-coordinate geometry to four equivalent Os(1), four equivalent Ru(1), and eight equivalent Si(1) atoms. All Ce(1)-Os(1) bond lengths are 3.22 Å. All Ce(1)-Ru(1) bond lengths are 3.22 Å. All Ce(1)-Si(1) bond lengths are 3.24 Å. Os(1) is bonded in a 4-coordinate geometry to four equivalent Ce(1) and four equivalent Si(1) atoms. All Os(1)-Si(1) bond lengths are 2.40 Å. Ru(1) is bonded in a 4-coordinate geometry to four equivalent Ce(1) and four equivalent Si(1) atoms. All Ru(1)-Si(1) bond lengths are 2.40 Å. Si(1) is bonded in a 4-coordinate geometry to four equivalent Ce(1), two equivalent Os(1), and two equivalent Ru(1) atoms.

[CIF] data_CeSi2OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.719 _cell_length_b 5.719 _cell_length_c 5.719 _cell_angle_alpha 136.833 _cell_angle_beta 136.833 _cell_angle_gamma 62.694 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSi2OsRu _chemical_formula_sum 'Ce1 Si2 Os1 Ru1' _cell_volume 86.449 _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 Ce Ce0 1 0.000 0.000 0.000 1.0 Si Si1 1 0.632 0.632 0.000 1.0 Si Si2 1 0.368 0.368 0.000 1.0 Os Os3 1 0.250 0.750 0.500 1.0 Ru Ru4 1 0.750 0.250 0.500 1.0 [/CIF]

BaCa(FeO3)4

P4/mmm

tetragonal

BaCa(FeO3)4 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Ca(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one Ba(1), one Ca(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent Fe(1) atoms.

BaCa(FeO3)4 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. All Ba(1)-O(3) bond lengths are 2.73 Å. All Ba(1)-O(1) bond lengths are 2.83 Å. Ca(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. All Ca(1)-O(2) bond lengths are 2.73 Å. All Ca(1)-O(1) bond lengths are 2.63 Å. Fe(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. The Fe(1)-O(2) bond length is 1.91 Å. The Fe(1)-O(3) bond length is 1.95 Å. All Fe(1)-O(1) bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one Ba(1), one Ca(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent Fe(1) atoms.

[CIF] data_BaCa(FeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.465 _cell_length_b 5.465 _cell_length_c 7.723 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCa(FeO3)4 _chemical_formula_sum 'Ba1 Ca1 Fe4 O12' _cell_volume 230.688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.500 0.500 0.000 1.0 Ca Ca1 1 0.000 0.000 0.500 1.0 Fe Fe2 1 0.000 0.500 0.747 1.0 Fe Fe3 1 0.000 0.500 0.253 1.0 Fe Fe4 1 0.500 0.000 0.253 1.0 Fe Fe5 1 0.500 0.000 0.747 1.0 O O6 1 0.243 0.243 0.261 1.0 O O7 1 0.243 0.243 0.739 1.0 O O8 1 0.757 0.757 0.739 1.0 O O9 1 0.757 0.757 0.261 1.0 O O10 1 0.757 0.243 0.739 1.0 O O11 1 0.757 0.243 0.261 1.0 O O12 1 0.243 0.757 0.739 1.0 O O13 1 0.243 0.757 0.261 1.0 O O14 1 0.000 0.500 0.500 1.0 O O15 1 0.000 0.500 0.000 1.0 O O16 1 0.500 0.000 0.500 1.0 O O17 1 0.500 0.000 0.000 1.0 [/CIF]

Rb2HgAlBr6

Fm-3m

cubic

Rb2HgAlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Br(1) atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, faces with four equivalent Hg(1)Br6 octahedra, and faces with four equivalent Al(1)Br6 octahedra. Hg(1) is bonded to six equivalent Br(1) atoms to form HgBr6 octahedra that share corners with six equivalent Al(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent Br(1) atoms to form AlBr6 octahedra that share corners with six equivalent Hg(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to four equivalent Rb(1), one Hg(1), and one Al(1) atom to form a mixture of distorted face, corner, and edge-sharing BrRb4AlHg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Rb2HgAlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Br(1) atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, faces with four equivalent Hg(1)Br6 octahedra, and faces with four equivalent Al(1)Br6 octahedra. All Rb(1)-Br(1) bond lengths are 3.93 Å. Hg(1) is bonded to six equivalent Br(1) atoms to form HgBr6 octahedra that share corners with six equivalent Al(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Hg(1)-Br(1) bond lengths are 3.00 Å. Al(1) is bonded to six equivalent Br(1) atoms to form AlBr6 octahedra that share corners with six equivalent Hg(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Al(1)-Br(1) bond lengths are 2.55 Å. Br(1) is bonded to four equivalent Rb(1), one Hg(1), and one Al(1) atom to form a mixture of distorted face, corner, and edge-sharing BrRb4AlHg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Rb2AlHgBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.852 _cell_length_b 7.852 _cell_length_c 7.852 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2AlHgBr6 _chemical_formula_sum 'Rb2 Al1 Hg1 Br6' _cell_volume 342.334 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.750 0.750 0.750 1.0 Rb Rb1 1 0.250 0.250 0.250 1.0 Al Al2 1 0.000 0.000 0.000 1.0 Hg Hg3 1 0.500 0.500 0.500 1.0 Br Br4 1 0.770 0.230 0.230 1.0 Br Br5 1 0.230 0.230 0.770 1.0 Br Br6 1 0.230 0.770 0.770 1.0 Br Br7 1 0.230 0.770 0.230 1.0 Br Br8 1 0.770 0.230 0.770 1.0 Br Br9 1 0.770 0.770 0.230 1.0 [/CIF]

Zn2Te3O8

C2/c

monoclinic

Zn2Te3O8 is Antimony trioxide-derived structured and crystallizes in the monoclinic C2/c space group. Zn(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Zn(1) and two equivalent Te(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Zn(1) and one Te(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zn(1), one Te(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one Te(1) atom.

Zn2Te3O8 is Antimony trioxide-derived structured and crystallizes in the monoclinic C2/c space group. Zn(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The Zn(1)-O(3) bond length is 2.18 Å. The Zn(1)-O(4) bond length is 2.00 Å. There is one shorter (2.09 Å) and one longer (2.59 Å) Zn(1)-O(1) bond length. There is one shorter (2.02 Å) and one longer (2.03 Å) Zn(1)-O(2) bond length. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Te(1)-O(3) bond lengths are 2.09 Å. Both Te(1)-O(4) bond lengths are 1.88 Å. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. The Te(2)-O(2) bond length is 1.89 Å. The Te(2)-O(3) bond length is 1.95 Å. There is one shorter (1.92 Å) and one longer (2.28 Å) Te(2)-O(1) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Zn(1) and two equivalent Te(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Zn(1) and one Te(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zn(1), one Te(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one Te(1) atom.

[CIF] data_Zn2Te3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.830 _cell_length_b 6.830 _cell_length_c 11.797 _cell_angle_alpha 81.131 _cell_angle_beta 81.131 _cell_angle_gamma 44.676 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2Te3O8 _chemical_formula_sum 'Zn4 Te6 O16' _cell_volume 381.536 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.448 0.008 0.157 1.0 Zn Zn1 1 0.992 0.552 0.343 1.0 Zn Zn2 1 0.552 0.992 0.843 1.0 Zn Zn3 1 0.008 0.448 0.657 1.0 Te Te4 1 0.137 0.863 0.750 1.0 Te Te5 1 0.863 0.137 0.250 1.0 Te Te6 1 0.340 0.932 0.447 1.0 Te Te7 1 0.068 0.660 0.053 1.0 Te Te8 1 0.660 0.068 0.553 1.0 Te Te9 1 0.932 0.340 0.947 1.0 O O10 1 0.245 0.285 0.962 1.0 O O11 1 0.715 0.755 0.538 1.0 O O12 1 0.755 0.715 0.038 1.0 O O13 1 0.285 0.245 0.462 1.0 O O14 1 0.808 0.583 0.814 1.0 O O15 1 0.417 0.192 0.686 1.0 O O16 1 0.192 0.417 0.186 1.0 O O17 1 0.583 0.808 0.314 1.0 O O18 1 0.218 0.009 0.859 1.0 O O19 1 0.991 0.782 0.641 1.0 O O20 1 0.169 0.994 0.145 1.0 O O21 1 0.006 0.831 0.355 1.0 O O22 1 0.831 0.006 0.855 1.0 O O23 1 0.994 0.169 0.645 1.0 O O24 1 0.009 0.218 0.359 1.0 O O25 1 0.782 0.991 0.141 1.0 [/CIF]

MgCuZn

Imma

orthorhombic

MgCuZn crystallizes in the orthorhombic Imma space group. Mg(1) is bonded in a 16-coordinate geometry to four equivalent Mg(1), six equivalent Cu(1), and six equivalent Zn(1) atoms. Cu(1) is bonded to six equivalent Mg(1), two equivalent Cu(1), and four equivalent Zn(1) atoms to form CuMg6Zn4Cu2 cuboctahedra that share corners with eight equivalent Zn(1)Mg6Zn2Cu4 cuboctahedra, corners with ten equivalent Cu(1)Mg6Zn4Cu2 cuboctahedra, edges with six equivalent Cu(1)Mg6Zn4Cu2 cuboctahedra, faces with six equivalent Cu(1)Mg6Zn4Cu2 cuboctahedra, and faces with twelve equivalent Zn(1)Mg6Zn2Cu4 cuboctahedra. Zn(1) is bonded to six equivalent Mg(1), four equivalent Cu(1), and two equivalent Zn(1) atoms to form ZnMg6Zn2Cu4 cuboctahedra that share corners with eight equivalent Cu(1)Mg6Zn4Cu2 cuboctahedra, corners with ten equivalent Zn(1)Mg6Zn2Cu4 cuboctahedra, edges with six equivalent Zn(1)Mg6Zn2Cu4 cuboctahedra, faces with six equivalent Zn(1)Mg6Zn2Cu4 cuboctahedra, and faces with twelve equivalent Cu(1)Mg6Zn4Cu2 cuboctahedra.

MgCuZn crystallizes in the orthorhombic Imma space group. Mg(1) is bonded in a 16-coordinate geometry to four equivalent Mg(1), six equivalent Cu(1), and six equivalent Zn(1) atoms. There are two shorter (3.04 Å) and two longer (3.10 Å) Mg(1)-Mg(1) bond lengths. There are two shorter (2.92 Å) and four longer (2.94 Å) Mg(1)-Cu(1) bond lengths. There are two shorter (2.94 Å) and four longer (2.95 Å) Mg(1)-Zn(1) bond lengths. Cu(1) is bonded to six equivalent Mg(1), two equivalent Cu(1), and four equivalent Zn(1) atoms to form CuMg6Zn4Cu2 cuboctahedra that share corners with eight equivalent Zn(1)Mg6Zn2Cu4 cuboctahedra, corners with ten equivalent Cu(1)Mg6Zn4Cu2 cuboctahedra, edges with six equivalent Cu(1)Mg6Zn4Cu2 cuboctahedra, faces with six equivalent Cu(1)Mg6Zn4Cu2 cuboctahedra, and faces with twelve equivalent Zn(1)Mg6Zn2Cu4 cuboctahedra. Both Cu(1)-Cu(1) bond lengths are 2.53 Å. All Cu(1)-Zn(1) bond lengths are 2.50 Å. Zn(1) is bonded to six equivalent Mg(1), four equivalent Cu(1), and two equivalent Zn(1) atoms to form ZnMg6Zn2Cu4 cuboctahedra that share corners with eight equivalent Cu(1)Mg6Zn4Cu2 cuboctahedra, corners with ten equivalent Zn(1)Mg6Zn2Cu4 cuboctahedra, edges with six equivalent Zn(1)Mg6Zn2Cu4 cuboctahedra, faces with six equivalent Zn(1)Mg6Zn2Cu4 cuboctahedra, and faces with twelve equivalent Cu(1)Mg6Zn4Cu2 cuboctahedra. Both Zn(1)-Zn(1) bond lengths are 2.50 Å.

[CIF] data_MgZnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.009 _cell_length_b 5.009 _cell_length_c 5.009 _cell_angle_alpha 120.178 _cell_angle_beta 119.371 _cell_angle_gamma 90.392 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnCu _chemical_formula_sum 'Mg2 Zn2 Cu2' _cell_volume 89.137 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.123 0.873 0.250 1.0 Mg Mg1 1 0.877 0.127 0.750 1.0 Zn Zn2 1 0.500 0.500 0.500 1.0 Zn Zn3 1 0.500 0.000 0.000 1.0 Cu Cu4 1 0.500 0.500 0.000 1.0 Cu Cu5 1 0.000 0.500 0.500 1.0 [/CIF]

RbCaBr3

Cm

monoclinic

RbCaBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. Rb(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) atoms to form distorted RbBr12 cuboctahedra that share corners with twelve equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with eight equivalent Ca(1)Br6 octahedra. Ca(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form CaBr6 octahedra that share corners with six equivalent Ca(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-4°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Ca(1) atoms. In the second Br site, Br(2) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Ca(1) atoms.

RbCaBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. Rb(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) atoms to form distorted RbBr12 cuboctahedra that share corners with twelve equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with eight equivalent Ca(1)Br6 octahedra. There are a spread of Rb(1)-Br(2) bond distances ranging from 3.98-4.14 Å. There are a spread of Rb(1)-Br(1) bond distances ranging from 4.00-4.12 Å. Ca(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form CaBr6 octahedra that share corners with six equivalent Ca(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-4°. There is one shorter (2.87 Å) and one longer (2.88 Å) Ca(1)-Br(2) bond length. There are two shorter (2.85 Å) and two longer (2.89 Å) Ca(1)-Br(1) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Ca(1) atoms. In the second Br site, Br(2) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Ca(1) atoms.

[CIF] data_RbCaBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.743 _cell_length_b 5.743 _cell_length_c 5.740 _cell_angle_alpha 89.938 _cell_angle_beta 89.938 _cell_angle_gamma 90.026 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCaBr3 _chemical_formula_sum 'Rb1 Ca1 Br3' _cell_volume 189.335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.002 0.002 0.998 1.0 Ca Ca1 1 0.505 0.505 0.483 1.0 Br Br2 1 0.504 0.002 0.486 1.0 Br Br3 1 0.492 0.492 0.984 1.0 Br Br4 1 0.002 0.504 0.486 1.0 [/CIF]

HfPt2In

P4/mmm

tetragonal

HfPt2In is alpha iridium vanadium-derived structured and crystallizes in the tetragonal P4/mmm space group. Hf(1) is bonded in a body-centered cubic geometry to eight equivalent Pt(1) atoms. Pt(1) is bonded in a distorted body-centered cubic geometry to four equivalent Hf(1) and four equivalent In(1) atoms. In(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Pt(1) atoms.

HfPt2In is alpha iridium vanadium-derived structured and crystallizes in the tetragonal P4/mmm space group. Hf(1) is bonded in a body-centered cubic geometry to eight equivalent Pt(1) atoms. All Hf(1)-Pt(1) bond lengths are 2.81 Å. Pt(1) is bonded in a distorted body-centered cubic geometry to four equivalent Hf(1) and four equivalent In(1) atoms. All Pt(1)-In(1) bond lengths are 3.00 Å. In(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Pt(1) atoms.

[CIF] data_HfInPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.370 _cell_length_b 3.370 _cell_length_c 6.601 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfInPt2 _chemical_formula_sum 'Hf1 In1 Pt2' _cell_volume 74.981 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.000 0.000 0.000 1.0 In In1 1 0.000 0.000 0.500 1.0 Pt Pt2 1 0.500 0.500 0.225 1.0 Pt Pt3 1 0.500 0.500 0.775 1.0 [/CIF]

Li3VO4

Pnma

orthorhombic

Li3VO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of distorted edge and corner-sharing OLi3V trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form corner-sharing OLi3V tetrahedra. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of edge and corner-sharing OLi3V tetrahedra.

Li3VO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 tetrahedra. The Li(1)-O(1) bond length is 1.95 Å. The Li(1)-O(2) bond length is 1.94 Å. There is one shorter (1.93 Å) and one longer (1.99 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. The Li(2)-O(1) bond length is 2.01 Å. The Li(2)-O(2) bond length is 1.93 Å. Both Li(2)-O(3) bond lengths are 1.96 Å. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. The V(1)-O(1) bond length is 1.72 Å. The V(1)-O(2) bond length is 1.73 Å. Both V(1)-O(3) bond lengths are 1.72 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of distorted edge and corner-sharing OLi3V trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form corner-sharing OLi3V tetrahedra. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of edge and corner-sharing OLi3V tetrahedra.

[CIF] data_Li3VO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.048 _cell_length_b 6.288 _cell_length_c 10.802 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3VO4 _chemical_formula_sum 'Li12 V4 O16' _cell_volume 342.875 _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 0.187 0.996 0.668 1.0 Li Li1 1 0.813 0.496 0.332 1.0 Li Li2 1 0.313 0.996 0.168 1.0 Li Li3 1 0.813 0.004 0.332 1.0 Li Li4 1 0.310 0.750 0.922 1.0 Li Li5 1 0.190 0.750 0.422 1.0 Li Li6 1 0.687 0.004 0.832 1.0 Li Li7 1 0.810 0.250 0.578 1.0 Li Li8 1 0.687 0.496 0.832 1.0 Li Li9 1 0.187 0.504 0.668 1.0 Li Li10 1 0.313 0.504 0.168 1.0 Li Li11 1 0.690 0.250 0.078 1.0 V V12 1 0.182 0.250 0.915 1.0 V V13 1 0.818 0.750 0.085 1.0 V V14 1 0.682 0.750 0.585 1.0 V V15 1 0.318 0.250 0.415 1.0 O O16 1 0.707 0.750 0.935 1.0 O O17 1 0.340 0.750 0.587 1.0 O O18 1 0.206 0.474 0.339 1.0 O O19 1 0.206 0.026 0.339 1.0 O O20 1 0.207 0.250 0.565 1.0 O O21 1 0.706 0.526 0.161 1.0 O O22 1 0.794 0.974 0.661 1.0 O O23 1 0.706 0.974 0.161 1.0 O O24 1 0.293 0.250 0.065 1.0 O O25 1 0.793 0.750 0.435 1.0 O O26 1 0.294 0.026 0.839 1.0 O O27 1 0.794 0.526 0.661 1.0 O O28 1 0.660 0.250 0.413 1.0 O O29 1 0.160 0.750 0.087 1.0 O O30 1 0.840 0.250 0.913 1.0 O O31 1 0.294 0.474 0.839 1.0 [/CIF]

Ca2Ta2CoO8

P1

triclinic

Ca2Ta2CoO8 crystallizes in the triclinic P1 space group. There are eight inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(17), one O(20), one O(21), one O(23), one O(28), one O(29), one O(31), and one O(5) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(18), one O(19), one O(22), one O(24), one O(27), one O(30), one O(32), and one O(6) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(17), one O(20), one O(21), one O(23), one O(25), one O(29), one O(31), and one O(7) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(18), one O(19), one O(22), one O(24), one O(26), one O(30), one O(32), and one O(8) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(1), one O(17), one O(19), one O(22), one O(23), one O(25), one O(27), and one O(32) atom. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(18), one O(2), one O(20), one O(21), one O(24), one O(26), one O(28), and one O(31) atom. In the seventh Ca site, Ca(7) is bonded in a 8-coordinate geometry to one O(17), one O(19), one O(22), one O(23), one O(25), one O(27), one O(29), and one O(3) atom. In the eighth Ca site, Ca(8) is bonded in a 8-coordinate geometry to one O(18), one O(20), one O(21), one O(24), one O(26), one O(28), one O(30), and one O(4) atom. There are eight inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(17), one O(2), one O(21), one O(31), one O(7), and one O(9) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Ta(7)O6 octahedra, and an edgeedge with one Ta(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the second Ta site, Ta(2) is bonded to one O(1), one O(10), one O(18), one O(22), one O(32), and one O(8) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Ta(7)O6 octahedra, and an edgeedge with one Ta(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the third Ta site, Ta(3) is bonded to one O(11), one O(20), one O(23), one O(29), one O(3), and one O(5) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Ta(5)O6 octahedra, and an edgeedge with one Ta(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fourth Ta site, Ta(4) is bonded to one O(12), one O(19), one O(24), one O(30), one O(4), and one O(6) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Ta(5)O6 octahedra, and an edgeedge with one Ta(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the fifth Ta site, Ta(5) is bonded to one O(13), one O(19), one O(23), one O(27), one O(3), and one O(6) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Ta(3)O6 octahedra, and an edgeedge with one Ta(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the sixth Ta site, Ta(6) is bonded to one O(14), one O(20), one O(24), one O(28), one O(4), and one O(5) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Ta(3)O6 octahedra, and an edgeedge with one Ta(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the seventh Ta site, Ta(7) is bonded to one O(1), one O(15), one O(17), one O(22), one O(25), and one O(7) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Ta(1)O6 octahedra, and an edgeedge with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the eighth Ta site, Ta(8) is bonded to one O(16), one O(18), one O(2), one O(21), one O(26), and one O(8) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Ta(1)O6 octahedra, and an edgeedge with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(14), one O(16), one O(6), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Ta(5)O6 octahedra, a cornercorner with one Ta(6)O6 octahedra, a cornercorner with one Ta(7)O6 octahedra, a cornercorner with one Ta(8)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and an edgeedge with one Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the second Co site, Co(2) is bonded to one O(10), one O(12), one O(13), one O(16), one O(2), and one O(3) atom to form CoO6 octahedra that share a cornercorner with one Ta(1)O6 octahedra, a cornercorner with one Ta(2)O6 octahedra, a cornercorner with one Ta(3)O6 octahedra, a cornercorner with one Ta(4)O6 octahedra, corners with two equivalent Ta(5)O6 octahedra, corners with two equivalent Ta(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the third Co site, Co(3) is bonded to one O(10), one O(11), one O(13), one O(15), one O(5), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Ta(5)O6 octahedra, a cornercorner with one Ta(6)O6 octahedra, a cornercorner with one Ta(7)O6 octahedra, a cornercorner with one Ta(8)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and an edgeedge with one Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the fourth Co site, Co(4) is bonded to one O(1), one O(11), one O(14), one O(15), one O(4), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Ta(1)O6 octahedra, a cornercorner with one Ta(2)O6 octahedra, a cornercorner with one Ta(3)O6 octahedra, a cornercorner with one Ta(4)O6 octahedra, corners with two equivalent Ta(6)O6 octahedra, corners with two equivalent Ta(7)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(5), one Ta(2), one Ta(7), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(6), one Ta(1), one Ta(8), and one Co(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(7), one Ta(3), one Ta(5), and one Co(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(8), one Ta(4), one Ta(6), and one Co(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ta(3), one Ta(6), and one Co(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ta(4), one Ta(5), and one Co(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ta(1), one Ta(7), and one Co(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(4), one Ta(2), one Ta(8), and one Co(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ta(1), one Co(1), and one Co(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ta(2), one Co(2), and one Co(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ta(3), one Co(3), and one Co(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ta(4), one Co(1), and one Co(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ta(5), one Co(2), and one Co(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ta(6), one Co(1), and one Co(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ta(7), one Co(3), and one Co(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ta(8), one Co(1), and one Co(2) atom. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ca(7), one Ta(1), and one Ta(7) atom. In the eighteenth O site, O(18) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(4), one Ca(6), one Ca(8), one Ta(2), and one Ta(8) atom. In the nineteenth O site, O(19) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(4), one Ca(5), one Ca(7), one Ta(4), and one Ta(5) atom. In the twentieth O site, O(20) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(6), one Ca(8), one Ta(3), and one Ta(6) atom. In the twenty-first O site, O(21) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(6), one Ca(8), one Ta(1), and one Ta(8) atom. In the twenty-second O site, O(22) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(4), one Ca(5), one Ca(7), one Ta(2), and one Ta(7) atom. In the twenty-third O site, O(23) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ca(7), one Ta(3), and one Ta(5) atom. In the twenty-fourth O site, O(24) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(4), one Ca(6), one Ca(8), one Ta(4), and one Ta(6) atom. In the twenty-fifth O site, O(25) is bonded to one Ca(3), one Ca(5), one Ca(7), and one Ta(7) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the twenty-sixth O site, O(26) is bonded to one Ca(4), one Ca(6), one Ca(8), and one Ta(8) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the twenty-seventh O site, O(27) is bonded to one Ca(2), one Ca(5), one Ca(7), and one Ta(5) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the twenty-eighth O site, O(28) is bonded to one Ca(1), one Ca(6), one Ca(8), and one Ta(6) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the twenty-ninth O site, O(29) is bonded to one Ca(1), one Ca(3), one Ca(7), and one Ta(3) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the thirtieth O site, O(30) is bonded to one Ca(2), one Ca(4), one Ca(8), and one Ta(4) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the thirty-first O site, O(31) is bonded to one Ca(1), one Ca(3), one Ca(6), and one Ta(1) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the thirty-second O site, O(32) is bonded to one Ca(2), one Ca(4), one Ca(5), and one Ta(2) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids.

Ca2Ta2CoO8 crystallizes in the triclinic P1 space group. There are eight inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(17), one O(20), one O(21), one O(23), one O(28), one O(29), one O(31), and one O(5) atom. The Ca(1)-O(17) bond length is 2.61 Å. The Ca(1)-O(20) bond length is 2.81 Å. The Ca(1)-O(21) bond length is 2.94 Å. The Ca(1)-O(23) bond length is 2.23 Å. The Ca(1)-O(28) bond length is 2.23 Å. The Ca(1)-O(29) bond length is 2.22 Å. The Ca(1)-O(31) bond length is 2.36 Å. The Ca(1)-O(5) bond length is 3.00 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(18), one O(19), one O(22), one O(24), one O(27), one O(30), one O(32), and one O(6) atom. The Ca(2)-O(18) bond length is 2.63 Å. The Ca(2)-O(19) bond length is 2.81 Å. The Ca(2)-O(22) bond length is 2.94 Å. The Ca(2)-O(24) bond length is 2.23 Å. The Ca(2)-O(27) bond length is 2.23 Å. The Ca(2)-O(30) bond length is 2.22 Å. The Ca(2)-O(32) bond length is 2.36 Å. The Ca(2)-O(6) bond length is 2.97 Å. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(17), one O(20), one O(21), one O(23), one O(25), one O(29), one O(31), and one O(7) atom. The Ca(3)-O(17) bond length is 2.81 Å. The Ca(3)-O(20) bond length is 2.62 Å. The Ca(3)-O(21) bond length is 2.23 Å. The Ca(3)-O(23) bond length is 2.95 Å. The Ca(3)-O(25) bond length is 2.23 Å. The Ca(3)-O(29) bond length is 2.36 Å. The Ca(3)-O(31) bond length is 2.22 Å. The Ca(3)-O(7) bond length is 2.99 Å. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(18), one O(19), one O(22), one O(24), one O(26), one O(30), one O(32), and one O(8) atom. The Ca(4)-O(18) bond length is 2.81 Å. The Ca(4)-O(19) bond length is 2.64 Å. The Ca(4)-O(22) bond length is 2.23 Å. The Ca(4)-O(24) bond length is 2.96 Å. The Ca(4)-O(26) bond length is 2.23 Å. The Ca(4)-O(30) bond length is 2.36 Å. The Ca(4)-O(32) bond length is 2.22 Å. The Ca(4)-O(8) bond length is 2.97 Å. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(1), one O(17), one O(19), one O(22), one O(23), one O(25), one O(27), and one O(32) atom. The Ca(5)-O(1) bond length is 2.98 Å. The Ca(5)-O(17) bond length is 2.23 Å. The Ca(5)-O(19) bond length is 2.94 Å. The Ca(5)-O(22) bond length is 2.80 Å. The Ca(5)-O(23) bond length is 2.62 Å. The Ca(5)-O(25) bond length is 2.22 Å. The Ca(5)-O(27) bond length is 2.36 Å. The Ca(5)-O(32) bond length is 2.23 Å. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(18), one O(2), one O(20), one O(21), one O(24), one O(26), one O(28), and one O(31) atom. The Ca(6)-O(18) bond length is 2.23 Å. The Ca(6)-O(2) bond length is 3.02 Å. The Ca(6)-O(20) bond length is 2.92 Å. The Ca(6)-O(21) bond length is 2.81 Å. The Ca(6)-O(24) bond length is 2.60 Å. The Ca(6)-O(26) bond length is 2.22 Å. The Ca(6)-O(28) bond length is 2.36 Å. The Ca(6)-O(31) bond length is 2.23 Å. In the seventh Ca site, Ca(7) is bonded in a 8-coordinate geometry to one O(17), one O(19), one O(22), one O(23), one O(25), one O(27), one O(29), and one O(3) atom. The Ca(7)-O(17) bond length is 2.93 Å. The Ca(7)-O(19) bond length is 2.23 Å. The Ca(7)-O(22) bond length is 2.60 Å. The Ca(7)-O(23) bond length is 2.82 Å. The Ca(7)-O(25) bond length is 2.36 Å. The Ca(7)-O(27) bond length is 2.22 Å. The Ca(7)-O(29) bond length is 2.23 Å. The Ca(7)-O(3) bond length is 3.02 Å. In the eighth Ca site, Ca(8) is bonded in a 8-coordinate geometry to one O(18), one O(20), one O(21), one O(24), one O(26), one O(28), one O(30), and one O(4) atom. The Ca(8)-O(18) bond length is 2.94 Å. The Ca(8)-O(20) bond length is 2.23 Å. The Ca(8)-O(21) bond length is 2.62 Å. The Ca(8)-O(24) bond length is 2.81 Å. The Ca(8)-O(26) bond length is 2.36 Å. The Ca(8)-O(28) bond length is 2.22 Å. The Ca(8)-O(30) bond length is 2.23 Å. The Ca(8)-O(4) bond length is 3.00 Å. There are eight inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(17), one O(2), one O(21), one O(31), one O(7), and one O(9) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Ta(7)O6 octahedra, and an edgeedge with one Ta(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Ta(1)-O(17) bond length is 2.03 Å. The Ta(1)-O(2) bond length is 2.02 Å. The Ta(1)-O(21) bond length is 2.28 Å. The Ta(1)-O(31) bond length is 1.93 Å. The Ta(1)-O(7) bond length is 2.11 Å. The Ta(1)-O(9) bond length is 1.88 Å. In the second Ta site, Ta(2) is bonded to one O(1), one O(10), one O(18), one O(22), one O(32), and one O(8) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Ta(7)O6 octahedra, and an edgeedge with one Ta(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Ta(2)-O(1) bond length is 2.03 Å. The Ta(2)-O(10) bond length is 1.88 Å. The Ta(2)-O(18) bond length is 2.03 Å. The Ta(2)-O(22) bond length is 2.28 Å. The Ta(2)-O(32) bond length is 1.92 Å. The Ta(2)-O(8) bond length is 2.11 Å. In the third Ta site, Ta(3) is bonded to one O(11), one O(20), one O(23), one O(29), one O(3), and one O(5) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Ta(5)O6 octahedra, and an edgeedge with one Ta(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Ta(3)-O(11) bond length is 1.88 Å. The Ta(3)-O(20) bond length is 2.03 Å. The Ta(3)-O(23) bond length is 2.27 Å. The Ta(3)-O(29) bond length is 1.92 Å. The Ta(3)-O(3) bond length is 2.02 Å. The Ta(3)-O(5) bond length is 2.11 Å. In the fourth Ta site, Ta(4) is bonded to one O(12), one O(19), one O(24), one O(30), one O(4), and one O(6) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Ta(5)O6 octahedra, and an edgeedge with one Ta(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. The Ta(4)-O(12) bond length is 1.88 Å. The Ta(4)-O(19) bond length is 2.03 Å. The Ta(4)-O(24) bond length is 2.28 Å. The Ta(4)-O(30) bond length is 1.93 Å. The Ta(4)-O(4) bond length is 2.02 Å. The Ta(4)-O(6) bond length is 2.11 Å. In the fifth Ta site, Ta(5) is bonded to one O(13), one O(19), one O(23), one O(27), one O(3), and one O(6) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Ta(3)O6 octahedra, and an edgeedge with one Ta(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Ta(5)-O(13) bond length is 1.88 Å. The Ta(5)-O(19) bond length is 2.27 Å. The Ta(5)-O(23) bond length is 2.03 Å. The Ta(5)-O(27) bond length is 1.93 Å. The Ta(5)-O(3) bond length is 2.10 Å. The Ta(5)-O(6) bond length is 2.02 Å. In the sixth Ta site, Ta(6) is bonded to one O(14), one O(20), one O(24), one O(28), one O(4), and one O(5) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Ta(3)O6 octahedra, and an edgeedge with one Ta(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Ta(6)-O(14) bond length is 1.88 Å. The Ta(6)-O(20) bond length is 2.29 Å. The Ta(6)-O(24) bond length is 2.03 Å. The Ta(6)-O(28) bond length is 1.93 Å. The Ta(6)-O(4) bond length is 2.11 Å. The Ta(6)-O(5) bond length is 2.02 Å. In the seventh Ta site, Ta(7) is bonded to one O(1), one O(15), one O(17), one O(22), one O(25), and one O(7) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Ta(1)O6 octahedra, and an edgeedge with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. The Ta(7)-O(1) bond length is 2.11 Å. The Ta(7)-O(15) bond length is 1.88 Å. The Ta(7)-O(17) bond length is 2.28 Å. The Ta(7)-O(22) bond length is 2.04 Å. The Ta(7)-O(25) bond length is 1.93 Å. The Ta(7)-O(7) bond length is 2.02 Å. In the eighth Ta site, Ta(8) is bonded to one O(16), one O(18), one O(2), one O(21), one O(26), and one O(8) atom to form distorted TaO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Ta(1)O6 octahedra, and an edgeedge with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Ta(8)-O(16) bond length is 1.88 Å. The Ta(8)-O(18) bond length is 2.28 Å. The Ta(8)-O(2) bond length is 2.10 Å. The Ta(8)-O(21) bond length is 2.03 Å. The Ta(8)-O(26) bond length is 1.93 Å. The Ta(8)-O(8) bond length is 2.02 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(14), one O(16), one O(6), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Ta(5)O6 octahedra, a cornercorner with one Ta(6)O6 octahedra, a cornercorner with one Ta(7)O6 octahedra, a cornercorner with one Ta(8)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and an edgeedge with one Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Co(1)-O(12) bond length is 2.31 Å. The Co(1)-O(14) bond length is 2.09 Å. The Co(1)-O(16) bond length is 2.07 Å. The Co(1)-O(6) bond length is 2.20 Å. The Co(1)-O(7) bond length is 2.21 Å. The Co(1)-O(9) bond length is 2.31 Å. In the second Co site, Co(2) is bonded to one O(10), one O(12), one O(13), one O(16), one O(2), and one O(3) atom to form CoO6 octahedra that share a cornercorner with one Ta(1)O6 octahedra, a cornercorner with one Ta(2)O6 octahedra, a cornercorner with one Ta(3)O6 octahedra, a cornercorner with one Ta(4)O6 octahedra, corners with two equivalent Ta(5)O6 octahedra, corners with two equivalent Ta(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. The Co(2)-O(10) bond length is 2.08 Å. The Co(2)-O(12) bond length is 2.08 Å. The Co(2)-O(13) bond length is 2.30 Å. The Co(2)-O(16) bond length is 2.31 Å. The Co(2)-O(2) bond length is 2.21 Å. The Co(2)-O(3) bond length is 2.22 Å. In the third Co site, Co(3) is bonded to one O(10), one O(11), one O(13), one O(15), one O(5), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Ta(5)O6 octahedra, a cornercorner with one Ta(6)O6 octahedra, a cornercorner with one Ta(7)O6 octahedra, a cornercorner with one Ta(8)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and an edgeedge with one Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. The Co(3)-O(10) bond length is 2.30 Å. The Co(3)-O(11) bond length is 2.32 Å. The Co(3)-O(13) bond length is 2.07 Å. The Co(3)-O(15) bond length is 2.08 Å. The Co(3)-O(5) bond length is 2.21 Å. The Co(3)-O(8) bond length is 2.21 Å. In the fourth Co site, Co(4) is bonded to one O(1), one O(11), one O(14), one O(15), one O(4), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Ta(1)O6 octahedra, a cornercorner with one Ta(2)O6 octahedra, a cornercorner with one Ta(3)O6 octahedra, a cornercorner with one Ta(4)O6 octahedra, corners with two equivalent Ta(6)O6 octahedra, corners with two equivalent Ta(7)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Co(4)-O(1) bond length is 2.20 Å. The Co(4)-O(11) bond length is 2.07 Å. The Co(4)-O(14) bond length is 2.30 Å. The Co(4)-O(15) bond length is 2.34 Å. The Co(4)-O(4) bond length is 2.21 Å. The Co(4)-O(9) bond length is 2.09 Å. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(5), one Ta(2), one Ta(7), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(6), one Ta(1), one Ta(8), and one Co(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(7), one Ta(3), one Ta(5), and one Co(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(8), one Ta(4), one Ta(6), and one Co(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ta(3), one Ta(6), and one Co(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ta(4), one Ta(5), and one Co(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ta(1), one Ta(7), and one Co(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(4), one Ta(2), one Ta(8), and one Co(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ta(1), one Co(1), and one Co(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ta(2), one Co(2), and one Co(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ta(3), one Co(3), and one Co(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ta(4), one Co(1), and one Co(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ta(5), one Co(2), and one Co(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ta(6), one Co(1), and one Co(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ta(7), one Co(3), and one Co(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ta(8), one Co(1), and one Co(2) atom. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ca(7), one Ta(1), and one Ta(7) atom. In the eighteenth O site, O(18) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(4), one Ca(6), one Ca(8), one Ta(2), and one Ta(8) atom. In the nineteenth O site, O(19) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(4), one Ca(5), one Ca(7), one Ta(4), and one Ta(5) atom. In the twentieth O site, O(20) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(6), one Ca(8), one Ta(3), and one Ta(6) atom. In the twenty-first O site, O(21) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(6), one Ca(8), one Ta(1), and one Ta(8) atom. In the twenty-second O site, O(22) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(4), one Ca(5), one Ca(7), one Ta(2), and one Ta(7) atom. In the twenty-third O site, O(23) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ca(7), one Ta(3), and one Ta(5) atom. In the twenty-fourth O site, O(24) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(4), one Ca(6), one Ca(8), one Ta(4), and one Ta(6) atom. In the twenty-fifth O site, O(25) is bonded to one Ca(3), one Ca(5), one Ca(7), and one Ta(7) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the twenty-sixth O site, O(26) is bonded to one Ca(4), one Ca(6), one Ca(8), and one Ta(8) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the twenty-seventh O site, O(27) is bonded to one Ca(2), one Ca(5), one Ca(7), and one Ta(5) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the twenty-eighth O site, O(28) is bonded to one Ca(1), one Ca(6), one Ca(8), and one Ta(6) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the twenty-ninth O site, O(29) is bonded to one Ca(1), one Ca(3), one Ca(7), and one Ta(3) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the thirtieth O site, O(30) is bonded to one Ca(2), one Ca(4), one Ca(8), and one Ta(4) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the thirty-first O site, O(31) is bonded to one Ca(1), one Ca(3), one Ca(6), and one Ta(1) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the thirty-second O site, O(32) is bonded to one Ca(2), one Ca(4), one Ca(5), and one Ta(2) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids.

[CIF] data_Ca2Ta2CoO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.465 _cell_length_b 6.346 _cell_length_c 10.006 _cell_angle_alpha 108.441 _cell_angle_beta 91.766 _cell_angle_gamma 90.077 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Ta2CoO8 _chemical_formula_sum 'Ca4 Ta4 Co2 O16' _cell_volume 329.014 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.756 0.470 0.585 1.0 Ca Ca1 1 0.740 0.885 0.415 1.0 Ca Ca2 1 0.241 0.529 0.417 1.0 Ca Ca3 1 0.255 0.112 0.584 1.0 Co Co4 1 0.748 0.637 0.001 1.0 Co Co5 1 0.247 0.361 1.000 1.0 O O6 1 0.086 0.196 0.140 1.0 O O7 1 0.412 0.054 0.861 1.0 O O8 1 0.910 0.802 0.860 1.0 O O9 1 0.586 0.943 0.141 1.0 O O10 1 0.581 0.408 0.113 1.0 O O11 1 0.916 0.294 0.887 1.0 O O12 1 0.415 0.590 0.888 1.0 O O13 1 0.079 0.705 0.113 1.0 O O14 1 0.495 0.241 0.362 1.0 O O15 1 0.002 0.878 0.638 1.0 O O16 1 0.995 0.120 0.363 1.0 O O17 1 0.501 0.757 0.639 1.0 O O18 1 0.338 0.836 0.370 1.0 O O19 1 0.158 0.467 0.631 1.0 O O20 1 0.657 0.160 0.630 1.0 O O21 1 0.839 0.531 0.370 1.0 Ta Ta22 1 0.750 0.260 0.223 1.0 Ta Ta23 1 0.746 0.036 0.777 1.0 Ta Ta24 1 0.246 0.738 0.778 1.0 Ta Ta25 1 0.250 0.961 0.223 1.0 [/CIF]

K2SmCPO7

P2_1/m

monoclinic

K2SmCPO7 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Sm(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted SmO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Sm(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Sm(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one K(1), one Sm(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Sm(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent K(1), one Sm(1), and one P(1) atom.

K2SmCPO7 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The K(1)-O(1) bond length is 2.56 Å. The K(1)-O(2) bond length is 2.68 Å. The K(1)-O(3) bond length is 2.67 Å. The K(1)-O(4) bond length is 3.14 Å. The K(1)-O(5) bond length is 2.90 Å. The K(1)-O(6) bond length is 3.05 Å. Sm(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted SmO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Sm(1)-O(2) bond length is 2.44 Å. The Sm(1)-O(3) bond length is 2.34 Å. The Sm(1)-O(5) bond length is 2.31 Å. The Sm(1)-O(6) bond length is 2.31 Å. Both Sm(1)-O(4) bond lengths are 2.36 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.32 Å. The C(1)-O(3) bond length is 1.33 Å. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. The P(1)-O(5) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.57 Å. Both P(1)-O(4) bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Sm(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Sm(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one K(1), one Sm(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Sm(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent K(1), one Sm(1), and one P(1) atom.

[CIF] data_K2SmPCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.274 _cell_length_b 5.829 _cell_length_c 10.036 _cell_angle_alpha 87.449 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SmPCO7 _chemical_formula_sum 'K4 Sm2 P2 C2 O14' _cell_volume 425.102 _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 0.489 0.246 0.784 1.0 K K1 1 0.011 0.246 0.784 1.0 K K2 1 0.511 0.754 0.216 1.0 K K3 1 0.989 0.754 0.216 1.0 Sm Sm4 1 0.750 0.781 0.627 1.0 Sm Sm5 1 0.250 0.219 0.373 1.0 P P6 1 0.250 0.709 0.572 1.0 P P7 1 0.750 0.291 0.428 1.0 C C8 1 0.750 0.730 0.909 1.0 C C9 1 0.250 0.270 0.091 1.0 O O10 1 0.250 0.303 0.966 1.0 O O11 1 0.750 0.936 0.849 1.0 O O12 1 0.750 0.557 0.826 1.0 O O13 1 0.073 0.779 0.646 1.0 O O14 1 0.427 0.779 0.646 1.0 O O15 1 0.750 0.169 0.571 1.0 O O16 1 0.250 0.443 0.557 1.0 O O17 1 0.750 0.557 0.443 1.0 O O18 1 0.250 0.831 0.429 1.0 O O19 1 0.573 0.221 0.354 1.0 O O20 1 0.927 0.221 0.354 1.0 O O21 1 0.250 0.443 0.174 1.0 O O22 1 0.250 0.064 0.151 1.0 O O23 1 0.750 0.697 0.034 1.0 [/CIF]

NdCu9Sn4

I4/mcm

tetragonal

NdCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. Nd(1) is bonded in a 24-coordinate geometry to eight equivalent Cu(1), eight equivalent Cu(2), and eight equivalent Sn(1) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 12-coordinate geometry to two equivalent Nd(1), one Cu(3), two equivalent Cu(2), three equivalent Cu(1), and four equivalent Sn(1) atoms. In the second Cu site, Cu(2) is bonded in a 12-coordinate geometry to two equivalent Nd(1), one Cu(3), two equivalent Cu(1), three equivalent Cu(2), and four equivalent Sn(1) atoms. In the third Cu site, Cu(3) is bonded in a cuboctahedral geometry to four equivalent Cu(1), four equivalent Cu(2), and four equivalent Sn(1) atoms. Sn(1) is bonded in a 11-coordinate geometry to two equivalent Nd(1), one Cu(3), four equivalent Cu(1), and four equivalent Cu(2) atoms.

NdCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. Nd(1) is bonded in a 24-coordinate geometry to eight equivalent Cu(1), eight equivalent Cu(2), and eight equivalent Sn(1) atoms. All Nd(1)-Cu(1) bond lengths are 3.59 Å. All Nd(1)-Cu(2) bond lengths are 3.63 Å. All Nd(1)-Sn(1) bond lengths are 3.50 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 12-coordinate geometry to two equivalent Nd(1), one Cu(3), two equivalent Cu(2), three equivalent Cu(1), and four equivalent Sn(1) atoms. The Cu(1)-Cu(3) bond length is 2.64 Å. Both Cu(1)-Cu(2) bond lengths are 2.76 Å. There are two shorter (2.52 Å) and one longer (3.00 Å) Cu(1)-Cu(1) bond length. There are two shorter (2.75 Å) and two longer (2.80 Å) Cu(1)-Sn(1) bond lengths. In the second Cu site, Cu(2) is bonded in a 12-coordinate geometry to two equivalent Nd(1), one Cu(3), two equivalent Cu(1), three equivalent Cu(2), and four equivalent Sn(1) atoms. The Cu(2)-Cu(3) bond length is 2.54 Å. There is one shorter (2.66 Å) and two longer (2.67 Å) Cu(2)-Cu(2) bond lengths. There are a spread of Cu(2)-Sn(1) bond distances ranging from 2.58-2.69 Å. In the third Cu site, Cu(3) is bonded in a cuboctahedral geometry to four equivalent Cu(1), four equivalent Cu(2), and four equivalent Sn(1) atoms. All Cu(3)-Sn(1) bond lengths are 2.76 Å. Sn(1) is bonded in a 11-coordinate geometry to two equivalent Nd(1), one Cu(3), four equivalent Cu(1), and four equivalent Cu(2) atoms.

[CIF] data_NdCu9Sn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.715 _cell_length_b 8.715 _cell_length_c 8.715 _cell_angle_alpha 120.602 _cell_angle_beta 120.602 _cell_angle_gamma 88.961 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdCu9Sn4 _chemical_formula_sum 'Nd2 Cu18 Sn8' _cell_volume 463.705 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.750 0.750 0.000 1.0 Nd Nd1 1 0.250 0.250 0.000 1.0 Cu Cu2 1 0.199 0.056 0.255 1.0 Cu Cu3 1 0.783 0.065 0.500 1.0 Cu Cu4 1 0.717 0.217 0.282 1.0 Cu Cu5 1 0.065 0.565 0.282 1.0 Cu Cu6 1 0.556 0.699 0.255 1.0 Cu Cu7 1 0.699 0.444 0.143 1.0 Cu Cu8 1 0.801 0.944 0.745 1.0 Cu Cu9 1 0.217 0.935 0.500 1.0 Cu Cu10 1 0.056 0.801 0.857 1.0 Cu Cu11 1 0.935 0.435 0.718 1.0 Cu Cu12 1 0.283 0.783 0.718 1.0 Cu Cu13 1 0.944 0.199 0.143 1.0 Cu Cu14 1 0.301 0.556 0.857 1.0 Cu Cu15 1 0.435 0.717 0.500 1.0 Cu Cu16 1 0.444 0.301 0.745 1.0 Cu Cu17 1 0.500 0.000 0.500 1.0 Cu Cu18 1 0.000 0.500 0.500 1.0 Cu Cu19 1 0.565 0.283 0.500 1.0 Sn Sn20 1 0.312 0.442 0.500 1.0 Sn Sn21 1 0.812 0.312 0.870 1.0 Sn Sn22 1 0.688 0.558 0.500 1.0 Sn Sn23 1 0.942 0.812 0.500 1.0 Sn Sn24 1 0.058 0.188 0.500 1.0 Sn Sn25 1 0.558 0.058 0.870 1.0 Sn Sn26 1 0.188 0.688 0.130 1.0 Sn Sn27 1 0.442 0.942 0.130 1.0 [/CIF]

LiMn2(PO3)5

Cc

monoclinic

LiMn2(PO3)5 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(14), one O(15), and one O(7) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(2), one O(5), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(15), and one O(8) atom. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(15), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one Mn(1)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one Mn(1)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one Mn(1)O5 trigonal bipyramid. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one Mn(1)O5 trigonal bipyramid. In the fifth P site, P(5) is bonded to one O(12), one O(13), one O(14), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one Mn(1)O5 trigonal bipyramid. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one P(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one P(3) and one P(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(1) atom.

LiMn2(PO3)5 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(14), one O(15), and one O(7) atom. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(14) bond length is 2.16 Å. The Li(1)-O(15) bond length is 2.49 Å. The Li(1)-O(7) bond length is 1.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(2), one O(5), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Mn(1)-O(10) bond length is 2.33 Å. The Mn(1)-O(12) bond length is 2.16 Å. The Mn(1)-O(2) bond length is 2.08 Å. The Mn(1)-O(5) bond length is 2.11 Å. The Mn(1)-O(6) bond length is 2.32 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(15), and one O(8) atom. The Mn(2)-O(10) bond length is 2.12 Å. The Mn(2)-O(14) bond length is 2.16 Å. The Mn(2)-O(15) bond length is 2.17 Å. The Mn(2)-O(8) bond length is 2.03 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(15), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one Mn(1)O5 trigonal bipyramid. The P(1)-O(11) bond length is 1.61 Å. The P(1)-O(13) bond length is 1.64 Å. The P(1)-O(15) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.49 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one Mn(1)O5 trigonal bipyramid. The P(2)-O(2) bond length is 1.49 Å. The P(2)-O(3) bond length is 1.60 Å. The P(2)-O(4) bond length is 1.61 Å. The P(2)-O(8) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one Mn(1)O5 trigonal bipyramid. The P(3)-O(1) bond length is 1.48 Å. The P(3)-O(4) bond length is 1.63 Å. The P(3)-O(5) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.63 Å. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one Mn(1)O5 trigonal bipyramid. The P(4)-O(10) bond length is 1.53 Å. The P(4)-O(11) bond length is 1.58 Å. The P(4)-O(3) bond length is 1.59 Å. The P(4)-O(7) bond length is 1.49 Å. In the fifth P site, P(5) is bonded to one O(12), one O(13), one O(14), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one Mn(1)O5 trigonal bipyramid. The P(5)-O(12) bond length is 1.51 Å. The P(5)-O(13) bond length is 1.62 Å. The P(5)-O(14) bond length is 1.52 Å. The P(5)-O(9) bond length is 1.58 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one P(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one P(3) and one P(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(1) atom.

[CIF] data_LiMn2(PO3)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.296 _cell_length_b 7.296 _cell_length_c 12.923 _cell_angle_alpha 86.319 _cell_angle_beta 86.319 _cell_angle_gamma 114.469 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMn2(PO3)5 _chemical_formula_sum 'Li2 Mn4 P10 O30' _cell_volume 621.756 _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 0.123 0.956 0.788 1.0 Li Li1 1 0.956 0.123 0.288 1.0 Mn Mn2 1 0.780 0.311 0.763 1.0 Mn Mn3 1 0.311 0.780 0.263 1.0 Mn Mn4 1 0.212 0.278 0.591 1.0 Mn Mn5 1 0.278 0.212 0.091 1.0 P P6 1 0.357 0.979 0.503 1.0 P P7 1 0.686 0.600 0.562 1.0 P P8 1 0.619 0.840 0.840 1.0 P P9 1 0.979 0.357 0.003 1.0 P P10 1 0.600 0.686 0.062 1.0 P P11 1 0.840 0.619 0.340 1.0 P P12 1 0.805 0.066 0.534 1.0 P P13 1 0.066 0.805 0.034 1.0 P P14 1 0.239 0.454 0.806 1.0 P P15 1 0.454 0.239 0.306 1.0 O O16 1 0.825 0.850 0.816 1.0 O O17 1 0.850 0.825 0.316 1.0 O O18 1 0.734 0.512 0.658 1.0 O O19 1 0.512 0.734 0.158 1.0 O O20 1 0.781 0.841 0.561 1.0 O O21 1 0.841 0.781 0.061 1.0 O O22 1 0.557 0.809 0.965 1.0 O O23 1 0.809 0.557 0.465 1.0 O O24 1 0.566 0.008 0.797 1.0 O O25 1 0.008 0.566 0.297 1.0 O O26 1 0.801 0.297 0.942 1.0 O O27 1 0.297 0.801 0.442 1.0 O O28 1 0.162 0.933 0.934 1.0 O O29 1 0.467 0.532 0.542 1.0 O O30 1 0.933 0.162 0.434 1.0 O O31 1 0.458 0.630 0.801 1.0 O O32 1 0.532 0.467 0.042 1.0 O O33 1 0.630 0.458 0.301 1.0 O O34 1 0.897 0.182 0.626 1.0 O O35 1 0.182 0.897 0.126 1.0 O O36 1 0.583 0.053 0.537 1.0 O O37 1 0.053 0.583 0.037 1.0 O O38 1 0.089 0.528 0.767 1.0 O O39 1 0.528 0.089 0.267 1.0 O O40 1 0.180 0.378 0.929 1.0 O O41 1 0.378 0.180 0.429 1.0 O O42 1 0.255 0.280 0.754 1.0 O O43 1 0.280 0.255 0.254 1.0 O O44 1 0.231 0.989 0.598 1.0 O O45 1 0.989 0.231 0.098 1.0 [/CIF]

UCr2O6

P-31m

trigonal

UCr2O6 is Rutile-derived structured and crystallizes in the trigonal P-31m space group. U(1) is bonded to six equivalent O(1) atoms to form UO6 octahedra that share corners with twelve equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent U(1)O6 octahedra and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. O(1) is bonded in a distorted trigonal planar geometry to one U(1) and two equivalent Cr(1) atoms.

UCr2O6 is Rutile-derived structured and crystallizes in the trigonal P-31m space group. U(1) is bonded to six equivalent O(1) atoms to form UO6 octahedra that share corners with twelve equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. All U(1)-O(1) bond lengths are 2.11 Å. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent U(1)O6 octahedra and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr(1)-O(1) bond lengths are 2.01 Å. O(1) is bonded in a distorted trigonal planar geometry to one U(1) and two equivalent Cr(1) atoms.

[CIF] data_UCr2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.102 _cell_length_b 5.102 _cell_length_c 4.633 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UCr2O6 _chemical_formula_sum 'U1 Cr2 O6' _cell_volume 104.440 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.000 0.000 0.000 1.0 Cr Cr1 1 0.667 0.333 0.500 1.0 Cr Cr2 1 0.333 0.667 0.500 1.0 O O3 1 0.338 0.338 0.736 1.0 O O4 1 0.662 0.000 0.736 1.0 O O5 1 0.000 0.662 0.736 1.0 O O6 1 0.338 0.000 0.264 1.0 O O7 1 0.000 0.338 0.264 1.0 O O8 1 0.662 0.662 0.264 1.0 [/CIF]

KNd2Br5

P2_1/c

monoclinic

KNd2Br5 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent Br(2), two equivalent Br(3), two equivalent Br(4), and two equivalent Br(5) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one Br(2), one Br(3), one Br(4), two equivalent Br(1), and two equivalent Br(5) atoms. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Nd(2) atoms. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Nd(2), and two equivalent Nd(1) atoms. In the third Br site, Br(3) is bonded to two equivalent K(1), one Nd(2), and two equivalent Nd(1) atoms to form distorted BrK2Nd3 trigonal bipyramids that share corners with four equivalent Br(4)K2Nd3 square pyramids, corners with two equivalent Br(5)Nd4 tetrahedra, corners with four equivalent Br(3)K2Nd3 trigonal bipyramids, an edgeedge with one Br(4)K2Nd3 square pyramid, edges with two equivalent Br(5)Nd4 tetrahedra, and a faceface with one Br(4)K2Nd3 square pyramid. In the fourth Br site, Br(4) is bonded to two equivalent K(1), one Nd(2), and two equivalent Nd(1) atoms to form distorted BrK2Nd3 square pyramids that share corners with four equivalent Br(5)Nd4 tetrahedra, corners with four equivalent Br(3)K2Nd3 trigonal bipyramids, edges with two equivalent Br(4)K2Nd3 square pyramids, an edgeedge with one Br(5)Nd4 tetrahedra, an edgeedge with one Br(3)K2Nd3 trigonal bipyramid, and a faceface with one Br(3)K2Nd3 trigonal bipyramid. In the fifth Br site, Br(5) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form distorted BrNd4 tetrahedra that share corners with four equivalent Br(4)K2Nd3 square pyramids, corners with two equivalent Br(5)Nd4 tetrahedra, corners with two equivalent Br(3)K2Nd3 trigonal bipyramids, an edgeedge with one Br(4)K2Nd3 square pyramid, an edgeedge with one Br(5)Nd4 tetrahedra, and edges with two equivalent Br(3)K2Nd3 trigonal bipyramids.

KNd2Br5 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. There is one shorter (3.16 Å) and one longer (3.73 Å) K(1)-Br(1) bond length. There is one shorter (3.23 Å) and one longer (3.44 Å) K(1)-Br(2) bond length. There is one shorter (3.25 Å) and one longer (3.43 Å) K(1)-Br(3) bond length. There is one shorter (3.52 Å) and one longer (3.69 Å) K(1)-Br(4) bond length. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent Br(2), two equivalent Br(3), two equivalent Br(4), and two equivalent Br(5) atoms. There is one shorter (2.95 Å) and one longer (3.82 Å) Nd(1)-Br(2) bond length. There is one shorter (2.98 Å) and one longer (3.52 Å) Nd(1)-Br(3) bond length. There is one shorter (3.03 Å) and one longer (3.13 Å) Nd(1)-Br(4) bond length. There is one shorter (3.07 Å) and one longer (3.15 Å) Nd(1)-Br(5) bond length. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one Br(2), one Br(3), one Br(4), two equivalent Br(1), and two equivalent Br(5) atoms. The Nd(2)-Br(2) bond length is 3.01 Å. The Nd(2)-Br(3) bond length is 3.09 Å. The Nd(2)-Br(4) bond length is 3.19 Å. There is one shorter (3.13 Å) and one longer (3.35 Å) Nd(2)-Br(1) bond length. There is one shorter (3.04 Å) and one longer (3.08 Å) Nd(2)-Br(5) bond length. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Nd(2) atoms. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Nd(2), and two equivalent Nd(1) atoms. In the third Br site, Br(3) is bonded to two equivalent K(1), one Nd(2), and two equivalent Nd(1) atoms to form distorted BrK2Nd3 trigonal bipyramids that share corners with four equivalent Br(4)K2Nd3 square pyramids, corners with two equivalent Br(5)Nd4 tetrahedra, corners with four equivalent Br(3)K2Nd3 trigonal bipyramids, an edgeedge with one Br(4)K2Nd3 square pyramid, edges with two equivalent Br(5)Nd4 tetrahedra, and a faceface with one Br(4)K2Nd3 square pyramid. In the fourth Br site, Br(4) is bonded to two equivalent K(1), one Nd(2), and two equivalent Nd(1) atoms to form distorted BrK2Nd3 square pyramids that share corners with four equivalent Br(5)Nd4 tetrahedra, corners with four equivalent Br(3)K2Nd3 trigonal bipyramids, edges with two equivalent Br(4)K2Nd3 square pyramids, an edgeedge with one Br(5)Nd4 tetrahedra, an edgeedge with one Br(3)K2Nd3 trigonal bipyramid, and a faceface with one Br(3)K2Nd3 trigonal bipyramid. In the fifth Br site, Br(5) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form distorted BrNd4 tetrahedra that share corners with four equivalent Br(4)K2Nd3 square pyramids, corners with two equivalent Br(5)Nd4 tetrahedra, corners with two equivalent Br(3)K2Nd3 trigonal bipyramids, an edgeedge with one Br(4)K2Nd3 square pyramid, an edgeedge with one Br(5)Nd4 tetrahedra, and edges with two equivalent Br(3)K2Nd3 trigonal bipyramids.

[CIF] data_KNd2Br5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.588 _cell_length_b 9.181 _cell_length_c 14.236 _cell_angle_alpha 89.858 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNd2Br5 _chemical_formula_sum 'K4 Nd8 Br20' _cell_volume 991.691 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.055 0.496 0.332 1.0 K K1 1 0.945 0.504 0.668 1.0 K K2 1 0.555 0.504 0.168 1.0 K K3 1 0.445 0.496 0.832 1.0 Nd Nd4 1 0.104 0.991 0.344 1.0 Nd Nd5 1 0.896 0.009 0.656 1.0 Nd Nd6 1 0.604 0.009 0.156 1.0 Nd Nd7 1 0.396 0.991 0.844 1.0 Nd Nd8 1 0.033 0.204 0.999 1.0 Nd Nd9 1 0.967 0.796 0.001 1.0 Nd Nd10 1 0.533 0.796 0.501 1.0 Nd Nd11 1 0.467 0.204 0.499 1.0 Br Br12 1 0.173 0.526 0.079 1.0 Br Br13 1 0.827 0.474 0.921 1.0 Br Br14 1 0.673 0.474 0.421 1.0 Br Br15 1 0.327 0.526 0.579 1.0 Br Br16 1 0.851 0.253 0.184 1.0 Br Br17 1 0.149 0.747 0.816 1.0 Br Br18 1 0.351 0.747 0.316 1.0 Br Br19 1 0.649 0.253 0.684 1.0 Br Br20 1 0.340 0.240 0.294 1.0 Br Br21 1 0.660 0.760 0.706 1.0 Br Br22 1 0.840 0.760 0.206 1.0 Br Br23 1 0.160 0.240 0.794 1.0 Br Br24 1 0.453 0.211 0.999 1.0 Br Br25 1 0.547 0.789 0.001 1.0 Br Br26 1 0.953 0.789 0.501 1.0 Br Br27 1 0.047 0.211 0.499 1.0 Br Br28 1 0.693 0.024 0.366 1.0 Br Br29 1 0.307 0.976 0.634 1.0 Br Br30 1 0.193 0.976 0.134 1.0 Br Br31 1 0.807 0.024 0.866 1.0 [/CIF]

Yb(CoP3)4

Im-3

cubic

Yb(CoP3)4 crystallizes in the cubic Im-3 space group. Yb(1) is bonded to twelve equivalent P(1) atoms to form YbP12 cuboctahedra that share faces with eight equivalent Co(1)P6 octahedra. Co(1) is bonded to six equivalent P(1) atoms to form CoP6 octahedra that share corners with six equivalent Co(1)P6 octahedra and faces with two equivalent Yb(1)P12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. P(1) is bonded in a 5-coordinate geometry to one Yb(1), two equivalent Co(1), and two equivalent P(1) atoms.

Yb(CoP3)4 crystallizes in the cubic Im-3 space group. Yb(1) is bonded to twelve equivalent P(1) atoms to form YbP12 cuboctahedra that share faces with eight equivalent Co(1)P6 octahedra. All Yb(1)-P(1) bond lengths are 2.97 Å. Co(1) is bonded to six equivalent P(1) atoms to form CoP6 octahedra that share corners with six equivalent Co(1)P6 octahedra and faces with two equivalent Yb(1)P12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Co(1)-P(1) bond lengths are 2.24 Å. P(1) is bonded in a 5-coordinate geometry to one Yb(1), two equivalent Co(1), and two equivalent P(1) atoms. There is one shorter (2.27 Å) and one longer (2.29 Å) P(1)-P(1) bond length.

[CIF] data_Yb(CoP3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.702 _cell_length_b 6.702 _cell_length_c 6.702 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb(CoP3)4 _chemical_formula_sum 'Yb1 Co4 P12' _cell_volume 231.710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.000 1.0 Co Co1 1 0.000 0.000 0.500 1.0 Co Co2 1 0.500 0.000 0.000 1.0 Co Co3 1 0.000 0.500 0.000 1.0 Co Co4 1 0.500 0.500 0.500 1.0 P P5 1 0.354 0.206 0.852 1.0 P P6 1 0.646 0.794 0.148 1.0 P P7 1 0.646 0.499 0.852 1.0 P P8 1 0.354 0.501 0.148 1.0 P P9 1 0.206 0.852 0.354 1.0 P P10 1 0.794 0.148 0.646 1.0 P P11 1 0.499 0.852 0.646 1.0 P P12 1 0.501 0.148 0.354 1.0 P P13 1 0.852 0.354 0.206 1.0 P P14 1 0.148 0.646 0.794 1.0 P P15 1 0.852 0.646 0.499 1.0 P P16 1 0.148 0.354 0.501 1.0 [/CIF]

Na(AuO2)2

P4_2/mmc

tetragonal

Na(AuO2)2 crystallizes in the tetragonal P4_2/mmc space group. Na(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Au(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a see-saw-like geometry to two equivalent Na(1) and two equivalent Au(1) atoms.

Na(AuO2)2 crystallizes in the tetragonal P4_2/mmc space group. Na(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Na(1)-O(1) bond lengths are 2.60 Å. Au(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Au(1)-O(1) bond lengths are 2.02 Å. O(1) is bonded in a see-saw-like geometry to two equivalent Na(1) and two equivalent Au(1) atoms.

[CIF] data_Na(AuO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.188 _cell_length_b 6.188 _cell_length_c 5.620 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na(AuO2)2 _chemical_formula_sum 'Na2 Au4 O8' _cell_volume 215.214 _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 0.500 0.000 0.000 1.0 Na Na1 1 0.000 0.500 0.500 1.0 Au Au2 1 0.000 0.767 0.000 1.0 Au Au3 1 0.000 0.233 0.000 1.0 Au Au4 1 0.233 0.000 0.500 1.0 Au Au5 1 0.767 0.000 0.500 1.0 O O6 1 0.235 0.235 0.250 1.0 O O7 1 0.235 0.235 0.750 1.0 O O8 1 0.235 0.765 0.250 1.0 O O9 1 0.235 0.765 0.750 1.0 O O10 1 0.765 0.765 0.250 1.0 O O11 1 0.765 0.235 0.750 1.0 O O12 1 0.765 0.765 0.750 1.0 O O13 1 0.765 0.235 0.250 1.0 [/CIF]