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Ho3Pd4

R-3

trigonal

Ho3Pd4 crystallizes in the trigonal R-3 space group. Ho(1) is bonded in a 9-coordinate geometry to one Pd(1), one Pd(2), and seven equivalent Pd(3) atoms. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 6-coordinate geometry to six equivalent Ho(1) atoms. In the second Pd site, Pd(2) is bonded in a distorted octahedral geometry to six equivalent Ho(1) atoms. In the third Pd site, Pd(3) is bonded in a 10-coordinate geometry to seven equivalent Ho(1) and three equivalent Pd(3) atoms.

Ho3Pd4 crystallizes in the trigonal R-3 space group. Ho(1) is bonded in a 9-coordinate geometry to one Pd(1), one Pd(2), and seven equivalent Pd(3) atoms. The Ho(1)-Pd(1) bond length is 2.87 Å. The Ho(1)-Pd(2) bond length is 2.94 Å. There are a spread of Ho(1)-Pd(3) bond distances ranging from 2.84-3.30 Å. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 6-coordinate geometry to six equivalent Ho(1) atoms. In the second Pd site, Pd(2) is bonded in a distorted octahedral geometry to six equivalent Ho(1) atoms. In the third Pd site, Pd(3) is bonded in a 10-coordinate geometry to seven equivalent Ho(1) and three equivalent Pd(3) atoms. There is one shorter (2.90 Å) and two longer (2.96 Å) Pd(3)-Pd(3) bond lengths.

[CIF] data_Ho3Pd4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.695 _cell_length_b 7.794 _cell_length_c 7.794 _cell_angle_alpha 114.269 _cell_angle_beta 104.097 _cell_angle_gamma 104.097 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho3Pd4 _chemical_formula_sum 'Ho6 Pd8' _cell_volume 281.831 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.406 0.129 0.380 1.0 Ho Ho1 1 0.026 0.620 0.749 1.0 Ho Ho2 1 0.277 0.251 0.871 1.0 Ho Ho3 1 0.594 0.871 0.620 1.0 Ho Ho4 1 0.974 0.380 0.251 1.0 Ho Ho5 1 0.723 0.749 0.129 1.0 Pd Pd6 1 0.000 0.000 0.000 1.0 Pd Pd7 1 0.500 0.000 0.000 1.0 Pd Pd8 1 0.227 0.678 0.165 1.0 Pd Pd9 1 0.062 0.835 0.513 1.0 Pd Pd10 1 0.549 0.487 0.322 1.0 Pd Pd11 1 0.773 0.322 0.835 1.0 Pd Pd12 1 0.938 0.165 0.487 1.0 Pd Pd13 1 0.451 0.513 0.678 1.0 [/CIF]

Co3Se4(O5Cl)2

C2/m

monoclinic

Co3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(2) and two equivalent Cl(1) atoms to form edge-sharing CoCl2O4 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent Cl(1) atoms to form distorted edge-sharing CoCl2O4 octahedra. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Se(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(2) and one Se(1) atom. Cl(1) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(2) atoms.

Co3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(2) and two equivalent Cl(1) atoms to form edge-sharing CoCl2O4 octahedra. All Co(1)-O(2) bond lengths are 2.11 Å. Both Co(1)-Cl(1) bond lengths are 2.45 Å. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent Cl(1) atoms to form distorted edge-sharing CoCl2O4 octahedra. Both Co(2)-O(2) bond lengths are 2.15 Å. Both Co(2)-O(3) bond lengths are 2.07 Å. Both Co(2)-Cl(1) bond lengths are 2.52 Å. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. The Se(1)-O(1) bond length is 1.83 Å. The Se(1)-O(2) bond length is 1.73 Å. The Se(1)-O(3) bond length is 1.69 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Se(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(2) and one Se(1) atom. Cl(1) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(2) atoms.

[CIF] data_Co3Se4(ClO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.940 _cell_length_b 7.517 _cell_length_c 7.973 _cell_angle_alpha 61.873 _cell_angle_beta 81.536 _cell_angle_gamma 71.805 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3Se4(ClO5)2 _chemical_formula_sum 'Co3 Se4 Cl2 O10' _cell_volume 298.266 _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 Cl Cl0 1 0.253 0.203 0.000 1.0 Cl Cl1 1 0.747 0.797 0.000 1.0 Co Co2 1 0.000 0.000 1.000 1.0 Co Co3 1 0.500 0.128 0.744 1.0 Co Co4 1 0.500 0.872 0.256 1.0 O O5 1 0.500 0.611 0.779 1.0 O O6 1 0.500 0.389 0.221 1.0 O O7 1 0.237 0.969 0.784 1.0 O O8 1 0.237 0.753 0.216 1.0 O O9 1 0.763 0.031 0.216 1.0 O O10 1 0.763 0.247 0.784 1.0 O O11 1 0.286 0.962 0.449 1.0 O O12 1 0.286 0.411 0.551 1.0 O O13 1 0.714 0.038 0.551 1.0 O O14 1 0.714 0.589 0.449 1.0 Se Se15 1 0.225 0.817 0.679 1.0 Se Se16 1 0.225 0.496 0.321 1.0 Se Se17 1 0.775 0.183 0.321 1.0 Se Se18 1 0.775 0.504 0.679 1.0 [/CIF]

Cs2H6Te(O3Cl)2

P2_1/c

monoclinic

Cs2H6Te(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 14-coordinate geometry to one H(1), one H(2), one H(3), two equivalent O(1), two equivalent O(2), three equivalent O(3), and four equivalent Cl(1) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Cs(1) and one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Cs(1) and one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Cs(1) and one O(3) atom. Te(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one H(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one H(2), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to three equivalent Cs(1), one H(3), and one Te(1) atom. Cl(1) is bonded in a 4-coordinate geometry to four equivalent Cs(1) atoms.

Cs2H6Te(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 14-coordinate geometry to one H(1), one H(2), one H(3), two equivalent O(1), two equivalent O(2), three equivalent O(3), and four equivalent Cl(1) atoms. The Cs(1)-H(1) bond length is 3.36 Å. The Cs(1)-H(2) bond length is 3.41 Å. The Cs(1)-H(3) bond length is 3.42 Å. There is one shorter (3.24 Å) and one longer (3.53 Å) Cs(1)-O(1) bond length. There is one shorter (3.26 Å) and one longer (3.30 Å) Cs(1)-O(2) bond length. There are a spread of Cs(1)-O(3) bond distances ranging from 3.44-3.69 Å. There are a spread of Cs(1)-Cl(1) bond distances ranging from 3.44-3.98 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Cs(1) and one O(1) atom. The H(1)-O(1) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one Cs(1) and one O(2) atom. The H(2)-O(2) bond length is 1.00 Å. In the third H site, H(3) is bonded in a single-bond geometry to one Cs(1) and one O(3) atom. The H(3)-O(3) bond length is 0.99 Å. Te(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Te(1)-O(1) bond lengths are 1.96 Å. Both Te(1)-O(2) bond lengths are 1.95 Å. Both Te(1)-O(3) bond lengths are 1.96 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one H(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one H(2), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to three equivalent Cs(1), one H(3), and one Te(1) atom. Cl(1) is bonded in a 4-coordinate geometry to four equivalent Cs(1) atoms.

[CIF] data_Cs2TeH6(ClO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.279 _cell_length_b 6.476 _cell_length_c 7.983 _cell_angle_alpha 72.407 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2TeH6(ClO3)2 _chemical_formula_sum 'Cs4 Te2 H12 Cl4 O12' _cell_volume 555.771 _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 0.129 0.250 0.439 1.0 Cs Cs1 1 0.629 0.750 0.061 1.0 Cs Cs2 1 0.871 0.750 0.561 1.0 Cs Cs3 1 0.371 0.250 0.939 1.0 Te Te4 1 0.000 0.000 0.000 1.0 Te Te5 1 0.500 0.000 0.500 1.0 H H6 1 0.082 0.376 0.928 1.0 H H7 1 0.582 0.624 0.572 1.0 H H8 1 0.918 0.624 0.072 1.0 H H9 1 0.418 0.376 0.428 1.0 H H10 1 0.147 0.849 0.831 1.0 H H11 1 0.647 0.151 0.669 1.0 H H12 1 0.853 0.151 0.169 1.0 H H13 1 0.353 0.849 0.331 1.0 H H14 1 0.347 0.784 0.699 1.0 H H15 1 0.847 0.216 0.801 1.0 H H16 1 0.653 0.216 0.301 1.0 H H17 1 0.153 0.784 0.199 1.0 Cl Cl18 1 0.328 0.624 0.197 1.0 Cl Cl19 1 0.828 0.376 0.303 1.0 Cl Cl20 1 0.672 0.376 0.803 1.0 Cl Cl21 1 0.172 0.624 0.697 1.0 O O22 1 0.433 0.260 0.540 1.0 O O23 1 0.933 0.740 0.960 1.0 O O24 1 0.567 0.740 0.460 1.0 O O25 1 0.067 0.260 0.040 1.0 O O26 1 0.142 0.986 0.863 1.0 O O27 1 0.642 0.014 0.637 1.0 O O28 1 0.858 0.014 0.137 1.0 O O29 1 0.358 0.986 0.363 1.0 O O30 1 0.427 0.832 0.723 1.0 O O31 1 0.927 0.168 0.777 1.0 O O32 1 0.573 0.168 0.277 1.0 O O33 1 0.073 0.832 0.223 1.0 [/CIF]

K2Ni(CO5)2

P2_1/c

monoclinic

K2Ni(CO5)2 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Ni(1) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1) and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent K(1), one Ni(1), and one C(1) atom.

K2Ni(CO5)2 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. The K(1)-O(2) bond length is 3.23 Å. There is one shorter (2.75 Å) and one longer (3.25 Å) K(1)-O(1) bond length. There is one shorter (2.96 Å) and one longer (2.99 Å) K(1)-O(3) bond length. There is one shorter (3.04 Å) and one longer (3.06 Å) K(1)-O(4) bond length. There is one shorter (2.78 Å) and one longer (2.88 Å) K(1)-O(5) bond length. Ni(1) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Both Ni(1)-O(2) bond lengths are 1.94 Å. Both Ni(1)-O(3) bond lengths are 1.76 Å. Both Ni(1)-O(5) bond lengths are 2.10 Å. 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 1.23 Å. The C(1)-O(4) bond length is 1.44 Å. The C(1)-O(5) bond length is 1.27 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1) and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent K(1), one Ni(1), and one C(1) atom.

[CIF] data_K2Ni(CO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.242 _cell_length_b 6.961 _cell_length_c 11.388 _cell_angle_alpha 68.670 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ni(CO5)2 _chemical_formula_sum 'K4 Ni2 C4 O20' _cell_volume 460.917 _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 0.341 0.722 0.340 1.0 K K1 1 0.659 0.278 0.660 1.0 K K2 1 0.841 0.278 0.160 1.0 K K3 1 0.159 0.722 0.840 1.0 Ni Ni4 1 0.000 0.000 0.500 1.0 Ni Ni5 1 0.500 0.000 0.000 1.0 C C6 1 0.828 0.772 0.166 1.0 C C7 1 0.172 0.228 0.834 1.0 C C8 1 0.328 0.228 0.334 1.0 C C9 1 0.672 0.772 0.666 1.0 O O10 1 0.947 0.662 0.249 1.0 O O11 1 0.053 0.338 0.751 1.0 O O12 1 0.447 0.338 0.251 1.0 O O13 1 0.553 0.662 0.749 1.0 O O14 1 0.761 0.878 0.444 1.0 O O15 1 0.239 0.122 0.556 1.0 O O16 1 0.261 0.122 0.056 1.0 O O17 1 0.739 0.878 0.944 1.0 O O18 1 0.332 0.785 0.066 1.0 O O19 1 0.668 0.215 0.934 1.0 O O20 1 0.832 0.215 0.434 1.0 O O21 1 0.168 0.785 0.566 1.0 O O22 1 0.861 0.745 0.047 1.0 O O23 1 0.139 0.255 0.953 1.0 O O24 1 0.361 0.255 0.453 1.0 O O25 1 0.639 0.745 0.547 1.0 O O26 1 0.684 0.901 0.166 1.0 O O27 1 0.316 0.099 0.834 1.0 O O28 1 0.184 0.099 0.334 1.0 O O29 1 0.816 0.901 0.666 1.0 [/CIF]

Rb2KMnF6

I4/mmm

tetragonal

Rb2KMnF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent K(1)F6 octahedra, and faces with four equivalent Mn(1)F6 octahedra. K(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent K(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one K(1), and one Mn(1) atom. In the second F site, F(2) is bonded to four equivalent Rb(1), one K(1), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FKRb4Mn octahedra. The corner-sharing octahedral tilt angles range from 0-8°.

Rb2KMnF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent K(1)F6 octahedra, and faces with four equivalent Mn(1)F6 octahedra. All Rb(1)-F(2) bond lengths are 3.16 Å. All Rb(1)-F(1) bond lengths are 3.24 Å. K(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Both K(1)-F(2) bond lengths are 2.56 Å. All K(1)-F(1) bond lengths are 2.54 Å. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent K(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Mn(1)-F(2) bond lengths are 2.11 Å. All Mn(1)-F(1) bond lengths are 1.91 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one K(1), and one Mn(1) atom. In the second F site, F(2) is bonded to four equivalent Rb(1), one K(1), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FKRb4Mn octahedra. The corner-sharing octahedral tilt angles range from 0-8°.

[CIF] data_KRb2MnF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.297 _cell_length_b 6.297 _cell_length_c 6.453 _cell_angle_alpha 119.205 _cell_angle_beta 119.205 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRb2MnF6 _chemical_formula_sum 'K1 Rb2 Mn1 F6' _cell_volume 185.203 _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 0.000 1.0 Rb Rb1 1 0.250 0.750 0.500 1.0 Rb Rb2 1 0.750 0.250 0.500 1.0 Mn Mn3 1 0.000 0.000 0.000 1.0 F F4 1 0.215 0.215 0.000 1.0 F F5 1 0.785 0.785 0.000 1.0 F F6 1 0.785 0.215 0.000 1.0 F F7 1 0.215 0.785 0.000 1.0 F F8 1 0.226 0.226 0.453 1.0 F F9 1 0.774 0.774 0.547 1.0 [/CIF]

NaYSnP2SO12

Cc

monoclinic

NaYSnP2SO12 crystallizes in the monoclinic Cc space group. Na(1) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Y(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form YO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. Sn(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form SnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-40°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-40°. S(1) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. There are twelve inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one Y(1) and one S(1) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Sn(1), and one P(1) atom. In the third O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Sn(1), and one P(2) atom. In the fourth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Sn(1), and one S(1) atom. In the fifth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one P(1) atom. In the sixth O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one S(1) atom. In the seventh O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one P(2) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the ninth O site, O(2) is bonded in a bent 150 degrees geometry to one Sn(1) and one S(1) atom. In the tenth O site, O(3) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the eleventh O site, O(4) is bonded in a bent 150 degrees geometry to one Y(1) and one P(1) atom. In the twelfth O site, O(5) is bonded in a bent 150 degrees geometry to one Y(1) and one P(2) atom.

NaYSnP2SO12 crystallizes in the monoclinic Cc space group. Na(1) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Na(1)-O(10) bond length is 2.78 Å. The Na(1)-O(11) bond length is 2.85 Å. The Na(1)-O(12) bond length is 2.61 Å. The Na(1)-O(7) bond length is 2.60 Å. The Na(1)-O(8) bond length is 2.50 Å. The Na(1)-O(9) bond length is 2.65 Å. Y(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form YO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. The Y(1)-O(10) bond length is 2.17 Å. The Y(1)-O(11) bond length is 2.29 Å. The Y(1)-O(12) bond length is 2.24 Å. The Y(1)-O(4) bond length is 2.11 Å. The Y(1)-O(5) bond length is 2.17 Å. The Y(1)-O(6) bond length is 2.26 Å. Sn(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form SnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. The Sn(1)-O(1) bond length is 2.08 Å. The Sn(1)-O(2) bond length is 2.19 Å. The Sn(1)-O(3) bond length is 2.06 Å. The Sn(1)-O(7) bond length is 2.09 Å. The Sn(1)-O(8) bond length is 2.10 Å. The Sn(1)-O(9) bond length is 2.20 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-40°. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(10) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.51 Å. The P(1)-O(7) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-40°. The P(2)-O(12) bond length is 1.53 Å. The P(2)-O(3) bond length is 1.59 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(8) bond length is 1.58 Å. S(1) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. The S(1)-O(11) bond length is 1.47 Å. The S(1)-O(2) bond length is 1.50 Å. The S(1)-O(6) bond length is 1.46 Å. The S(1)-O(9) bond length is 1.50 Å. There are twelve inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one Y(1) and one S(1) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Sn(1), and one P(1) atom. In the third O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Sn(1), and one P(2) atom. In the fourth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Sn(1), and one S(1) atom. In the fifth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one P(1) atom. In the sixth O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one S(1) atom. In the seventh O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one P(2) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the ninth O site, O(2) is bonded in a bent 150 degrees geometry to one Sn(1) and one S(1) atom. In the tenth O site, O(3) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the eleventh O site, O(4) is bonded in a bent 150 degrees geometry to one Y(1) and one P(1) atom. In the twelfth O site, O(5) is bonded in a bent 150 degrees geometry to one Y(1) and one P(2) atom.

[CIF] data_NaYSnP2SO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.942 _cell_length_b 8.984 _cell_length_c 9.335 _cell_angle_alpha 117.957 _cell_angle_beta 90.000 _cell_angle_gamma 119.847 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaYSnP2SO12 _chemical_formula_sum 'Na2 Y2 Sn2 P4 S2 O24' _cell_volume 547.260 _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 0.480 0.987 0.498 1.0 Na Na1 1 0.007 0.987 0.998 1.0 O O2 1 0.522 0.649 0.915 1.0 O O3 1 0.117 0.382 0.907 1.0 O O4 1 0.263 0.786 0.915 1.0 O O5 1 0.023 0.786 0.415 1.0 O O6 1 0.764 0.382 0.407 1.0 O O7 1 0.627 0.649 0.415 1.0 O O8 1 0.494 0.387 0.094 1.0 O O9 1 0.892 0.594 0.092 1.0 O O10 1 0.710 0.199 0.097 1.0 O O11 1 0.989 0.199 0.597 1.0 O O12 1 0.202 0.594 0.592 1.0 O O13 1 0.393 0.387 0.594 1.0 O O14 1 0.448 0.675 0.233 1.0 O O15 1 0.228 0.794 0.234 1.0 O O16 1 0.573 0.019 0.239 1.0 O O17 1 0.946 0.019 0.739 1.0 O O18 1 0.065 0.794 0.734 1.0 O O19 1 0.727 0.675 0.733 1.0 O O20 1 0.589 0.373 0.764 1.0 O O21 1 0.792 0.184 0.767 1.0 O O22 1 0.401 0.974 0.763 1.0 O O23 1 0.073 0.974 0.263 1.0 O O24 1 0.892 0.184 0.267 1.0 O O25 1 0.284 0.373 0.264 1.0 P P26 1 0.553 0.516 0.750 1.0 P P27 1 0.237 0.785 0.747 1.0 P P28 1 0.048 0.785 0.247 1.0 P P29 1 0.463 0.516 0.250 1.0 S S30 1 0.961 0.198 0.750 1.0 S S31 1 0.737 0.198 0.250 1.0 Sn Sn32 1 0.350 0.701 0.050 1.0 Sn Sn33 1 0.851 0.701 0.550 1.0 Y Y34 1 0.640 0.295 0.937 1.0 Y Y35 1 0.155 0.295 0.437 1.0 [/CIF]

Li4Co3NiO8

P-1

triclinic

Li4Co3NiO8 is Caswellsilverite-derived 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 one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with three equivalent Co(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the fifth Co site, Co(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the sixth Co site, Co(6) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with six 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 Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Ni site, Ni(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with six 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 Li(4)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Co3 octahedra, an edgeedge with one O(3)Li3Co2Ni octahedra, an edgeedge with one O(6)Li3Co2Ni octahedra, an edgeedge with one O(8)Li3Co2Ni octahedra, edges with three equivalent O(4)Li3Co2Ni octahedra, edges with three equivalent O(5)Li3Co2Ni octahedra, and edges with three equivalent O(7)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Co(4), one Co(5), and one Co(6) atom to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co2Ni octahedra, an edgeedge with one O(5)Li3Co2Ni octahedra, an edgeedge with one O(7)Li3Co2Ni octahedra, edges with three equivalent O(3)Li3Co2Ni octahedra, edges with three equivalent O(6)Li3Co2Ni octahedra, and edges with three equivalent O(8)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Co(4), one Co(5), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(3)Li3Co2Ni octahedra, corners with three equivalent O(4)Li3Co2Ni octahedra, an edgeedge with one O(5)Li3Co2Ni octahedra, an edgeedge with one O(7)Li3Co2Ni octahedra, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(6)Li3Co2Ni octahedra, edges with three equivalent O(8)Li3Co2Ni octahedra, and edges with three equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(4), one Co(1), one Co(2), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(3)Li3Co2Ni octahedra, corners with three equivalent O(4)Li3Co2Ni octahedra, an edgeedge with one O(6)Li3Co2Ni octahedra, an edgeedge with one O(8)Li3Co2Ni octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(5)Li3Co2Ni octahedra, edges with three equivalent O(7)Li3Co2Ni octahedra, and edges with three equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Co(2), one Co(3), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(5)Li3Co2Ni octahedra, corners with three equivalent O(6)Li3Co2Ni octahedra, an edgeedge with one O(3)Li3Co2Ni octahedra, an edgeedge with one O(8)Li3Co2Ni octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(4)Li3Co2Ni octahedra, edges with three equivalent O(7)Li3Co2Ni octahedra, and edges with three equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Co(5), one Co(6), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(5)Li3Co2Ni octahedra, corners with three equivalent O(6)Li3Co2Ni octahedra, an edgeedge with one O(4)Li3Co2Ni octahedra, an edgeedge with one O(7)Li3Co2Ni octahedra, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(3)Li3Co2Ni octahedra, edges with three equivalent O(8)Li3Co2Ni octahedra, and edges with three equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(4), one Co(1), one Co(3), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(7)Li3Co2Ni octahedra, corners with three equivalent O(8)Li3Co2Ni octahedra, an edgeedge with one O(3)Li3Co2Ni octahedra, an edgeedge with one O(6)Li3Co2Ni octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(4)Li3Co2Ni octahedra, edges with three equivalent O(5)Li3Co2Ni octahedra, and edges with three equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(4), one Co(4), one Co(6), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(7)Li3Co2Ni octahedra, corners with three equivalent O(8)Li3Co2Ni octahedra, an edgeedge with one O(4)Li3Co2Ni octahedra, an edgeedge with one O(5)Li3Co2Ni octahedra, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(3)Li3Co2Ni octahedra, edges with three equivalent O(6)Li3Co2Ni octahedra, and edges with three equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°.

Li4Co3NiO8 is Caswellsilverite-derived 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 one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. The Li(1)-O(3) bond length is 2.04 Å. The Li(1)-O(4) bond length is 2.14 Å. The Li(1)-O(5) bond length is 2.11 Å. The Li(1)-O(6) bond length is 2.03 Å. The Li(1)-O(7) bond length is 2.14 Å. The Li(1)-O(8) bond length is 2.04 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with three equivalent Co(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. The Li(2)-O(1) bond length is 2.24 Å. The Li(2)-O(2) bond length is 2.03 Å. The Li(2)-O(5) bond length is 2.32 Å. The Li(2)-O(6) bond length is 2.04 Å. The Li(2)-O(7) bond length is 2.30 Å. The Li(2)-O(8) bond length is 2.06 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. The Li(3)-O(1) bond length is 2.24 Å. The Li(3)-O(2) bond length is 2.03 Å. The Li(3)-O(3) bond length is 2.05 Å. The Li(3)-O(4) bond length is 2.32 Å. The Li(3)-O(5) bond length is 2.33 Å. The Li(3)-O(6) bond length is 2.03 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. The Li(4)-O(1) bond length is 2.23 Å. The Li(4)-O(2) bond length is 2.03 Å. The Li(4)-O(3) bond length is 2.06 Å. The Li(4)-O(4) bond length is 2.26 Å. The Li(4)-O(7) bond length is 2.26 Å. The Li(4)-O(8) bond length is 2.06 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Both Co(1)-O(1) bond lengths are 1.96 Å. Both Co(1)-O(4) bond lengths are 1.94 Å. Both Co(1)-O(7) bond lengths are 1.94 Å. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Both Co(2)-O(1) bond lengths are 1.96 Å. Both Co(2)-O(4) bond lengths are 1.89 Å. Both Co(2)-O(5) bond lengths are 1.90 Å. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Both Co(3)-O(1) bond lengths are 1.96 Å. Both Co(3)-O(5) bond lengths are 1.90 Å. Both Co(3)-O(7) bond lengths are 1.90 Å. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Both Co(4)-O(2) bond lengths are 2.05 Å. Both Co(4)-O(3) bond lengths are 2.01 Å. Both Co(4)-O(8) bond lengths are 2.01 Å. In the fifth Co site, Co(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. Both Co(5)-O(2) bond lengths are 2.05 Å. Both Co(5)-O(3) bond lengths are 2.01 Å. Both Co(5)-O(6) bond lengths are 2.02 Å. In the sixth Co site, Co(6) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Both Co(6)-O(2) bond lengths are 2.05 Å. Both Co(6)-O(6) bond lengths are 2.01 Å. Both Co(6)-O(8) bond lengths are 2.02 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with six 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 Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. Both Ni(1)-O(4) bond lengths are 2.02 Å. Both Ni(1)-O(5) bond lengths are 2.06 Å. Both Ni(1)-O(7) bond lengths are 2.02 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with six 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 Li(4)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Both Ni(2)-O(3) bond lengths are 2.08 Å. Both Ni(2)-O(6) bond lengths are 2.08 Å. Both Ni(2)-O(8) bond lengths are 2.07 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Co3 octahedra, an edgeedge with one O(3)Li3Co2Ni octahedra, an edgeedge with one O(6)Li3Co2Ni octahedra, an edgeedge with one O(8)Li3Co2Ni octahedra, edges with three equivalent O(4)Li3Co2Ni octahedra, edges with three equivalent O(5)Li3Co2Ni octahedra, and edges with three equivalent O(7)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Co(4), one Co(5), and one Co(6) atom to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co2Ni octahedra, an edgeedge with one O(5)Li3Co2Ni octahedra, an edgeedge with one O(7)Li3Co2Ni octahedra, edges with three equivalent O(3)Li3Co2Ni octahedra, edges with three equivalent O(6)Li3Co2Ni octahedra, and edges with three equivalent O(8)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Co(4), one Co(5), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(3)Li3Co2Ni octahedra, corners with three equivalent O(4)Li3Co2Ni octahedra, an edgeedge with one O(5)Li3Co2Ni octahedra, an edgeedge with one O(7)Li3Co2Ni octahedra, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(6)Li3Co2Ni octahedra, edges with three equivalent O(8)Li3Co2Ni octahedra, and edges with three equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(4), one Co(1), one Co(2), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(3)Li3Co2Ni octahedra, corners with three equivalent O(4)Li3Co2Ni octahedra, an edgeedge with one O(6)Li3Co2Ni octahedra, an edgeedge with one O(8)Li3Co2Ni octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(5)Li3Co2Ni octahedra, edges with three equivalent O(7)Li3Co2Ni octahedra, and edges with three equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Co(2), one Co(3), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(5)Li3Co2Ni octahedra, corners with three equivalent O(6)Li3Co2Ni octahedra, an edgeedge with one O(3)Li3Co2Ni octahedra, an edgeedge with one O(8)Li3Co2Ni octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(4)Li3Co2Ni octahedra, edges with three equivalent O(7)Li3Co2Ni octahedra, and edges with three equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Co(5), one Co(6), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(5)Li3Co2Ni octahedra, corners with three equivalent O(6)Li3Co2Ni octahedra, an edgeedge with one O(4)Li3Co2Ni octahedra, an edgeedge with one O(7)Li3Co2Ni octahedra, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(3)Li3Co2Ni octahedra, edges with three equivalent O(8)Li3Co2Ni octahedra, and edges with three equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(4), one Co(1), one Co(3), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(7)Li3Co2Ni octahedra, corners with three equivalent O(8)Li3Co2Ni octahedra, an edgeedge with one O(3)Li3Co2Ni octahedra, an edgeedge with one O(6)Li3Co2Ni octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(4)Li3Co2Ni octahedra, edges with three equivalent O(5)Li3Co2Ni octahedra, and edges with three equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(4), one Co(4), one Co(6), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(7)Li3Co2Ni octahedra, corners with three equivalent O(8)Li3Co2Ni octahedra, an edgeedge with one O(4)Li3Co2Ni octahedra, an edgeedge with one O(5)Li3Co2Ni octahedra, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(3)Li3Co2Ni octahedra, edges with three equivalent O(6)Li3Co2Ni octahedra, and edges with three equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°.

[CIF] data_Li4Co3NiO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.803 _cell_length_b 10.213 _cell_length_c 5.793 _cell_angle_alpha 73.502 _cell_angle_beta 60.019 _cell_angle_gamma 73.436 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Co3NiO8 _chemical_formula_sum 'Li8 Co6 Ni2 O16' _cell_volume 280.894 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.748 0.753 0.750 1.0 Li Li1 1 0.252 0.247 0.250 1.0 Li Li2 1 0.248 0.761 0.243 1.0 Li Li3 1 0.752 0.239 0.757 1.0 Li Li4 1 0.245 0.762 0.750 1.0 Li Li5 1 0.755 0.238 0.250 1.0 Li Li6 1 0.749 0.759 0.246 1.0 Li Li7 1 0.251 0.241 0.754 1.0 Co Co8 1 0.500 0.500 1.000 1.0 Co Co9 1 1.000 0.500 0.500 1.0 Co Co10 1 1.000 0.500 0.000 1.0 Co Co11 1 1.000 1.000 0.500 1.0 Co Co12 1 0.500 1.000 0.000 1.0 Co Co13 1 0.500 0.000 0.500 1.0 Ni Ni14 1 0.500 0.500 0.500 1.0 Ni Ni15 1 0.000 0.000 0.000 1.0 O O16 1 0.131 0.606 0.132 1.0 O O17 1 0.626 0.123 0.626 1.0 O O18 1 0.374 0.877 0.374 1.0 O O19 1 0.869 0.394 0.868 1.0 O O20 1 0.867 0.881 0.869 1.0 O O21 1 0.354 0.396 0.365 1.0 O O22 1 0.106 0.604 0.645 1.0 O O23 1 0.616 0.120 0.133 1.0 O O24 1 0.645 0.604 0.116 1.0 O O25 1 0.130 0.119 0.617 1.0 O O26 1 0.869 0.880 0.383 1.0 O O27 1 0.355 0.396 0.884 1.0 O O28 1 0.384 0.880 0.867 1.0 O O29 1 0.894 0.396 0.355 1.0 O O30 1 0.646 0.604 0.635 1.0 O O31 1 0.133 0.119 0.132 1.0 [/CIF]

MgMn2(SeO3)4

P1

triclinic

MgMn2(SeO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(12), one O(2), one O(6), and one O(8) atom to form distorted MgO5 trigonal bipyramids that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(3), one O(7), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Mg(1)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Mg(1)O5 trigonal bipyramid and an edgeedge with one Mg(1)O5 trigonal bipyramid. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one O(12), one O(3), and one O(8) atom. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to one O(11), one O(4), and one O(7) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one O(2), one O(6), and one O(9) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one O(1), one O(10), and one O(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Mn(1), and one Se(4) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Mn(2), and one Se(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(2) and one Se(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(2) and one Se(4) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Mg(1) and one Se(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mn(2), and one Se(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(2) and one Se(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(2), and one Se(1) atom.

MgMn2(SeO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(12), one O(2), one O(6), and one O(8) atom to form distorted MgO5 trigonal bipyramids that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. The Mg(1)-O(1) bond length is 2.04 Å. The Mg(1)-O(12) bond length is 2.12 Å. The Mg(1)-O(2) bond length is 2.09 Å. The Mg(1)-O(6) bond length is 2.08 Å. The Mg(1)-O(8) bond length is 2.07 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(3), one O(7), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Mg(1)O5 trigonal bipyramid. The Mn(1)-O(1) bond length is 2.07 Å. The Mn(1)-O(11) bond length is 2.13 Å. The Mn(1)-O(3) bond length is 1.95 Å. The Mn(1)-O(7) bond length is 1.91 Å. The Mn(1)-O(9) bond length is 1.97 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Mg(1)O5 trigonal bipyramid and an edgeedge with one Mg(1)O5 trigonal bipyramid. The Mn(2)-O(10) bond length is 2.19 Å. The Mn(2)-O(12) bond length is 2.04 Å. The Mn(2)-O(2) bond length is 2.02 Å. The Mn(2)-O(4) bond length is 1.93 Å. The Mn(2)-O(5) bond length is 2.00 Å. The Mn(2)-O(8) bond length is 2.22 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one O(12), one O(3), and one O(8) atom. The Se(1)-O(12) bond length is 1.76 Å. The Se(1)-O(3) bond length is 1.72 Å. The Se(1)-O(8) bond length is 1.75 Å. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to one O(11), one O(4), and one O(7) atom. The Se(2)-O(11) bond length is 1.71 Å. The Se(2)-O(4) bond length is 1.75 Å. The Se(2)-O(7) bond length is 1.78 Å. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one O(2), one O(6), and one O(9) atom. The Se(3)-O(2) bond length is 1.80 Å. The Se(3)-O(6) bond length is 1.71 Å. The Se(3)-O(9) bond length is 1.74 Å. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one O(1), one O(10), and one O(5) atom. The Se(4)-O(1) bond length is 1.81 Å. The Se(4)-O(10) bond length is 1.70 Å. The Se(4)-O(5) bond length is 1.73 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Mn(1), and one Se(4) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Mn(2), and one Se(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(2) and one Se(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(2) and one Se(4) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Mg(1) and one Se(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mn(2), and one Se(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(2) and one Se(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(2), and one Se(1) atom.

[CIF] data_MgMn2(SeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.445 _cell_length_b 6.895 _cell_length_c 7.892 _cell_angle_alpha 88.698 _cell_angle_beta 93.249 _cell_angle_gamma 83.756 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn2(SeO3)4 _chemical_formula_sum 'Mg1 Mn2 Se4 O12' _cell_volume 293.887 _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 0.545 0.279 0.848 1.0 Mn Mn1 1 0.529 0.515 0.482 1.0 Mn Mn2 1 0.998 0.998 0.996 1.0 Se Se3 1 0.506 0.172 0.200 1.0 Se Se4 1 0.994 0.682 0.303 1.0 Se Se5 1 0.023 0.340 0.682 1.0 Se Se6 1 0.485 0.800 0.802 1.0 O O7 1 0.559 0.549 0.742 1.0 O O8 1 0.882 0.142 0.776 1.0 O O9 1 0.430 0.406 0.265 1.0 O O10 1 0.067 0.909 0.229 1.0 O O11 1 0.213 0.778 0.899 1.0 O O12 1 0.308 0.230 0.639 1.0 O O13 1 0.210 0.660 0.483 1.0 O O14 1 0.304 0.187 0.018 1.0 O O15 1 0.842 0.339 0.493 1.0 O O16 1 0.691 0.818 0.969 1.0 O O17 1 0.731 0.746 0.406 1.0 O O18 1 0.757 0.219 0.080 1.0 [/CIF]

LiCoSiO4

Pna2_1

orthorhombic

LiCoSiO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. Co(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CoO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent Co(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Si(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one Co(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one Co(1), and one Si(1) atom.

LiCoSiO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.05 Å. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(3) bond length is 2.03 Å. The Li(1)-O(4) bond length is 1.99 Å. Co(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CoO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. The Co(1)-O(1) bond length is 1.87 Å. The Co(1)-O(2) bond length is 1.87 Å. The Co(1)-O(3) bond length is 1.87 Å. The Co(1)-O(4) bond length is 1.88 Å. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent Co(1)O4 tetrahedra. The Si(1)-O(1) bond length is 1.64 Å. The Si(1)-O(2) bond length is 1.65 Å. The Si(1)-O(3) bond length is 1.64 Å. The Si(1)-O(4) bond length is 1.64 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Si(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one Co(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one Co(1), and one Si(1) atom.

[CIF] data_LiCoSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.041 _cell_length_b 6.632 _cell_length_c 10.349 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoSiO4 _chemical_formula_sum 'Li4 Co4 Si4 O16' _cell_volume 345.947 _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 0.686 0.787 0.660 1.0 Li Li1 1 0.186 0.287 0.840 1.0 Li Li2 1 0.814 0.787 0.160 1.0 Li Li3 1 0.314 0.287 0.340 1.0 Co Co4 1 0.685 0.284 0.660 1.0 Co Co5 1 0.185 0.784 0.840 1.0 Co Co6 1 0.815 0.284 0.160 1.0 Co Co7 1 0.315 0.784 0.340 1.0 Si Si8 1 0.186 0.538 0.593 1.0 Si Si9 1 0.686 0.038 0.907 1.0 Si Si10 1 0.314 0.538 0.093 1.0 Si Si11 1 0.814 0.038 0.407 1.0 O O12 1 0.740 0.052 0.561 1.0 O O13 1 0.863 0.522 0.616 1.0 O O14 1 0.321 0.337 0.658 1.0 O O15 1 0.297 0.738 0.670 1.0 O O16 1 0.797 0.238 0.830 1.0 O O17 1 0.821 0.837 0.842 1.0 O O18 1 0.363 0.022 0.884 1.0 O O19 1 0.240 0.552 0.939 1.0 O O20 1 0.760 0.052 0.061 1.0 O O21 1 0.637 0.522 0.116 1.0 O O22 1 0.179 0.337 0.158 1.0 O O23 1 0.203 0.738 0.170 1.0 O O24 1 0.703 0.238 0.330 1.0 O O25 1 0.679 0.837 0.342 1.0 O O26 1 0.137 0.022 0.384 1.0 O O27 1 0.260 0.552 0.439 1.0 [/CIF]

NaAlCl4

P2_12_12_1

orthorhombic

NaAlCl4 crystallizes in the orthorhombic P2_12_12_1 space group. Na(1) is bonded in a 7-coordinate geometry to one Cl(2), two equivalent Cl(1), two equivalent Cl(3), and two equivalent Cl(4) atoms. Al(1) is bonded in a tetrahedral geometry to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Al(1) atom. In the second Cl site, Cl(2) is bonded in a bent 120 degrees geometry to one Na(1) and one Al(1) atom. In the third Cl site, Cl(3) is bonded in a distorted L-shaped geometry to two equivalent Na(1) and one Al(1) atom. In the fourth Cl site, Cl(4) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Al(1) atom.

NaAlCl4 crystallizes in the orthorhombic P2_12_12_1 space group. Na(1) is bonded in a 7-coordinate geometry to one Cl(2), two equivalent Cl(1), two equivalent Cl(3), and two equivalent Cl(4) atoms. The Na(1)-Cl(2) bond length is 2.78 Å. There is one shorter (2.95 Å) and one longer (3.17 Å) Na(1)-Cl(1) bond length. There is one shorter (2.83 Å) and one longer (3.35 Å) Na(1)-Cl(3) bond length. There is one shorter (2.93 Å) and one longer (3.01 Å) Na(1)-Cl(4) bond length. Al(1) is bonded in a tetrahedral geometry to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. The Al(1)-Cl(1) bond length is 2.15 Å. The Al(1)-Cl(2) bond length is 2.14 Å. The Al(1)-Cl(3) bond length is 2.15 Å. The Al(1)-Cl(4) bond length is 2.16 Å. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Al(1) atom. In the second Cl site, Cl(2) is bonded in a bent 120 degrees geometry to one Na(1) and one Al(1) atom. In the third Cl site, Cl(3) is bonded in a distorted L-shaped geometry to two equivalent Na(1) and one Al(1) atom. In the fourth Cl site, Cl(4) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Al(1) atom.

[CIF] data_NaAlCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.157 _cell_length_b 9.800 _cell_length_c 10.274 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAlCl4 _chemical_formula_sum 'Na4 Al4 Cl16' _cell_volume 620.005 _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 0.317 0.783 0.878 1.0 Na Na1 1 0.817 0.217 0.622 1.0 Na Na2 1 0.183 0.283 0.122 1.0 Na Na3 1 0.683 0.717 0.378 1.0 Al Al4 1 0.794 0.513 0.962 1.0 Al Al5 1 0.294 0.487 0.538 1.0 Al Al6 1 0.706 0.013 0.038 1.0 Al Al7 1 0.206 0.987 0.462 1.0 Cl Cl8 1 0.446 0.508 0.965 1.0 Cl Cl9 1 0.946 0.492 0.535 1.0 Cl Cl10 1 0.054 0.008 0.035 1.0 Cl Cl11 1 0.554 0.992 0.465 1.0 Cl Cl12 1 0.894 0.688 0.852 1.0 Cl Cl13 1 0.394 0.312 0.648 1.0 Cl Cl14 1 0.606 0.188 0.148 1.0 Cl Cl15 1 0.106 0.812 0.352 1.0 Cl Cl16 1 0.073 0.980 0.655 1.0 Cl Cl17 1 0.573 0.020 0.845 1.0 Cl Cl18 1 0.427 0.480 0.345 1.0 Cl Cl19 1 0.927 0.520 0.155 1.0 Cl Cl20 1 0.428 0.669 0.624 1.0 Cl Cl21 1 0.928 0.331 0.876 1.0 Cl Cl22 1 0.072 0.169 0.376 1.0 Cl Cl23 1 0.572 0.831 0.124 1.0 [/CIF]

MgMn2(MoO4)2

P1

triclinic

MgMn2(MoO4)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form distorted MgO4 tetrahedra that share a cornercorner with one Mo(2)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, a cornercorner with one Mn(2)O5 trigonal bipyramid, an edgeedge with one Mo(2)O6 octahedra, and an edgeedge with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-58°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form distorted MoO6 octahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with three equivalent Mn(2)O5 trigonal bipyramids, and edges with two equivalent Mo(2)O6 octahedra. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, corners with three equivalent Mn(2)O5 trigonal bipyramids, edges with two equivalent Mo(1)O6 octahedra, and an edgeedge with one Mg(1)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. In the second Mn site, Mn(2) is bonded to one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Mo(2)O6 octahedra, a cornercorner with one Mg(1)O4 tetrahedra, and an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-62°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mo(1), one Mo(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mo(1), one Mo(2), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Mo(2), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(2), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mo(1), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a distorted tetrahedral geometry to one Mg(1), one Mo(1), one Mn(1), and one Mn(2) atom.

MgMn2(MoO4)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form distorted MgO4 tetrahedra that share a cornercorner with one Mo(2)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, a cornercorner with one Mn(2)O5 trigonal bipyramid, an edgeedge with one Mo(2)O6 octahedra, and an edgeedge with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-58°. The Mg(1)-O(4) bond length is 1.96 Å. The Mg(1)-O(5) bond length is 1.99 Å. The Mg(1)-O(6) bond length is 1.96 Å. The Mg(1)-O(8) bond length is 1.95 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form distorted MoO6 octahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with three equivalent Mn(2)O5 trigonal bipyramids, and edges with two equivalent Mo(2)O6 octahedra. The Mo(1)-O(1) bond length is 1.95 Å. The Mo(1)-O(2) bond length is 2.17 Å. The Mo(1)-O(3) bond length is 2.16 Å. The Mo(1)-O(4) bond length is 2.05 Å. The Mo(1)-O(7) bond length is 1.86 Å. The Mo(1)-O(8) bond length is 2.00 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, corners with three equivalent Mn(2)O5 trigonal bipyramids, edges with two equivalent Mo(1)O6 octahedra, and an edgeedge with one Mg(1)O4 tetrahedra. The Mo(2)-O(1) bond length is 2.12 Å. The Mo(2)-O(2) bond length is 1.96 Å. The Mo(2)-O(3) bond length is 1.98 Å. The Mo(2)-O(4) bond length is 2.16 Å. The Mo(2)-O(5) bond length is 1.90 Å. The Mo(2)-O(6) bond length is 1.98 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. The Mn(1)-O(1) bond length is 2.28 Å. The Mn(1)-O(2) bond length is 2.15 Å. The Mn(1)-O(3) bond length is 2.66 Å. The Mn(1)-O(4) bond length is 2.29 Å. The Mn(1)-O(7) bond length is 2.21 Å. The Mn(1)-O(8) bond length is 2.18 Å. In the second Mn site, Mn(2) is bonded to one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Mo(2)O6 octahedra, a cornercorner with one Mg(1)O4 tetrahedra, and an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-62°. The Mn(2)-O(3) bond length is 2.19 Å. The Mn(2)-O(5) bond length is 2.18 Å. The Mn(2)-O(6) bond length is 2.12 Å. The Mn(2)-O(7) bond length is 2.11 Å. The Mn(2)-O(8) bond length is 2.29 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mo(1), one Mo(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mo(1), one Mo(2), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Mo(2), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(2), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mo(1), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a distorted tetrahedral geometry to one Mg(1), one Mo(1), one Mn(1), and one Mn(2) atom.

[CIF] data_MgMn2(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.260 _cell_length_b 5.361 _cell_length_c 6.194 _cell_angle_alpha 96.649 _cell_angle_beta 82.607 _cell_angle_gamma 103.752 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn2(MoO4)2 _chemical_formula_sum 'Mg1 Mn2 Mo2 O8' _cell_volume 167.580 _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 0.829 0.088 0.847 1.0 Mn Mn1 1 0.009 0.227 0.312 1.0 Mn Mn2 1 0.079 0.697 0.913 1.0 Mo Mo3 1 0.510 0.734 0.334 1.0 Mo Mo4 1 0.472 0.280 0.623 1.0 O O5 1 0.712 0.483 0.369 1.0 O O6 1 0.314 0.053 0.380 1.0 O O7 1 0.276 0.550 0.608 1.0 O O8 1 0.706 0.995 0.557 1.0 O O9 1 0.728 0.418 0.821 1.0 O O10 1 0.203 0.084 0.832 1.0 O O11 1 0.251 0.567 0.155 1.0 O O12 1 0.785 0.910 0.112 1.0 [/CIF]

(Rb)2TlSbBr6

Fm-3m

cubic

(Rb)2TlSbBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-17-7 atoms inside a TlSbBr6 framework. In the TlSbBr6 framework, Tl(1) is bonded to six equivalent Br(1) atoms to form TlBr6 octahedra that share corners with six equivalent Sb(1)Br6 octahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to six equivalent Br(1) atoms to form SbBr6 octahedra that share corners with six equivalent Tl(1)Br6 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a linear geometry to one Tl(1) and one Sb(1) atom.

(Rb)2TlSbBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-17-7 atoms inside a TlSbBr6 framework. In the TlSbBr6 framework, Tl(1) is bonded to six equivalent Br(1) atoms to form TlBr6 octahedra that share corners with six equivalent Sb(1)Br6 octahedra. The corner-sharing octahedra are not tilted. All Tl(1)-Br(1) bond lengths are 3.14 Å. Sb(1) is bonded to six equivalent Br(1) atoms to form SbBr6 octahedra that share corners with six equivalent Tl(1)Br6 octahedra. The corner-sharing octahedra are not tilted. All Sb(1)-Br(1) bond lengths are 2.81 Å. Br(1) is bonded in a linear geometry to one Tl(1) and one Sb(1) atom.

[CIF] data_Rb2TlSbBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.422 _cell_length_b 8.422 _cell_length_c 8.422 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2TlSbBr6 _chemical_formula_sum 'Rb2 Tl1 Sb1 Br6' _cell_volume 422.421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.750 0.750 0.750 1.0 Rb Rb1 1 0.250 0.250 0.250 1.0 Tl Tl2 1 0.500 0.500 0.500 1.0 Sb Sb3 1 0.000 0.000 0.000 1.0 Br Br4 1 0.764 0.236 0.236 1.0 Br Br5 1 0.236 0.236 0.764 1.0 Br Br6 1 0.236 0.764 0.764 1.0 Br Br7 1 0.236 0.764 0.236 1.0 Br Br8 1 0.764 0.236 0.764 1.0 Br Br9 1 0.764 0.764 0.236 1.0 [/CIF]

Zr2OsRu

Fm-3m

cubic

Zr2OsRu is Heusler structured and crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a body-centered cubic geometry to four equivalent Os(1) and four equivalent Ru(1) atoms. Os(1) is bonded in a body-centered cubic geometry to eight equivalent Zr(1) atoms. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Zr(1) atoms.

Zr2OsRu is Heusler structured and crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a body-centered cubic geometry to four equivalent Os(1) and four equivalent Ru(1) atoms. All Zr(1)-Os(1) bond lengths are 2.83 Å. All Zr(1)-Ru(1) bond lengths are 2.83 Å. Os(1) is bonded in a body-centered cubic geometry to eight equivalent Zr(1) atoms. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Zr(1) atoms.

[CIF] data_Zr2OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.624 _cell_length_b 4.624 _cell_length_c 4.624 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2OsRu _chemical_formula_sum 'Zr2 Os1 Ru1' _cell_volume 69.890 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.000 0.000 0.000 1.0 Zr Zr1 1 0.500 0.500 0.500 1.0 Os Os2 1 0.250 0.250 0.250 1.0 Ru Ru3 1 0.750 0.750 0.750 1.0 [/CIF]

ErCo3B2

P6/mmm

hexagonal

ErCo3B2 crystallizes in the hexagonal P6/mmm space group. Er(1) is bonded in a 20-coordinate geometry to two equivalent Er(1), twelve equivalent Co(1), and six equivalent B(1) atoms. Co(1) is bonded in a distorted square co-planar geometry to four equivalent Er(1) and four equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Er(1) and six equivalent Co(1) atoms.

ErCo3B2 crystallizes in the hexagonal P6/mmm space group. Er(1) is bonded in a 20-coordinate geometry to two equivalent Er(1), twelve equivalent Co(1), and six equivalent B(1) atoms. Both Er(1)-Er(1) bond lengths are 2.97 Å. All Er(1)-Co(1) bond lengths are 2.89 Å. All Er(1)-B(1) bond lengths are 2.86 Å. Co(1) is bonded in a distorted square co-planar geometry to four equivalent Er(1) and four equivalent B(1) atoms. All Co(1)-B(1) bond lengths are 2.06 Å. B(1) is bonded in a 6-coordinate geometry to three equivalent Er(1) and six equivalent Co(1) atoms.

[CIF] data_ErCo3B2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.952 _cell_length_b 4.952 _cell_length_c 2.968 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErCo3B2 _chemical_formula_sum 'Er1 Co3 B2' _cell_volume 63.022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.000 0.000 0.000 1.0 Co Co1 1 0.500 0.000 0.500 1.0 Co Co2 1 0.500 0.500 0.500 1.0 Co Co3 1 0.000 0.500 0.500 1.0 B B4 1 0.333 0.667 0.000 1.0 B B5 1 0.667 0.333 0.000 1.0 [/CIF]

MgPt5

Amm2

orthorhombic

MgPt5 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent Pt(3), two equivalent Pt(4), two equivalent Pt(5), and four equivalent Pt(2) atoms. There are five inequivalent Pt sites. In the first Pt site, Pt(1) is bonded to two equivalent Pt(1), two equivalent Pt(2), two equivalent Pt(3), and four equivalent Pt(4) atoms to form distorted PtPt10 cuboctahedra that share corners with two equivalent Pt(3)Mg2Pt10 cuboctahedra, corners with six equivalent Pt(1)Pt10 cuboctahedra, edges with two equivalent Pt(1)Pt10 cuboctahedra, edges with five equivalent Pt(3)Mg2Pt10 cuboctahedra, and faces with two equivalent Pt(1)Pt10 cuboctahedra. In the second Pt site, Pt(2) is bonded in a 4-coordinate geometry to four equivalent Mg(1), two equivalent Pt(1), and two equivalent Pt(3) atoms. In the third Pt site, Pt(3) is bonded to two equivalent Mg(1), two equivalent Pt(1), two equivalent Pt(2), two equivalent Pt(3), and four equivalent Pt(5) atoms to form PtMg2Pt10 cuboctahedra that share corners with two equivalent Pt(1)Pt10 cuboctahedra, corners with six equivalent Pt(3)Mg2Pt10 cuboctahedra, edges with five equivalent Pt(1)Pt10 cuboctahedra, and faces with four equivalent Pt(3)Mg2Pt10 cuboctahedra. In the fourth Pt site, Pt(4) is bonded in a 2-coordinate geometry to two equivalent Mg(1) and four equivalent Pt(1) atoms. In the fifth Pt site, Pt(5) is bonded in a 2-coordinate geometry to two equivalent Mg(1) and four equivalent Pt(3) atoms.

MgPt5 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent Pt(3), two equivalent Pt(4), two equivalent Pt(5), and four equivalent Pt(2) atoms. Both Mg(1)-Pt(3) bond lengths are 3.09 Å. Both Mg(1)-Pt(4) bond lengths are 2.71 Å. Both Mg(1)-Pt(5) bond lengths are 2.66 Å. All Mg(1)-Pt(2) bond lengths are 2.74 Å. There are five inequivalent Pt sites. In the first Pt site, Pt(1) is bonded to two equivalent Pt(1), two equivalent Pt(2), two equivalent Pt(3), and four equivalent Pt(4) atoms to form distorted PtPt10 cuboctahedra that share corners with two equivalent Pt(3)Mg2Pt10 cuboctahedra, corners with six equivalent Pt(1)Pt10 cuboctahedra, edges with two equivalent Pt(1)Pt10 cuboctahedra, edges with five equivalent Pt(3)Mg2Pt10 cuboctahedra, and faces with two equivalent Pt(1)Pt10 cuboctahedra. Both Pt(1)-Pt(1) bond lengths are 2.77 Å. Both Pt(1)-Pt(2) bond lengths are 2.72 Å. Both Pt(1)-Pt(3) bond lengths are 2.79 Å. All Pt(1)-Pt(4) bond lengths are 2.74 Å. In the second Pt site, Pt(2) is bonded in a 4-coordinate geometry to four equivalent Mg(1), two equivalent Pt(1), and two equivalent Pt(3) atoms. Both Pt(2)-Pt(3) bond lengths are 2.76 Å. In the third Pt site, Pt(3) is bonded to two equivalent Mg(1), two equivalent Pt(1), two equivalent Pt(2), two equivalent Pt(3), and four equivalent Pt(5) atoms to form PtMg2Pt10 cuboctahedra that share corners with two equivalent Pt(1)Pt10 cuboctahedra, corners with six equivalent Pt(3)Mg2Pt10 cuboctahedra, edges with five equivalent Pt(1)Pt10 cuboctahedra, and faces with four equivalent Pt(3)Mg2Pt10 cuboctahedra. Both Pt(3)-Pt(3) bond lengths are 2.77 Å. All Pt(3)-Pt(5) bond lengths are 2.73 Å. In the fourth Pt site, Pt(4) is bonded in a 2-coordinate geometry to two equivalent Mg(1) and four equivalent Pt(1) atoms. In the fifth Pt site, Pt(5) is bonded in a 2-coordinate geometry to two equivalent Mg(1) and four equivalent Pt(3) atoms.

[CIF] data_MgPt5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.284 _cell_length_b 7.284 _cell_length_c 4.673 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 158.068 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPt5 _chemical_formula_sum 'Mg1 Pt5' _cell_volume 92.608 _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 0.793 0.207 0.500 1.0 Pt Pt1 1 0.982 0.018 0.000 1.0 Pt Pt2 1 0.318 0.682 0.000 1.0 Pt Pt3 1 0.651 0.349 0.000 1.0 Pt Pt4 1 0.456 0.544 0.500 1.0 Pt Pt5 1 0.134 0.866 0.500 1.0 [/CIF]

AgZn3

P-6m2

hexagonal

AgZn3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Ag(1) is bonded to six equivalent Ag(1) and six equivalent Zn(2) atoms to form distorted AgZn6Ag6 cuboctahedra that share corners with six equivalent Ag(1)Zn6Ag6 cuboctahedra, corners with twelve equivalent Zn(1)Zn12 cuboctahedra, edges with six equivalent Ag(1)Zn6Ag6 cuboctahedra, edges with twelve equivalent Zn(2)Zn9Ag3 cuboctahedra, faces with two equivalent Zn(1)Zn12 cuboctahedra, faces with six equivalent Ag(1)Zn6Ag6 cuboctahedra, and faces with twelve equivalent Zn(2)Zn9Ag3 cuboctahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Zn(1) and six equivalent Zn(2) atoms to form ZnZn12 cuboctahedra that share corners with six equivalent Zn(1)Zn12 cuboctahedra, corners with twelve equivalent Ag(1)Zn6Ag6 cuboctahedra, edges with six equivalent Zn(1)Zn12 cuboctahedra, edges with twelve equivalent Zn(2)Zn9Ag3 cuboctahedra, faces with two equivalent Ag(1)Zn6Ag6 cuboctahedra, faces with six equivalent Zn(1)Zn12 cuboctahedra, and faces with twelve equivalent Zn(2)Zn9Ag3 cuboctahedra. In the second Zn site, Zn(2) is bonded to three equivalent Ag(1), three equivalent Zn(1), and six equivalent Zn(2) atoms to form distorted ZnZn9Ag3 cuboctahedra that share corners with eighteen equivalent Zn(2)Zn9Ag3 cuboctahedra, edges with six equivalent Ag(1)Zn6Ag6 cuboctahedra, edges with six equivalent Zn(1)Zn12 cuboctahedra, edges with six equivalent Zn(2)Zn9Ag3 cuboctahedra, faces with six equivalent Ag(1)Zn6Ag6 cuboctahedra, faces with six equivalent Zn(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(2)Zn9Ag3 cuboctahedra.

AgZn3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Ag(1) is bonded to six equivalent Ag(1) and six equivalent Zn(2) atoms to form distorted AgZn6Ag6 cuboctahedra that share corners with six equivalent Ag(1)Zn6Ag6 cuboctahedra, corners with twelve equivalent Zn(1)Zn12 cuboctahedra, edges with six equivalent Ag(1)Zn6Ag6 cuboctahedra, edges with twelve equivalent Zn(2)Zn9Ag3 cuboctahedra, faces with two equivalent Zn(1)Zn12 cuboctahedra, faces with six equivalent Ag(1)Zn6Ag6 cuboctahedra, and faces with twelve equivalent Zn(2)Zn9Ag3 cuboctahedra. All Ag(1)-Ag(1) bond lengths are 2.85 Å. All Ag(1)-Zn(2) bond lengths are 2.74 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Zn(1) and six equivalent Zn(2) atoms to form ZnZn12 cuboctahedra that share corners with six equivalent Zn(1)Zn12 cuboctahedra, corners with twelve equivalent Ag(1)Zn6Ag6 cuboctahedra, edges with six equivalent Zn(1)Zn12 cuboctahedra, edges with twelve equivalent Zn(2)Zn9Ag3 cuboctahedra, faces with two equivalent Ag(1)Zn6Ag6 cuboctahedra, faces with six equivalent Zn(1)Zn12 cuboctahedra, and faces with twelve equivalent Zn(2)Zn9Ag3 cuboctahedra. All Zn(1)-Zn(1) bond lengths are 2.85 Å. All Zn(1)-Zn(2) bond lengths are 2.65 Å. In the second Zn site, Zn(2) is bonded to three equivalent Ag(1), three equivalent Zn(1), and six equivalent Zn(2) atoms to form distorted ZnZn9Ag3 cuboctahedra that share corners with eighteen equivalent Zn(2)Zn9Ag3 cuboctahedra, edges with six equivalent Ag(1)Zn6Ag6 cuboctahedra, edges with six equivalent Zn(1)Zn12 cuboctahedra, edges with six equivalent Zn(2)Zn9Ag3 cuboctahedra, faces with six equivalent Ag(1)Zn6Ag6 cuboctahedra, faces with six equivalent Zn(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(2)Zn9Ag3 cuboctahedra. All Zn(2)-Zn(2) bond lengths are 2.85 Å.

[CIF] data_Zn3Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.847 _cell_length_b 2.847 _cell_length_c 8.558 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Ag _chemical_formula_sum 'Zn3 Ag1' _cell_volume 60.076 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.667 0.333 0.500 1.0 Zn Zn1 1 0.333 0.667 0.257 1.0 Zn Zn2 1 0.333 0.667 0.743 1.0 Ag Ag3 1 0.667 0.333 0.000 1.0 [/CIF]

Li9Mn2Co5O16

P1

triclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(14), one O(15), one O(3), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(16), one O(2), one O(4), and one O(5) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Li site, Li(3) is bonded to one O(11), one O(16), one O(2), one O(3), one O(5), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the fourth Li site, Li(4) is bonded to one O(10), one O(12), one O(13), one O(4), one O(6), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the fifth Li site, Li(5) is bonded to one O(10), one O(11), one O(13), one O(4), one O(5), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the sixth Li site, Li(6) is bonded to one O(1), one O(12), one O(14), one O(15), one O(6), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the seventh Li site, Li(7) is bonded to one O(1), one O(12), one O(13), one O(15), one O(6), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the eighth Li site, Li(8) is bonded to one O(14), one O(16), one O(2), one O(3), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the ninth Li site, Li(9) is bonded to one O(14), one O(15), one O(2), one O(3), one O(5), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(13), one O(6), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Mn site, Mn(2) is bonded to one O(12), one O(14), one O(15), one O(2), one O(3), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(11), one O(16), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. In the second Co site, Co(2) is bonded to one O(1), one O(12), one O(13), one O(15), one O(3), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the third Co site, Co(3) is bonded to one O(14), one O(16), one O(2), one O(4), one O(5), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the fourth Co site, Co(4) is bonded to one O(1), one O(10), one O(11), one O(13), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the fifth Co site, Co(5) is bonded to one O(11), one O(16), one O(4), one O(5), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(6), one Li(7), one Mn(1), one Co(2), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(9)Li4Co2 octahedra, corners with two equivalent O(13)Li3MnCo2 octahedra, corners with two equivalent O(15)Li4MnCo octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4MnCo octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, and edges with two equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(8), one Li(9), one Mn(2), and one Co(3) atom to form OLi4MnCo octahedra that share a cornercorner with one O(12)Li3Mn2Co octahedra, a cornercorner with one O(10)Li3MnCo2 octahedra, corners with two equivalent O(16)Li3Co3 octahedra, corners with two equivalent O(14)Li4MnCo octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(16)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(14)Li4MnCo octahedra, an edgeedge with one O(15)Li4MnCo octahedra, edges with two equivalent O(5)Li4Co2 octahedra, edges with two equivalent O(9)Li4Co2 octahedra, and edges with two equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(8), one Li(9), one Mn(2), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(13)Li3MnCo2 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, corners with two equivalent O(15)Li4MnCo octahedra, an edgeedge with one O(16)Li3Co3 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(14)Li4MnCo octahedra, and edges with two equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Li(5), one Co(1), one Co(3), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(12)Li3Mn2Co octahedra, a cornercorner with one O(14)Li4MnCo octahedra, corners with two equivalent O(16)Li3Co3 octahedra, corners with two equivalent O(10)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, and edges with two equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(5), one Li(9), one Co(3), and one Co(5) atom to form OLi4Co2 octahedra that share a cornercorner with one O(13)Li3MnCo2 octahedra, a cornercorner with one O(15)Li4MnCo octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(14)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(16)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, and edges with two equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the sixth O site, O(6) is bonded to one Li(4), one Li(6), one Li(7), one Mn(1), one Co(1), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(16)Li3Co3 octahedra, a cornercorner with one O(14)Li4MnCo octahedra, corners with two equivalent O(12)Li3Mn2Co octahedra, corners with two equivalent O(10)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, and edges with two equivalent O(13)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the seventh O site, O(7) is bonded to one Li(4), one Li(5), one Li(7), one Co(1), one Co(4), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(9)Li4Co2 octahedra, a cornercorner with one O(15)Li4MnCo octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(13)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(16)Li3Co3 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(10)Li3MnCo2 octahedra, and edges with two equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the eighth O site, O(8) is bonded to one Li(1), one Li(6), one Li(8), one Mn(1), one Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(16)Li3Co3 octahedra, a cornercorner with one O(10)Li3MnCo2 octahedra, corners with two equivalent O(12)Li3Mn2Co octahedra, corners with two equivalent O(14)Li4MnCo octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(14)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(15)Li4MnCo octahedra, and edges with two equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Li(8), one Li(9), one Co(3), and one Co(5) atom to form OLi4Co2 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(16)Li3Co3 octahedra, edges with two equivalent O(14)Li4MnCo octahedra, and edges with two equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Li(5), one Mn(1), one Co(1), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(8)Li3Mn2Co octahedra, a cornercorner with one O(2)Li4MnCo octahedra, corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, and edges with two equivalent O(13)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Li(5), one Co(1), one Co(4), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(3)Li4MnCo octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(16)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, and edges with two equivalent O(10)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the twelfth O site, O(12) is bonded to one Li(4), one Li(6), one Li(7), one Mn(1), one Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(2)Li4MnCo octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(13)Li3MnCo2 octahedra, and edges with two equivalent O(15)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Li(7), one Mn(1), one Co(2), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(5)Li4Co2 octahedra, a cornercorner with one O(3)Li4MnCo octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(10)Li3MnCo2 octahedra, and edges with two equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(6), one Li(8), one Li(9), one Mn(2), and one Co(3) atom to form OLi4MnCo octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(6)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(16)Li3Co3 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(9)Li4Co2 octahedra, edges with two equivalent O(15)Li4MnCo octahedra, and edges with two equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(6), one Li(7), one Li(9), one Mn(2), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, and edges with two equivalent O(14)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(3), one Li(8), one Co(1), one Co(3), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(8)Li3Mn2Co octahedra, a cornercorner with one O(6)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with two equivalent O(9)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-6°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(14), one O(15), one O(3), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. The Li(1)-O(1) bond length is 2.12 Å. The Li(1)-O(14) bond length is 2.02 Å. The Li(1)-O(15) bond length is 2.20 Å. The Li(1)-O(3) bond length is 2.08 Å. The Li(1)-O(8) bond length is 2.19 Å. The Li(1)-O(9) bond length is 2.06 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(16), one O(2), one O(4), and one O(5) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Li(2)-O(10) bond length is 2.38 Å. The Li(2)-O(11) bond length is 2.18 Å. The Li(2)-O(16) bond length is 2.07 Å. The Li(2)-O(2) bond length is 2.22 Å. The Li(2)-O(4) bond length is 2.09 Å. The Li(2)-O(5) bond length is 2.09 Å. In the third Li site, Li(3) is bonded to one O(11), one O(16), one O(2), one O(3), one O(5), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Li(3)-O(11) bond length is 2.18 Å. The Li(3)-O(16) bond length is 2.07 Å. The Li(3)-O(2) bond length is 2.03 Å. The Li(3)-O(3) bond length is 2.19 Å. The Li(3)-O(5) bond length is 2.16 Å. The Li(3)-O(9) bond length is 2.08 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(12), one O(13), one O(4), one O(6), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. The Li(4)-O(10) bond length is 2.09 Å. The Li(4)-O(12) bond length is 2.27 Å. The Li(4)-O(13) bond length is 2.17 Å. The Li(4)-O(4) bond length is 2.12 Å. The Li(4)-O(6) bond length is 2.17 Å. The Li(4)-O(7) bond length is 2.13 Å. In the fifth Li site, Li(5) is bonded to one O(10), one O(11), one O(13), one O(4), one O(5), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. The Li(5)-O(10) bond length is 2.20 Å. The Li(5)-O(11) bond length is 2.10 Å. The Li(5)-O(13) bond length is 2.37 Å. The Li(5)-O(4) bond length is 2.01 Å. The Li(5)-O(5) bond length is 2.01 Å. The Li(5)-O(7) bond length is 2.23 Å. In the sixth Li site, Li(6) is bonded to one O(1), one O(12), one O(14), one O(15), one O(6), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Li(6)-O(1) bond length is 2.25 Å. The Li(6)-O(12) bond length is 2.19 Å. The Li(6)-O(14) bond length is 2.03 Å. The Li(6)-O(15) bond length is 2.11 Å. The Li(6)-O(6) bond length is 2.20 Å. The Li(6)-O(8) bond length is 2.12 Å. In the seventh Li site, Li(7) is bonded to one O(1), one O(12), one O(13), one O(15), one O(6), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. The Li(7)-O(1) bond length is 2.13 Å. The Li(7)-O(12) bond length is 2.14 Å. The Li(7)-O(13) bond length is 2.20 Å. The Li(7)-O(15) bond length is 2.03 Å. The Li(7)-O(6) bond length is 2.15 Å. The Li(7)-O(7) bond length is 2.16 Å. In the eighth Li site, Li(8) is bonded to one O(14), one O(16), one O(2), one O(3), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. The Li(8)-O(14) bond length is 2.17 Å. The Li(8)-O(16) bond length is 2.11 Å. The Li(8)-O(2) bond length is 2.13 Å. The Li(8)-O(3) bond length is 2.16 Å. The Li(8)-O(8) bond length is 2.22 Å. The Li(8)-O(9) bond length is 2.18 Å. In the ninth Li site, Li(9) is bonded to one O(14), one O(15), one O(2), one O(3), one O(5), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Li(9)-O(14) bond length is 2.08 Å. The Li(9)-O(15) bond length is 2.09 Å. The Li(9)-O(2) bond length is 2.10 Å. The Li(9)-O(3) bond length is 2.06 Å. The Li(9)-O(5) bond length is 2.16 Å. The Li(9)-O(9) bond length is 2.08 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(13), one O(6), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Mn(1)-O(1) bond length is 1.90 Å. The Mn(1)-O(10) bond length is 1.96 Å. The Mn(1)-O(12) bond length is 1.96 Å. The Mn(1)-O(13) bond length is 1.96 Å. The Mn(1)-O(6) bond length is 1.94 Å. The Mn(1)-O(8) bond length is 1.98 Å. In the second Mn site, Mn(2) is bonded to one O(12), one O(14), one O(15), one O(2), one O(3), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. The Mn(2)-O(12) bond length is 2.03 Å. The Mn(2)-O(14) bond length is 1.89 Å. The Mn(2)-O(15) bond length is 1.95 Å. The Mn(2)-O(2) bond length is 1.88 Å. The Mn(2)-O(3) bond length is 1.94 Å. The Mn(2)-O(8) bond length is 2.04 Å. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(11), one O(16), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. The Co(1)-O(10) bond length is 2.11 Å. The Co(1)-O(11) bond length is 1.92 Å. The Co(1)-O(16) bond length is 2.02 Å. The Co(1)-O(4) bond length is 1.99 Å. The Co(1)-O(6) bond length is 2.19 Å. The Co(1)-O(7) bond length is 1.98 Å. In the second Co site, Co(2) is bonded to one O(1), one O(12), one O(13), one O(15), one O(3), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. The Co(2)-O(1) bond length is 1.97 Å. The Co(2)-O(12) bond length is 1.96 Å. The Co(2)-O(13) bond length is 2.00 Å. The Co(2)-O(15) bond length is 1.93 Å. The Co(2)-O(3) bond length is 1.92 Å. The Co(2)-O(8) bond length is 1.95 Å. In the third Co site, Co(3) is bonded to one O(14), one O(16), one O(2), one O(4), one O(5), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The Co(3)-O(14) bond length is 2.04 Å. The Co(3)-O(16) bond length is 2.09 Å. The Co(3)-O(2) bond length is 2.01 Å. The Co(3)-O(4) bond length is 2.11 Å. The Co(3)-O(5) bond length is 2.05 Å. The Co(3)-O(9) bond length is 1.90 Å. In the fourth Co site, Co(4) is bonded to one O(1), one O(10), one O(11), one O(13), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. The Co(4)-O(1) bond length is 2.15 Å. The Co(4)-O(10) bond length is 1.95 Å. The Co(4)-O(11) bond length is 2.12 Å. The Co(4)-O(13) bond length is 1.96 Å. The Co(4)-O(6) bond length is 1.95 Å. The Co(4)-O(7) bond length is 1.92 Å. In the fifth Co site, Co(5) is bonded to one O(11), one O(16), one O(4), one O(5), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Co(5)-O(11) bond length is 2.07 Å. The Co(5)-O(16) bond length is 2.01 Å. The Co(5)-O(4) bond length is 2.06 Å. The Co(5)-O(5) bond length is 1.87 Å. The Co(5)-O(7) bond length is 2.23 Å. The Co(5)-O(9) bond length is 2.00 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(6), one Li(7), one Mn(1), one Co(2), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(9)Li4Co2 octahedra, corners with two equivalent O(13)Li3MnCo2 octahedra, corners with two equivalent O(15)Li4MnCo octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4MnCo octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, and edges with two equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(8), one Li(9), one Mn(2), and one Co(3) atom to form OLi4MnCo octahedra that share a cornercorner with one O(12)Li3Mn2Co octahedra, a cornercorner with one O(10)Li3MnCo2 octahedra, corners with two equivalent O(16)Li3Co3 octahedra, corners with two equivalent O(14)Li4MnCo octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(16)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(14)Li4MnCo octahedra, an edgeedge with one O(15)Li4MnCo octahedra, edges with two equivalent O(5)Li4Co2 octahedra, edges with two equivalent O(9)Li4Co2 octahedra, and edges with two equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(8), one Li(9), one Mn(2), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(13)Li3MnCo2 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, corners with two equivalent O(15)Li4MnCo octahedra, an edgeedge with one O(16)Li3Co3 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(14)Li4MnCo octahedra, and edges with two equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Li(5), one Co(1), one Co(3), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(12)Li3Mn2Co octahedra, a cornercorner with one O(14)Li4MnCo octahedra, corners with two equivalent O(16)Li3Co3 octahedra, corners with two equivalent O(10)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, and edges with two equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(5), one Li(9), one Co(3), and one Co(5) atom to form OLi4Co2 octahedra that share a cornercorner with one O(13)Li3MnCo2 octahedra, a cornercorner with one O(15)Li4MnCo octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(14)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(16)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, and edges with two equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the sixth O site, O(6) is bonded to one Li(4), one Li(6), one Li(7), one Mn(1), one Co(1), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(16)Li3Co3 octahedra, a cornercorner with one O(14)Li4MnCo octahedra, corners with two equivalent O(12)Li3Mn2Co octahedra, corners with two equivalent O(10)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, and edges with two equivalent O(13)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the seventh O site, O(7) is bonded to one Li(4), one Li(5), one Li(7), one Co(1), one Co(4), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(9)Li4Co2 octahedra, a cornercorner with one O(15)Li4MnCo octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(13)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(16)Li3Co3 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(10)Li3MnCo2 octahedra, and edges with two equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the eighth O site, O(8) is bonded to one Li(1), one Li(6), one Li(8), one Mn(1), one Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(16)Li3Co3 octahedra, a cornercorner with one O(10)Li3MnCo2 octahedra, corners with two equivalent O(12)Li3Mn2Co octahedra, corners with two equivalent O(14)Li4MnCo octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(14)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(15)Li4MnCo octahedra, and edges with two equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Li(8), one Li(9), one Co(3), and one Co(5) atom to form OLi4Co2 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(16)Li3Co3 octahedra, edges with two equivalent O(14)Li4MnCo octahedra, and edges with two equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Li(5), one Mn(1), one Co(1), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(8)Li3Mn2Co octahedra, a cornercorner with one O(2)Li4MnCo octahedra, corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, and edges with two equivalent O(13)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Li(5), one Co(1), one Co(4), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(3)Li4MnCo octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(16)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, and edges with two equivalent O(10)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the twelfth O site, O(12) is bonded to one Li(4), one Li(6), one Li(7), one Mn(1), one Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(2)Li4MnCo octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(13)Li3MnCo2 octahedra, and edges with two equivalent O(15)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Li(7), one Mn(1), one Co(2), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(5)Li4Co2 octahedra, a cornercorner with one O(3)Li4MnCo octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(10)Li3MnCo2 octahedra, and edges with two equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(6), one Li(8), one Li(9), one Mn(2), and one Co(3) atom to form OLi4MnCo octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(6)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(16)Li3Co3 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(9)Li4Co2 octahedra, edges with two equivalent O(15)Li4MnCo octahedra, and edges with two equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(6), one Li(7), one Li(9), one Mn(2), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, and edges with two equivalent O(14)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(3), one Li(8), one Co(1), one Co(3), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(8)Li3Mn2Co octahedra, a cornercorner with one O(6)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with two equivalent O(9)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-6°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.995 _cell_length_b 5.873 _cell_length_c 10.224 _cell_angle_alpha 89.658 _cell_angle_beta 98.189 _cell_angle_gamma 106.556 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 284.406 _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 Li Li0 1 0.006 0.253 0.257 1.0 Li Li1 1 0.492 0.871 0.618 1.0 Li Li2 1 0.986 0.996 0.497 1.0 Li Li3 1 0.496 0.622 0.871 1.0 Li Li4 1 0.996 0.749 0.740 1.0 Li Li5 1 0.502 0.380 0.135 1.0 Li Li6 1 0.006 0.497 0.006 1.0 Li Li7 1 0.507 0.128 0.376 1.0 Li Li8 1 0.494 0.625 0.372 1.0 Mn Mn9 1 0.007 0.003 0.004 1.0 Mn Mn10 1 1.000 0.745 0.254 1.0 Co Co11 1 0.998 0.252 0.742 1.0 Co Co12 1 0.509 0.876 0.129 1.0 Co Co13 1 1.000 0.499 0.493 1.0 Co Co14 1 0.503 0.125 0.877 1.0 Co Co15 1 0.497 0.382 0.615 1.0 O O16 1 0.766 0.163 0.067 1.0 O O17 1 0.217 0.807 0.423 1.0 O O18 1 0.748 0.922 0.297 1.0 O O19 1 0.237 0.556 0.683 1.0 O O20 1 0.741 0.664 0.566 1.0 O O21 1 0.251 0.287 0.938 1.0 O O22 1 0.747 0.409 0.816 1.0 O O23 1 0.247 0.040 0.178 1.0 O O24 1 0.236 0.321 0.443 1.0 O O25 1 0.761 0.952 0.833 1.0 O O26 1 0.243 0.082 0.690 1.0 O O27 1 0.768 0.714 0.072 1.0 O O28 1 0.272 0.841 0.952 1.0 O O29 1 0.769 0.456 0.309 1.0 O O30 1 0.252 0.591 0.185 1.0 O O31 1 0.746 0.192 0.566 1.0 [/CIF]

Sr2Mg(TiS3)2

Amm2

orthorhombic

Sr2Mg(TiS3)2 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. Mg(1) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(3) atoms. Ti(1) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(1), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Sr(2) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Sr(1), one Mg(1), and two equivalent Ti(1) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Sr(2) and one Mg(1) atom.

Sr2Mg(TiS3)2 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. Both Sr(1)-S(2) bond lengths are 3.39 Å. Both Sr(1)-S(3) bond lengths are 3.22 Å. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. Both Sr(2)-S(1) bond lengths are 3.01 Å. Both Sr(2)-S(2) bond lengths are 3.56 Å. Both Sr(2)-S(4) bond lengths are 3.22 Å. Mg(1) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(3) atoms. The Mg(1)-S(4) bond length is 2.25 Å. Both Mg(1)-S(3) bond lengths are 2.43 Å. Ti(1) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(1), and two equivalent S(3) atoms. The Ti(1)-S(2) bond length is 2.46 Å. Both Ti(1)-S(1) bond lengths are 2.40 Å. Both Ti(1)-S(3) bond lengths are 2.43 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Sr(2) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Sr(1), one Mg(1), and two equivalent Ti(1) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Sr(2) and one Mg(1) atom.

[CIF] data_Sr2Mg(TiS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.087 _cell_length_b 7.668 _cell_length_c 7.668 _cell_angle_alpha 126.548 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Mg(TiS3)2 _chemical_formula_sum 'Sr2 Mg1 Ti2 S6' _cell_volume 287.484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.250 0.672 0.328 1.0 Sr Sr1 1 0.750 0.346 0.654 1.0 Mg Mg2 1 0.250 0.104 0.896 1.0 Ti Ti3 1 0.521 0.930 0.070 1.0 Ti Ti4 1 0.979 0.930 0.070 1.0 S S5 1 0.750 0.791 0.760 1.0 S S6 1 0.750 0.782 0.218 1.0 S S7 1 0.750 0.240 0.209 1.0 S S8 1 0.250 0.217 0.266 1.0 S S9 1 0.250 0.268 0.732 1.0 S S10 1 0.250 0.734 0.783 1.0 [/CIF]

ZnS

P3m1

trigonal

ZnS is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. There are five inequivalent Zn sites. In the first Zn site, Zn(1,3,8,10,11) is bonded to four equivalent S(4,6,11,15,17) atoms to form corner-sharing ZnS4 tetrahedra. In the second Zn site, Zn(2,18) is bonded to one S(3,13) and three equivalent S(1,5,12,16,18) atoms to form corner-sharing ZnS4 tetrahedra. In the third Zn site, Zn(4,9,12,13,15,17) is bonded to one S(1,5,12,16,18) and three equivalent S(8,9,14) atoms to form corner-sharing ZnS4 tetrahedra. In the fourth Zn site, Zn(5,6,7) is bonded to one S(8,9,14) and three equivalent S(1,5,12,16,18) atoms to form corner-sharing ZnS4 tetrahedra. In the fifth Zn site, Zn(14,16) is bonded to one S(2,10) and three equivalent S(4,6,11,15,17) atoms to form corner-sharing ZnS4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1,5,12,16,18) is bonded to one Zn(4,9,12,13,15,17) and three equivalent Zn(5,6,7) atoms to form corner-sharing SZn4 tetrahedra. In the second S site, S(2,10) is bonded to one Zn(14,16) and three equivalent Zn(1,3,8,10,11) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(3,13) is bonded to one Zn(2,18) and three equivalent Zn(4,9,12,13,15,17) atoms to form corner-sharing SZn4 tetrahedra. In the fourth S site, S(4,6,11,15,17) is bonded to four equivalent Zn(1,3,8,10,11) atoms to form corner-sharing SZn4 tetrahedra. In the fifth S site, S(7) is bonded to one Zn(4,9,12,13,15,17) and three equivalent Zn(14,16) atoms to form corner-sharing SZn4 tetrahedra. In the sixth S site, S(8,9,14) is bonded to one Zn(5,6,7) and three equivalent Zn(4,9,12,13,15,17) atoms to form corner-sharing SZn4 tetrahedra.

ZnS is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. There are five inequivalent Zn sites. In the first Zn site, Zn(1,3,8,10,11) is bonded to four equivalent S(4,6,11,15,17) atoms to form corner-sharing ZnS4 tetrahedra. All Zn(1,3,8,10,11)-S(4,6,11,15,17) bond lengths are 2.33 Å. In the second Zn site, Zn(2,18) is bonded to one S(3,13) and three equivalent S(1,5,12,16,18) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(2,18)-S(3,13) bond length is 2.33 Å. All Zn(2,18)-S(1,5,12,16,18) bond lengths are 2.33 Å. In the third Zn site, Zn(4,9,12,13,15,17) is bonded to one S(1,5,12,16,18) and three equivalent S(8,9,14) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(4,9,12,13,15,17)-S(1,5,12,16,18) bond length is 2.34 Å. All Zn(4,9,12,13,15,17)-S(8,9,14) bond lengths are 2.34 Å. In the fourth Zn site, Zn(5,6,7) is bonded to one S(8,9,14) and three equivalent S(1,5,12,16,18) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(5,6,7)-S(8,9,14) bond length is 2.33 Å. All Zn(5,6,7)-S(1,5,12,16,18) bond lengths are 2.33 Å. In the fifth Zn site, Zn(14,16) is bonded to one S(2,10) and three equivalent S(4,6,11,15,17) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(14,16)-S(2,10) bond length is 2.33 Å. All Zn(14,16)-S(4,6,11,15,17) bond lengths are 2.33 Å. There are six inequivalent S sites. In the first S site, S(1,5,12,16,18) is bonded to one Zn(4,9,12,13,15,17) and three equivalent Zn(5,6,7) atoms to form corner-sharing SZn4 tetrahedra. In the second S site, S(2,10) is bonded to one Zn(14,16) and three equivalent Zn(1,3,8,10,11) atoms to form corner-sharing SZn4 tetrahedra. All S(2,10)-Zn(1,3,8,10,11) bond lengths are 2.33 Å. In the third S site, S(3,13) is bonded to one Zn(2,18) and three equivalent Zn(4,9,12,13,15,17) atoms to form corner-sharing SZn4 tetrahedra. All S(3,13)-Zn(4,9,12,13,15,17) bond lengths are 2.33 Å. In the fourth S site, S(4,6,11,15,17) is bonded to four equivalent Zn(1,3,8,10,11) atoms to form corner-sharing SZn4 tetrahedra. In the fifth S site, S(7) is bonded to one Zn(4,9,12,13,15,17) and three equivalent Zn(14,16) atoms to form corner-sharing SZn4 tetrahedra. The S(7)-Zn(4,9,12,13,15,17) bond length is 2.34 Å. All S(7)-Zn(14,16) bond lengths are 2.33 Å. In the sixth S site, S(8,9,14) is bonded to one Zn(5,6,7) and three equivalent Zn(4,9,12,13,15,17) atoms to form corner-sharing SZn4 tetrahedra.

[CIF] data_ZnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.811 _cell_length_b 3.811 _cell_length_c 56.057 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.999 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnS _chemical_formula_sum 'Zn18 S18' _cell_volume 705.032 _cell_formula_units_Z 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.000 0.000 0.167 1.0 Zn Zn1 1 1.000 0.000 0.556 1.0 Zn Zn2 1 0.667 0.333 0.278 1.0 Zn Zn3 1 0.667 0.333 0.722 1.0 Zn Zn4 1 1.000 0.000 0.778 1.0 Zn Zn5 1 0.000 1.000 0.444 1.0 Zn Zn6 1 0.000 1.000 0.667 1.0 Zn Zn7 1 0.333 0.667 0.056 1.0 Zn Zn8 1 0.333 0.667 0.611 1.0 Zn Zn9 1 0.667 0.333 0.111 1.0 Zn Zn10 1 0.333 0.667 0.222 1.0 Zn Zn11 1 0.667 0.333 0.944 1.0 Zn Zn12 1 0.333 0.667 0.389 1.0 Zn Zn13 1 1.000 0.000 0.333 1.0 Zn Zn14 1 0.333 0.667 0.833 1.0 Zn Zn15 1 1.000 0.000 0.000 1.0 Zn Zn16 1 0.667 0.333 0.500 1.0 Zn Zn17 1 0.000 1.000 0.889 1.0 S S18 1 0.333 0.667 0.431 1.0 S S19 1 1.000 0.000 0.042 1.0 S S20 1 0.000 1.000 0.597 1.0 S S21 1 0.667 0.333 0.153 1.0 S S22 1 0.667 0.333 0.764 1.0 S S23 1 0.333 0.667 0.097 1.0 S S24 1 0.667 0.333 0.986 1.0 S S25 1 1.000 0.000 0.708 1.0 S S26 1 0.000 1.000 0.819 1.0 S S27 1 0.000 1.000 0.375 1.0 S S28 1 0.667 0.333 0.319 1.0 S S29 1 0.333 0.667 0.653 1.0 S S30 1 1.000 0.000 0.931 1.0 S S31 1 1.000 0.000 0.486 1.0 S S32 1 0.333 0.667 0.264 1.0 S S33 1 0.667 0.333 0.542 1.0 S S34 1 0.000 1.000 0.208 1.0 S S35 1 0.333 0.667 0.875 1.0 [/CIF]

Cs2AgAsCl6

Fm-3m

cubic

Cs2AgAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Ag(1)Cl6 octahedra, and faces with four equivalent As(1)Cl6 octahedra. Ag(1) is bonded to six equivalent Cl(1) atoms to form AgCl6 octahedra that share corners with six equivalent As(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to six equivalent Cl(1) atoms to form AsCl6 octahedra that share corners with six equivalent Ag(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to four equivalent Cs(1), one Ag(1), and one As(1) atom to form a mixture of distorted corner, face, and edge-sharing ClCs4AgAs octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Cs2AgAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Ag(1)Cl6 octahedra, and faces with four equivalent As(1)Cl6 octahedra. All Cs(1)-Cl(1) bond lengths are 3.74 Å. Ag(1) is bonded to six equivalent Cl(1) atoms to form AgCl6 octahedra that share corners with six equivalent As(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ag(1)-Cl(1) bond lengths are 2.75 Å. As(1) is bonded to six equivalent Cl(1) atoms to form AsCl6 octahedra that share corners with six equivalent Ag(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All As(1)-Cl(1) bond lengths are 2.53 Å. Cl(1) is bonded to four equivalent Cs(1), one Ag(1), and one As(1) atom to form a mixture of distorted corner, face, and edge-sharing ClCs4AgAs octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Cs2AgAsCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.479 _cell_length_b 7.479 _cell_length_c 7.479 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2AgAsCl6 _chemical_formula_sum 'Cs2 Ag1 As1 Cl6' _cell_volume 295.759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Ag Ag2 1 0.500 0.500 0.500 1.0 As As3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.760 0.240 0.240 1.0 Cl Cl5 1 0.240 0.240 0.760 1.0 Cl Cl6 1 0.240 0.760 0.760 1.0 Cl Cl7 1 0.240 0.760 0.240 1.0 Cl Cl8 1 0.760 0.240 0.760 1.0 Cl Cl9 1 0.760 0.760 0.240 1.0 [/CIF]

NaSm3Ti2(SbO7)2

C2/m

monoclinic

NaSm3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to two equivalent O(2), two equivalent O(5), and four equivalent O(4) atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent Sm(1)O8 hexagonal bipyramids, edges with four equivalent Sm(2)O8 hexagonal bipyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent O(2), two equivalent O(5), and four equivalent O(3) atoms to form distorted SmO8 hexagonal bipyramids that share edges with two equivalent Na(1)O8 hexagonal bipyramids, edges with four equivalent Sm(2)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. In the second Sm site, Sm(2) is bonded to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted SmO8 hexagonal bipyramids that share edges with two equivalent Na(1)O8 hexagonal bipyramids, edges with two equivalent Sm(1)O8 hexagonal bipyramids, edges with two equivalent Sm(2)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, edges with two equivalent Sm(1)O8 hexagonal bipyramids, and edges with four equivalent Sm(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-47°. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, edges with two equivalent Na(1)O8 hexagonal bipyramids, and edges with four equivalent Sm(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. Sb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, edges with two equivalent Na(1)O8 hexagonal bipyramids, edges with two equivalent Sm(1)O8 hexagonal bipyramids, and edges with two equivalent Sm(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-47°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sm(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to one Na(1), one Sm(1), and two equivalent Sb(1) atoms to form distorted ONaSmSb2 tetrahedra that share corners with two equivalent O(5)NaSm3 tetrahedra, corners with four equivalent O(2)NaSmSb2 tetrahedra, and an edgeedge with one O(5)NaSm3 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sm(1), one Sm(2), one Ti(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Sm(2), one Ti(2), and one Sb(1) atom. In the fifth O site, O(5) is bonded to one Na(1), one Sm(1), and two equivalent Sm(2) atoms to form ONaSm3 tetrahedra that share corners with two equivalent O(2)NaSmSb2 tetrahedra, corners with four equivalent O(5)NaSm3 tetrahedra, and an edgeedge with one O(2)NaSmSb2 tetrahedra.

NaSm3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to two equivalent O(2), two equivalent O(5), and four equivalent O(4) atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent Sm(1)O8 hexagonal bipyramids, edges with four equivalent Sm(2)O8 hexagonal bipyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. Both Na(1)-O(2) bond lengths are 2.61 Å. Both Na(1)-O(5) bond lengths are 2.30 Å. All Na(1)-O(4) bond lengths are 2.69 Å. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent O(2), two equivalent O(5), and four equivalent O(3) atoms to form distorted SmO8 hexagonal bipyramids that share edges with two equivalent Na(1)O8 hexagonal bipyramids, edges with four equivalent Sm(2)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. Both Sm(1)-O(2) bond lengths are 2.51 Å. Both Sm(1)-O(5) bond lengths are 2.24 Å. All Sm(1)-O(3) bond lengths are 2.59 Å. In the second Sm site, Sm(2) is bonded to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted SmO8 hexagonal bipyramids that share edges with two equivalent Na(1)O8 hexagonal bipyramids, edges with two equivalent Sm(1)O8 hexagonal bipyramids, edges with two equivalent Sm(2)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. Both Sm(2)-O(1) bond lengths are 2.64 Å. Both Sm(2)-O(3) bond lengths are 2.58 Å. Both Sm(2)-O(4) bond lengths are 2.54 Å. Both Sm(2)-O(5) bond lengths are 2.24 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, edges with two equivalent Sm(1)O8 hexagonal bipyramids, and edges with four equivalent Sm(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-47°. Both Ti(1)-O(1) bond lengths are 1.96 Å. All Ti(1)-O(3) bond lengths are 1.99 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, edges with two equivalent Na(1)O8 hexagonal bipyramids, and edges with four equivalent Sm(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. Both Ti(2)-O(1) bond lengths are 1.98 Å. All Ti(2)-O(4) bond lengths are 1.99 Å. Sb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, edges with two equivalent Na(1)O8 hexagonal bipyramids, edges with two equivalent Sm(1)O8 hexagonal bipyramids, and edges with two equivalent Sm(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-47°. Both Sb(1)-O(2) bond lengths are 2.03 Å. Both Sb(1)-O(3) bond lengths are 2.01 Å. Both Sb(1)-O(4) bond lengths are 1.99 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sm(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to one Na(1), one Sm(1), and two equivalent Sb(1) atoms to form distorted ONaSmSb2 tetrahedra that share corners with two equivalent O(5)NaSm3 tetrahedra, corners with four equivalent O(2)NaSmSb2 tetrahedra, and an edgeedge with one O(5)NaSm3 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sm(1), one Sm(2), one Ti(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Sm(2), one Ti(2), and one Sb(1) atom. In the fifth O site, O(5) is bonded to one Na(1), one Sm(1), and two equivalent Sm(2) atoms to form ONaSm3 tetrahedra that share corners with two equivalent O(2)NaSmSb2 tetrahedra, corners with four equivalent O(5)NaSm3 tetrahedra, and an edgeedge with one O(2)NaSmSb2 tetrahedra.

[CIF] data_NaSm3Ti2(SbO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.333 _cell_length_b 7.333 _cell_length_c 7.295 _cell_angle_alpha 60.782 _cell_angle_beta 60.782 _cell_angle_gamma 60.997 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSm3Ti2(SbO7)2 _chemical_formula_sum 'Na1 Sm3 Ti2 Sb2 O14' _cell_volume 282.698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.000 0.000 0.000 1.0 Sm Sm1 1 0.000 0.000 0.500 1.0 Sm Sm2 1 0.500 0.000 0.000 1.0 Sm Sm3 1 0.000 0.500 0.000 1.0 Ti Ti4 1 0.500 0.500 0.500 1.0 Ti Ti5 1 0.500 0.500 0.000 1.0 Sb Sb6 1 0.000 0.500 0.500 1.0 Sb Sb7 1 0.500 0.000 0.500 1.0 O O8 1 0.571 0.571 0.182 1.0 O O9 1 0.173 0.173 0.571 1.0 O O10 1 0.176 0.577 0.576 1.0 O O11 1 0.562 0.180 0.179 1.0 O O12 1 0.180 0.562 0.179 1.0 O O13 1 0.577 0.176 0.576 1.0 O O14 1 0.429 0.429 0.818 1.0 O O15 1 0.827 0.827 0.429 1.0 O O16 1 0.824 0.423 0.424 1.0 O O17 1 0.438 0.820 0.821 1.0 O O18 1 0.820 0.438 0.821 1.0 O O19 1 0.423 0.824 0.424 1.0 O O20 1 0.870 0.870 0.873 1.0 O O21 1 0.130 0.130 0.127 1.0 [/CIF]

Ba2Ca3V4Tl2O12

I4/mmm

tetragonal

Ba2Ca3V4Tl2O12 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to one O(3) and four equivalent O(4) atoms to form distorted BaO5 square pyramids that share corners with four equivalent Ba(1)O5 square pyramids, corners with four equivalent V(2)O5 square pyramids, corners with five equivalent Tl(1)O5 square pyramids, and edges with four equivalent Ba(1)O5 square pyramids. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second V site, V(2) is bonded to one O(4) and four equivalent O(1) atoms to form VO5 square pyramids that share corners with four equivalent Ba(1)O5 square pyramids and corners with four equivalent V(2)O5 square pyramids. Tl(1) is bonded to five equivalent O(3) atoms to form distorted TlO5 square pyramids that share corners with four equivalent Tl(1)O5 square pyramids, corners with five equivalent Ba(1)O5 square pyramids, and edges with eight equivalent Tl(1)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent V(1) atoms to form a mixture of distorted edge, corner, and face-sharing OCa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to one Ba(1) and five equivalent Tl(1) atoms to form distorted OBaTl5 octahedra that share corners with four equivalent O(3)BaTl5 octahedra, corners with four equivalent O(4)Ba4V square pyramids, and edges with eight equivalent O(3)BaTl5 octahedra. The corner-sharing octahedral tilt angles are 8°. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and one V(2) atom to form distorted OBa4V square pyramids that share corners with four equivalent O(3)BaTl5 octahedra, corners with four equivalent O(4)Ba4V square pyramids, and edges with four equivalent O(4)Ba4V square pyramids. The corner-sharing octahedral tilt angles are 82°.

Ba2Ca3V4Tl2O12 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to one O(3) and four equivalent O(4) atoms to form distorted BaO5 square pyramids that share corners with four equivalent Ba(1)O5 square pyramids, corners with four equivalent V(2)O5 square pyramids, corners with five equivalent Tl(1)O5 square pyramids, and edges with four equivalent Ba(1)O5 square pyramids. The Ba(1)-O(3) bond length is 2.59 Å. All Ba(1)-O(4) bond lengths are 2.81 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Ca(1)-O(1) bond lengths are 2.36 Å. All Ca(1)-O(2) bond lengths are 2.74 Å. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. All Ca(2)-O(2) bond lengths are 2.53 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. All V(1)-O(2) bond lengths are 1.97 Å. In the second V site, V(2) is bonded to one O(4) and four equivalent O(1) atoms to form VO5 square pyramids that share corners with four equivalent Ba(1)O5 square pyramids and corners with four equivalent V(2)O5 square pyramids. The V(2)-O(4) bond length is 1.92 Å. All V(2)-O(1) bond lengths are 2.00 Å. Tl(1) is bonded to five equivalent O(3) atoms to form distorted TlO5 square pyramids that share corners with four equivalent Tl(1)O5 square pyramids, corners with five equivalent Ba(1)O5 square pyramids, and edges with eight equivalent Tl(1)O5 square pyramids. There is one shorter (2.41 Å) and four longer (2.79 Å) Tl(1)-O(3) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent V(1) atoms to form a mixture of distorted edge, corner, and face-sharing OCa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to one Ba(1) and five equivalent Tl(1) atoms to form distorted OBaTl5 octahedra that share corners with four equivalent O(3)BaTl5 octahedra, corners with four equivalent O(4)Ba4V square pyramids, and edges with eight equivalent O(3)BaTl5 octahedra. The corner-sharing octahedral tilt angles are 8°. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and one V(2) atom to form distorted OBa4V square pyramids that share corners with four equivalent O(3)BaTl5 octahedra, corners with four equivalent O(4)Ba4V square pyramids, and edges with four equivalent O(4)Ba4V square pyramids. The corner-sharing octahedral tilt angles are 82°.

[CIF] data_Ba2Ca3Tl2V4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 22.853 _cell_length_b 22.853 _cell_length_c 22.853 _cell_angle_alpha 170.113 _cell_angle_beta 170.113 _cell_angle_gamma 13.999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Ca3Tl2V4O12 _chemical_formula_sum 'Ba2 Ca3 Tl2 V4 O12' _cell_volume 351.865 _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 0.164 0.164 0.000 1.0 Ba Ba1 1 0.836 0.836 0.000 1.0 Ca Ca2 1 0.077 0.077 0.000 1.0 Ca Ca3 1 0.923 0.923 0.000 1.0 Ca Ca4 1 0.000 0.000 0.000 1.0 Tl Tl5 1 0.725 0.725 0.000 1.0 Tl Tl6 1 0.275 0.275 0.000 1.0 V V7 1 0.537 0.537 0.000 1.0 V V8 1 0.386 0.386 0.000 1.0 V V9 1 0.614 0.614 0.000 1.0 V V10 1 0.463 0.463 0.000 1.0 O O11 1 0.894 0.394 0.500 1.0 O O12 1 0.035 0.535 0.500 1.0 O O13 1 0.221 0.221 0.000 1.0 O O14 1 0.465 0.965 0.500 1.0 O O15 1 0.779 0.779 0.000 1.0 O O16 1 0.606 0.106 0.500 1.0 O O17 1 0.106 0.606 0.500 1.0 O O18 1 0.344 0.344 0.000 1.0 O O19 1 0.394 0.894 0.500 1.0 O O20 1 0.535 0.035 0.500 1.0 O O21 1 0.965 0.465 0.500 1.0 O O22 1 0.656 0.656 0.000 1.0 [/CIF]

Ni6Nb7

R-3m

trigonal

Ni6Nb7 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent Nb(3) and six equivalent Ni(1) atoms to form distorted NbNb6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Nb8Ni4 cuboctahedra, edges with six equivalent Nb(1)Nb6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Nb8Ni4 cuboctahedra. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to six equivalent Nb(4) and six equivalent Ni(1) atoms. In the third Nb site, Nb(3) is bonded in a 16-coordinate geometry to one Nb(4), three equivalent Nb(1), three equivalent Nb(3), and nine equivalent Ni(1) atoms. In the fourth Nb site, Nb(4) is bonded in a 14-coordinate geometry to one Nb(3), one Nb(4), six equivalent Nb(2), and six equivalent Ni(1) atoms. Ni(1) is bonded to one Nb(1), two equivalent Nb(2), two equivalent Nb(4), three equivalent Nb(3), and four equivalent Ni(1) atoms to form distorted NiNb8Ni4 cuboctahedra that share corners with two equivalent Nb(1)Nb6Ni6 cuboctahedra, corners with thirteen equivalent Ni(1)Nb8Ni4 cuboctahedra, edges with five equivalent Ni(1)Nb8Ni4 cuboctahedra, faces with three equivalent Nb(1)Nb6Ni6 cuboctahedra, and faces with ten equivalent Ni(1)Nb8Ni4 cuboctahedra.

Ni6Nb7 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent Nb(3) and six equivalent Ni(1) atoms to form distorted NbNb6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Nb8Ni4 cuboctahedra, edges with six equivalent Nb(1)Nb6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Nb8Ni4 cuboctahedra. All Nb(1)-Nb(3) bond lengths are 2.88 Å. All Nb(1)-Ni(1) bond lengths are 2.56 Å. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to six equivalent Nb(4) and six equivalent Ni(1) atoms. There are three shorter (3.12 Å) and three longer (3.16 Å) Nb(2)-Nb(4) bond lengths. There are three shorter (2.74 Å) and three longer (2.80 Å) Nb(2)-Ni(1) bond lengths. In the third Nb site, Nb(3) is bonded in a 16-coordinate geometry to one Nb(4), three equivalent Nb(1), three equivalent Nb(3), and nine equivalent Ni(1) atoms. The Nb(3)-Nb(4) bond length is 2.84 Å. All Nb(3)-Nb(3) bond lengths are 2.94 Å. There are three shorter (2.84 Å) and six longer (3.04 Å) Nb(3)-Ni(1) bond lengths. In the fourth Nb site, Nb(4) is bonded in a 14-coordinate geometry to one Nb(3), one Nb(4), six equivalent Nb(2), and six equivalent Ni(1) atoms. The Nb(4)-Nb(4) bond length is 2.62 Å. All Nb(4)-Ni(1) bond lengths are 2.69 Å. Ni(1) is bonded to one Nb(1), two equivalent Nb(2), two equivalent Nb(4), three equivalent Nb(3), and four equivalent Ni(1) atoms to form distorted NiNb8Ni4 cuboctahedra that share corners with two equivalent Nb(1)Nb6Ni6 cuboctahedra, corners with thirteen equivalent Ni(1)Nb8Ni4 cuboctahedra, edges with five equivalent Ni(1)Nb8Ni4 cuboctahedra, faces with three equivalent Nb(1)Nb6Ni6 cuboctahedra, and faces with ten equivalent Ni(1)Nb8Ni4 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.50 Å) Ni(1)-Ni(1) bond lengths.

[CIF] data_Nb7Ni6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.944 _cell_length_b 4.944 _cell_length_c 9.424 _cell_angle_alpha 74.793 _cell_angle_beta 74.793 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb7Ni6 _chemical_formula_sum 'Nb7 Ni6' _cell_volume 190.133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.000 0.000 0.000 1.0 Nb Nb1 1 0.165 0.165 0.506 1.0 Nb Nb2 1 0.835 0.835 0.494 1.0 Nb Nb3 1 0.346 0.346 0.962 1.0 Nb Nb4 1 0.654 0.654 0.038 1.0 Nb Nb5 1 0.451 0.451 0.646 1.0 Nb Nb6 1 0.549 0.549 0.354 1.0 Ni Ni7 1 0.584 0.090 0.236 1.0 Ni Ni8 1 0.090 0.090 0.236 1.0 Ni Ni9 1 0.090 0.584 0.236 1.0 Ni Ni10 1 0.416 0.910 0.764 1.0 Ni Ni11 1 0.910 0.910 0.764 1.0 Ni Ni12 1 0.910 0.416 0.764 1.0 [/CIF]

LiMg14HfO15

Pmm2

orthorhombic

LiMg14HfO15 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Hf(1)O5 square pyramids, edges with two equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, and edges with two equivalent Mg(9)O5 square pyramids. The corner-sharing octahedra are not tilted. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), two equivalent O(11), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O5 square pyramids, edges with two equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with two equivalent Mg(9)O5 square pyramids. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to one O(3), two equivalent O(11), and two equivalent O(9) atoms to form MgO5 square pyramids that share corners with two equivalent Mg(1)O6 octahedra, a cornercorner with one Hf(1)O5 square pyramid, corners with two equivalent Mg(2)O5 square pyramids, corners with two equivalent Mg(9)O5 square pyramids, edges with two equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(8)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(10) atoms to form MgO6 octahedra that share corners with two equivalent Mg(4)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, an edgeedge with one Mg(5)O6 octahedra, an edgeedge with one Mg(7)O6 octahedra, an edgeedge with one Mg(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(9)O5 square pyramids, and edges with two equivalent Hf(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-12°. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), one O(8), one O(9), and two equivalent O(11) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O6 octahedra, corners with four equivalent Mg(4)O6 octahedra, an edgeedge with one Mg(5)O6 octahedra, an edgeedge with one Mg(7)O6 octahedra, an edgeedge with one Mg(8)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(2)O5 square pyramids, and edges with two equivalent Mg(9)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth Mg site, Mg(5) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra, corners with two equivalent Mg(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with four equivalent Mg(9)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°. In the sixth Mg site, Mg(6) is bonded in a square co-planar geometry to one O(7), one O(9), and two equivalent O(4) atoms. In the seventh Mg site, Mg(7) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra, corners with two equivalent Mg(7)O6 octahedra, corners with two equivalent Mg(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with four equivalent Mg(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the eighth Mg site, Mg(8) is bonded to one O(7), one O(9), two equivalent O(3), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Mg(7)O6 octahedra, corners with two equivalent Mg(8)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(2)O5 square pyramids, and edges with two equivalent Hf(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the ninth Mg site, Mg(9) is bonded to one O(1), one O(10), one O(11), and two equivalent O(4) atoms to form MgO5 square pyramids that share corners with two equivalent Mg(10)O6 octahedra, a cornercorner with one Mg(2)O5 square pyramid, a cornercorner with one Hf(1)O5 square pyramid, corners with three equivalent Mg(9)O5 square pyramids, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the tenth Mg site, Mg(10) is bonded to one O(10), one O(11), one O(2), one O(3), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with four equivalent Mg(10)O6 octahedra, corners with two equivalent Mg(9)O5 square pyramids, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, edges with two equivalent Mg(8)O6 octahedra, an edgeedge with one Mg(2)O5 square pyramid, and an edgeedge with one Hf(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 1-5°. Hf(1) is bonded to one O(3), two equivalent O(10), and two equivalent O(7) atoms to form HfO5 square pyramids that share corners with two equivalent Li(1)O6 octahedra, a cornercorner with one Mg(2)O5 square pyramid, corners with two equivalent Mg(9)O5 square pyramids, corners with two equivalent Hf(1)O5 square pyramids, edges with two equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(8)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mg(1), two equivalent Mg(5), and two equivalent Mg(9) atoms to form OLiMg5 octahedra that share corners with two equivalent O(1)LiMg5 octahedra, corners with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(6)Li2Mg4 octahedra, edges with two equivalent O(10)LiHfMg4 octahedra, edges with two equivalent O(11)Mg6 octahedra, edges with two equivalent O(8)Mg6 octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(1), one Mg(1), two equivalent Mg(10), and two equivalent Mg(7) atoms to form OLiMg5 octahedra that share corners with two equivalent O(3)HfMg5 octahedra, corners with two equivalent O(1)LiMg5 octahedra, corners with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(6)Li2Mg4 octahedra, edges with two equivalent O(10)LiHfMg4 octahedra, edges with two equivalent O(11)Mg6 octahedra, edges with two equivalent O(8)Mg6 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Mg(2), two equivalent Mg(10), two equivalent Mg(8), and one Hf(1) atom to form OHfMg5 octahedra that share corners with two equivalent O(3)HfMg5 octahedra, corners with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(7)Hf2Mg4 octahedra, edges with two equivalent O(10)LiHfMg4 octahedra, edges with two equivalent O(11)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O(4) is bonded to one Mg(3), one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(9) atoms to form OMg6 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)Mg6 octahedra, an edgeedge with one O(7)Hf2Mg4 octahedra, an edgeedge with one O(6)Li2Mg4 octahedra, an edgeedge with one O(8)Mg6 octahedra, an edgeedge with one O(9)Mg6 octahedra, edges with two equivalent O(10)LiHfMg4 octahedra, edges with two equivalent O(1)LiMg5 octahedra, and edges with two equivalent O(11)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(5) is bonded to one Mg(3), one Mg(4), one Mg(7), one Mg(8), and two equivalent Mg(10) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(5)Mg6 octahedra, an edgeedge with one O(7)Hf2Mg4 octahedra, an edgeedge with one O(6)Li2Mg4 octahedra, an edgeedge with one O(8)Mg6 octahedra, an edgeedge with one O(9)Mg6 octahedra, edges with two equivalent O(3)HfMg5 octahedra, edges with two equivalent O(10)LiHfMg4 octahedra, edges with two equivalent O(2)LiMg5 octahedra, and edges with two equivalent O(11)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to two equivalent Li(1), one Mg(5), one Mg(7), and two equivalent Mg(3) atoms to form OLi2Mg4 octahedra that share corners with two equivalent O(7)Hf2Mg4 octahedra, corners with two equivalent O(6)Li2Mg4 octahedra, corners with two equivalent O(8)Mg6 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(4)Mg6 octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(10)LiHfMg4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the seventh O site, O(7) is bonded to one Mg(6), one Mg(8), two equivalent Mg(3), and two equivalent Hf(1) atoms to form OHf2Mg4 octahedra that share corners with two equivalent O(7)Hf2Mg4 octahedra, corners with two equivalent O(6)Li2Mg4 octahedra, corners with two equivalent O(9)Mg6 octahedra, edges with two equivalent O(3)HfMg5 octahedra, edges with two equivalent O(4)Mg6 octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(10)LiHfMg4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the eighth O site, O(8) is bonded to one Mg(5), one Mg(7), two equivalent Mg(1), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(6)Li2Mg4 octahedra, corners with two equivalent O(8)Mg6 octahedra, corners with two equivalent O(9)Mg6 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(4)Mg6 octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(11)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the ninth O site, O(9) is bonded to one Mg(6), one Mg(8), two equivalent Mg(2), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(7)Hf2Mg4 octahedra, corners with two equivalent O(8)Mg6 octahedra, corners with two equivalent O(9)Mg6 octahedra, edges with two equivalent O(3)HfMg5 octahedra, edges with two equivalent O(4)Mg6 octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(11)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the tenth O site, O(10) is bonded to one Li(1), one Mg(10), one Mg(9), two equivalent Mg(3), and one Hf(1) atom to form OLiHfMg4 octahedra that share corners with two equivalent O(11)Mg6 octahedra, corners with four equivalent O(10)LiHfMg4 octahedra, an edgeedge with one O(3)HfMg5 octahedra, an edgeedge with one O(1)LiMg5 octahedra, an edgeedge with one O(2)LiMg5 octahedra, edges with two equivalent O(7)Hf2Mg4 octahedra, edges with two equivalent O(6)Li2Mg4 octahedra, edges with two equivalent O(4)Mg6 octahedra, and edges with two equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the eleventh O site, O(11) is bonded to one Mg(1), one Mg(10), one Mg(2), one Mg(9), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(10)LiHfMg4 octahedra, corners with four equivalent O(11)Mg6 octahedra, an edgeedge with one O(3)HfMg5 octahedra, an edgeedge with one O(1)LiMg5 octahedra, an edgeedge with one O(2)LiMg5 octahedra, edges with two equivalent O(4)Mg6 octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with two equivalent O(8)Mg6 octahedra, and edges with two equivalent O(9)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.

LiMg14HfO15 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Hf(1)O5 square pyramids, edges with two equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, and edges with two equivalent Mg(9)O5 square pyramids. The corner-sharing octahedra are not tilted. The Li(1)-O(1) bond length is 2.20 Å. The Li(1)-O(2) bond length is 2.20 Å. Both Li(1)-O(10) bond lengths are 2.23 Å. Both Li(1)-O(6) bond lengths are 2.15 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), two equivalent O(11), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O5 square pyramids, edges with two equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with two equivalent Mg(9)O5 square pyramids. The corner-sharing octahedra are not tilted. The Mg(1)-O(1) bond length is 2.08 Å. The Mg(1)-O(2) bond length is 2.08 Å. Both Mg(1)-O(11) bond lengths are 2.17 Å. Both Mg(1)-O(8) bond lengths are 2.15 Å. In the second Mg site, Mg(2) is bonded to one O(3), two equivalent O(11), and two equivalent O(9) atoms to form MgO5 square pyramids that share corners with two equivalent Mg(1)O6 octahedra, a cornercorner with one Hf(1)O5 square pyramid, corners with two equivalent Mg(2)O5 square pyramids, corners with two equivalent Mg(9)O5 square pyramids, edges with two equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(8)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedra are not tilted. The Mg(2)-O(3) bond length is 2.11 Å. Both Mg(2)-O(11) bond lengths are 2.13 Å. Both Mg(2)-O(9) bond lengths are 2.15 Å. In the third Mg site, Mg(3) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(10) atoms to form MgO6 octahedra that share corners with two equivalent Mg(4)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, an edgeedge with one Mg(5)O6 octahedra, an edgeedge with one Mg(7)O6 octahedra, an edgeedge with one Mg(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(9)O5 square pyramids, and edges with two equivalent Hf(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-12°. The Mg(3)-O(4) bond length is 2.13 Å. The Mg(3)-O(5) bond length is 2.14 Å. The Mg(3)-O(6) bond length is 2.01 Å. The Mg(3)-O(7) bond length is 2.29 Å. Both Mg(3)-O(10) bond lengths are 2.16 Å. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), one O(8), one O(9), and two equivalent O(11) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O6 octahedra, corners with four equivalent Mg(4)O6 octahedra, an edgeedge with one Mg(5)O6 octahedra, an edgeedge with one Mg(7)O6 octahedra, an edgeedge with one Mg(8)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(2)O5 square pyramids, and edges with two equivalent Mg(9)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°. The Mg(4)-O(4) bond length is 2.14 Å. The Mg(4)-O(5) bond length is 2.16 Å. The Mg(4)-O(8) bond length is 2.13 Å. The Mg(4)-O(9) bond length is 2.18 Å. Both Mg(4)-O(11) bond lengths are 2.15 Å. In the fifth Mg site, Mg(5) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra, corners with two equivalent Mg(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with four equivalent Mg(9)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°. The Mg(5)-O(6) bond length is 2.11 Å. The Mg(5)-O(8) bond length is 2.19 Å. Both Mg(5)-O(1) bond lengths are 2.15 Å. Both Mg(5)-O(4) bond lengths are 2.11 Å. In the sixth Mg site, Mg(6) is bonded in a square co-planar geometry to one O(7), one O(9), and two equivalent O(4) atoms. The Mg(6)-O(7) bond length is 2.22 Å. The Mg(6)-O(9) bond length is 2.11 Å. Both Mg(6)-O(4) bond lengths are 2.19 Å. In the seventh Mg site, Mg(7) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra, corners with two equivalent Mg(7)O6 octahedra, corners with two equivalent Mg(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with four equivalent Mg(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. The Mg(7)-O(6) bond length is 2.10 Å. The Mg(7)-O(8) bond length is 2.17 Å. Both Mg(7)-O(2) bond lengths are 2.15 Å. Both Mg(7)-O(5) bond lengths are 2.16 Å. In the eighth Mg site, Mg(8) is bonded to one O(7), one O(9), two equivalent O(3), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Mg(7)O6 octahedra, corners with two equivalent Mg(8)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(2)O5 square pyramids, and edges with two equivalent Hf(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 1°. The Mg(8)-O(7) bond length is 2.15 Å. The Mg(8)-O(9) bond length is 2.09 Å. Both Mg(8)-O(3) bond lengths are 2.15 Å. Both Mg(8)-O(5) bond lengths are 2.15 Å. In the ninth Mg site, Mg(9) is bonded to one O(1), one O(10), one O(11), and two equivalent O(4) atoms to form MgO5 square pyramids that share corners with two equivalent Mg(10)O6 octahedra, a cornercorner with one Mg(2)O5 square pyramid, a cornercorner with one Hf(1)O5 square pyramid, corners with three equivalent Mg(9)O5 square pyramids, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. The Mg(9)-O(1) bond length is 2.06 Å. The Mg(9)-O(10) bond length is 2.18 Å. The Mg(9)-O(11) bond length is 2.12 Å. Both Mg(9)-O(4) bond lengths are 2.15 Å. In the tenth Mg site, Mg(10) is bonded to one O(10), one O(11), one O(2), one O(3), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with four equivalent Mg(10)O6 octahedra, corners with two equivalent Mg(9)O5 square pyramids, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, edges with two equivalent Mg(8)O6 octahedra, an edgeedge with one Mg(2)O5 square pyramid, and an edgeedge with one Hf(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 1-5°. The Mg(10)-O(10) bond length is 2.17 Å. The Mg(10)-O(11) bond length is 2.11 Å. The Mg(10)-O(2) bond length is 2.08 Å. The Mg(10)-O(3) bond length is 2.23 Å. Both Mg(10)-O(5) bond lengths are 2.15 Å. Hf(1) is bonded to one O(3), two equivalent O(10), and two equivalent O(7) atoms to form HfO5 square pyramids that share corners with two equivalent Li(1)O6 octahedra, a cornercorner with one Mg(2)O5 square pyramid, corners with two equivalent Mg(9)O5 square pyramids, corners with two equivalent Hf(1)O5 square pyramids, edges with two equivalent Mg(10)O6 octahedra, edges with two equivalent Mg(8)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. The Hf(1)-O(3) bond length is 2.25 Å. Both Hf(1)-O(10) bond lengths are 2.07 Å. Both Hf(1)-O(7) bond lengths are 2.15 Å. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mg(1), two equivalent Mg(5), and two equivalent Mg(9) atoms to form OLiMg5 octahedra that share corners with two equivalent O(1)LiMg5 octahedra, corners with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(6)Li2Mg4 octahedra, edges with two equivalent O(10)LiHfMg4 octahedra, edges with two equivalent O(11)Mg6 octahedra, edges with two equivalent O(8)Mg6 octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(1), one Mg(1), two equivalent Mg(10), and two equivalent Mg(7) atoms to form OLiMg5 octahedra that share corners with two equivalent O(3)HfMg5 octahedra, corners with two equivalent O(1)LiMg5 octahedra, corners with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(6)Li2Mg4 octahedra, edges with two equivalent O(10)LiHfMg4 octahedra, edges with two equivalent O(11)Mg6 octahedra, edges with two equivalent O(8)Mg6 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Mg(2), two equivalent Mg(10), two equivalent Mg(8), and one Hf(1) atom to form OHfMg5 octahedra that share corners with two equivalent O(3)HfMg5 octahedra, corners with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(7)Hf2Mg4 octahedra, edges with two equivalent O(10)LiHfMg4 octahedra, edges with two equivalent O(11)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O(4) is bonded to one Mg(3), one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(9) atoms to form OMg6 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)Mg6 octahedra, an edgeedge with one O(7)Hf2Mg4 octahedra, an edgeedge with one O(6)Li2Mg4 octahedra, an edgeedge with one O(8)Mg6 octahedra, an edgeedge with one O(9)Mg6 octahedra, edges with two equivalent O(10)LiHfMg4 octahedra, edges with two equivalent O(1)LiMg5 octahedra, and edges with two equivalent O(11)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(5) is bonded to one Mg(3), one Mg(4), one Mg(7), one Mg(8), and two equivalent Mg(10) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(5)Mg6 octahedra, an edgeedge with one O(7)Hf2Mg4 octahedra, an edgeedge with one O(6)Li2Mg4 octahedra, an edgeedge with one O(8)Mg6 octahedra, an edgeedge with one O(9)Mg6 octahedra, edges with two equivalent O(3)HfMg5 octahedra, edges with two equivalent O(10)LiHfMg4 octahedra, edges with two equivalent O(2)LiMg5 octahedra, and edges with two equivalent O(11)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to two equivalent Li(1), one Mg(5), one Mg(7), and two equivalent Mg(3) atoms to form OLi2Mg4 octahedra that share corners with two equivalent O(7)Hf2Mg4 octahedra, corners with two equivalent O(6)Li2Mg4 octahedra, corners with two equivalent O(8)Mg6 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(4)Mg6 octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(10)LiHfMg4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the seventh O site, O(7) is bonded to one Mg(6), one Mg(8), two equivalent Mg(3), and two equivalent Hf(1) atoms to form OHf2Mg4 octahedra that share corners with two equivalent O(7)Hf2Mg4 octahedra, corners with two equivalent O(6)Li2Mg4 octahedra, corners with two equivalent O(9)Mg6 octahedra, edges with two equivalent O(3)HfMg5 octahedra, edges with two equivalent O(4)Mg6 octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(10)LiHfMg4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the eighth O site, O(8) is bonded to one Mg(5), one Mg(7), two equivalent Mg(1), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(6)Li2Mg4 octahedra, corners with two equivalent O(8)Mg6 octahedra, corners with two equivalent O(9)Mg6 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(4)Mg6 octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(11)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the ninth O site, O(9) is bonded to one Mg(6), one Mg(8), two equivalent Mg(2), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(7)Hf2Mg4 octahedra, corners with two equivalent O(8)Mg6 octahedra, corners with two equivalent O(9)Mg6 octahedra, edges with two equivalent O(3)HfMg5 octahedra, edges with two equivalent O(4)Mg6 octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(11)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the tenth O site, O(10) is bonded to one Li(1), one Mg(10), one Mg(9), two equivalent Mg(3), and one Hf(1) atom to form OLiHfMg4 octahedra that share corners with two equivalent O(11)Mg6 octahedra, corners with four equivalent O(10)LiHfMg4 octahedra, an edgeedge with one O(3)HfMg5 octahedra, an edgeedge with one O(1)LiMg5 octahedra, an edgeedge with one O(2)LiMg5 octahedra, edges with two equivalent O(7)Hf2Mg4 octahedra, edges with two equivalent O(6)Li2Mg4 octahedra, edges with two equivalent O(4)Mg6 octahedra, and edges with two equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the eleventh O site, O(11) is bonded to one Mg(1), one Mg(10), one Mg(2), one Mg(9), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(10)LiHfMg4 octahedra, corners with four equivalent O(11)Mg6 octahedra, an edgeedge with one O(3)HfMg5 octahedra, an edgeedge with one O(1)LiMg5 octahedra, an edgeedge with one O(2)LiMg5 octahedra, edges with two equivalent O(4)Mg6 octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with two equivalent O(8)Mg6 octahedra, and edges with two equivalent O(9)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.

[CIF] data_LiHfMg14O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.568 _cell_length_b 8.613 _cell_length_c 4.293 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfMg14O15 _chemical_formula_sum 'Li1 Hf1 Mg14 O15' _cell_volume 316.826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 1.000 0.000 0.000 1.0 Hf Hf1 1 0.008 0.500 0.000 1.0 Mg Mg2 1 0.500 0.000 0.000 1.0 Mg Mg3 1 0.500 0.500 0.000 1.0 Mg Mg4 1 0.001 0.234 0.500 1.0 Mg Mg5 1 0.001 0.766 0.500 1.0 Mg Mg6 1 0.499 0.247 0.500 1.0 Mg Mg7 1 0.499 0.753 0.500 1.0 Mg Mg8 1 0.246 0.000 0.500 1.0 Mg Mg9 1 0.253 0.500 0.500 1.0 Mg Mg10 1 0.754 0.000 0.500 1.0 Mg Mg11 1 0.744 0.500 0.500 1.0 Mg Mg12 1 0.254 0.239 0.000 1.0 Mg Mg13 1 0.254 0.761 0.000 1.0 Mg Mg14 1 0.747 0.242 0.000 1.0 Mg Mg15 1 0.747 0.758 0.000 1.0 O O16 1 0.257 0.000 0.000 1.0 O O17 1 0.743 0.000 0.000 1.0 O O18 1 0.746 0.500 0.000 1.0 O O19 1 0.250 0.245 0.500 1.0 O O20 1 0.250 0.755 0.500 1.0 O O21 1 0.751 0.251 0.500 1.0 O O22 1 0.751 0.749 0.500 1.0 O O23 1 0.999 0.000 0.500 1.0 O O24 1 0.995 0.500 0.500 1.0 O O25 1 0.501 0.000 0.500 1.0 O O26 1 0.500 0.500 0.500 1.0 O O27 1 1.000 0.259 0.000 1.0 O O28 1 1.000 0.741 0.000 1.0 O O29 1 0.500 0.252 0.000 1.0 O O30 1 0.500 0.748 0.000 1.0 [/CIF]

Ca(PdP)2

I4/mmm

tetragonal

Ca(PdP)2 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 16-coordinate geometry to eight equivalent Pd(1) and eight equivalent P(1) atoms. Pd(1) is bonded to four equivalent Ca(1) and four equivalent P(1) atoms to form a mixture of distorted edge, corner, and face-sharing PdCa4P4 cuboctahedra. P(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), four equivalent Pd(1), and one P(1) atom.

Ca(PdP)2 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 16-coordinate geometry to eight equivalent Pd(1) and eight equivalent P(1) atoms. All Ca(1)-Pd(1) bond lengths are 3.19 Å. All Ca(1)-P(1) bond lengths are 3.13 Å. Pd(1) is bonded to four equivalent Ca(1) and four equivalent P(1) atoms to form a mixture of distorted edge, corner, and face-sharing PdCa4P4 cuboctahedra. All Pd(1)-P(1) bond lengths are 2.47 Å. P(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), four equivalent Pd(1), and one P(1) atom. The P(1)-P(1) bond length is 2.16 Å.

[CIF] data_Ca(PPd)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.155 _cell_length_b 4.155 _cell_length_c 5.658 _cell_angle_alpha 111.544 _cell_angle_beta 111.544 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(PPd)2 _chemical_formula_sum 'Ca1 P2 Pd2' _cell_volume 83.496 _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 0.000 0.000 0.000 1.0 P P1 1 0.612 0.612 0.224 1.0 P P2 1 0.388 0.388 0.776 1.0 Pd Pd3 1 0.250 0.750 0.500 1.0 Pd Pd4 1 0.750 0.250 0.500 1.0 [/CIF]

RbDy(MoO4)2

Pbcn

orthorhombic

RbDy(MoO4)2 crystallizes in the orthorhombic Pbcn space group. Rb(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(1) atoms. Dy(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Dy(1) and one Mo(1) atom. In the second O site, O(4) is bonded in a 2-coordinate geometry to one Rb(1), one Dy(1), and one Mo(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Rb(1) and one Mo(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one Mo(1) atom.

RbDy(MoO4)2 crystallizes in the orthorhombic Pbcn space group. Rb(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(1) atoms. Both Rb(1)-O(4) bond lengths are 3.01 Å. There are two shorter (2.80 Å) and two longer (2.89 Å) Rb(1)-O(1) bond lengths. Dy(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. Both Dy(1)-O(2) bond lengths are 2.32 Å. Both Dy(1)-O(4) bond lengths are 2.30 Å. There are two shorter (2.44 Å) and two longer (2.56 Å) Dy(1)-O(3) bond lengths. Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Mo(1)-O(1) bond length is 1.75 Å. The Mo(1)-O(2) bond length is 1.80 Å. The Mo(1)-O(3) bond length is 1.87 Å. The Mo(1)-O(4) bond length is 1.82 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Dy(1) and one Mo(1) atom. In the second O site, O(4) is bonded in a 2-coordinate geometry to one Rb(1), one Dy(1), and one Mo(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Rb(1) and one Mo(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one Mo(1) atom.

[CIF] data_RbDy(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.142 _cell_length_b 8.178 _cell_length_c 18.851 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbDy(MoO4)2 _chemical_formula_sum 'Rb4 Dy4 Mo8 O32' _cell_volume 792.685 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.000 0.750 0.770 1.0 Rb Rb1 1 0.000 0.250 0.230 1.0 Rb Rb2 1 0.500 0.250 0.730 1.0 Rb Rb3 1 0.500 0.750 0.270 1.0 Dy Dy4 1 0.000 0.750 0.006 1.0 Dy Dy5 1 0.000 0.250 0.994 1.0 Dy Dy6 1 0.500 0.250 0.494 1.0 Dy Dy7 1 0.500 0.750 0.506 1.0 Mo Mo8 1 0.023 0.516 0.401 1.0 Mo Mo9 1 0.977 0.484 0.599 1.0 Mo Mo10 1 0.477 0.016 0.099 1.0 Mo Mo11 1 0.977 0.984 0.401 1.0 Mo Mo12 1 0.523 0.984 0.901 1.0 Mo Mo13 1 0.023 0.016 0.599 1.0 Mo Mo14 1 0.523 0.484 0.099 1.0 Mo Mo15 1 0.477 0.516 0.901 1.0 O O16 1 0.098 0.974 0.314 1.0 O O17 1 0.902 0.026 0.686 1.0 O O18 1 0.402 0.474 0.186 1.0 O O19 1 0.902 0.526 0.314 1.0 O O20 1 0.598 0.526 0.814 1.0 O O21 1 0.098 0.474 0.686 1.0 O O22 1 0.598 0.026 0.186 1.0 O O23 1 0.402 0.974 0.814 1.0 O O24 1 0.268 0.839 0.097 1.0 O O25 1 0.732 0.161 0.903 1.0 O O26 1 0.232 0.339 0.403 1.0 O O27 1 0.732 0.661 0.097 1.0 O O28 1 0.768 0.661 0.597 1.0 O O29 1 0.268 0.339 0.903 1.0 O O30 1 0.768 0.161 0.403 1.0 O O31 1 0.232 0.839 0.597 1.0 O O32 1 0.247 0.505 0.035 1.0 O O33 1 0.753 0.495 0.965 1.0 O O34 1 0.253 0.005 0.465 1.0 O O35 1 0.753 0.995 0.035 1.0 O O36 1 0.747 0.995 0.535 1.0 O O37 1 0.247 0.005 0.965 1.0 O O38 1 0.747 0.495 0.465 1.0 O O39 1 0.253 0.505 0.535 1.0 O O40 1 0.242 0.689 0.410 1.0 O O41 1 0.758 0.311 0.590 1.0 O O42 1 0.258 0.189 0.090 1.0 O O43 1 0.758 0.811 0.410 1.0 O O44 1 0.742 0.811 0.910 1.0 O O45 1 0.242 0.189 0.590 1.0 O O46 1 0.742 0.311 0.090 1.0 O O47 1 0.258 0.689 0.910 1.0 [/CIF]

Ca3NdMn2O8

P4mm

tetragonal

Ca3NdMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(6), four equivalent O(1), and four equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(5) atoms. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(2), and four equivalent O(6) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(5), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(5), and four equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Mn site, Mn(2) is bonded to one O(3), one O(6), and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(1)Ca4Mn2 octahedra, corners with two equivalent O(6)Ca5Mn octahedra, corners with two equivalent O(3)CaNd4Mn octahedra, corners with four equivalent O(5)Ca4NdMn octahedra, corners with four equivalent O(4)Ca5Mn octahedra, edges with two equivalent O(1)Ca4Mn2 octahedra, faces with two equivalent O(5)Ca4NdMn octahedra, faces with two equivalent O(4)Ca5Mn octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. In the second O site, O(2) is bonded to two equivalent Ca(3), two equivalent Nd(1), and two equivalent Mn(2) atoms to form distorted OCa2Nd2Mn2 octahedra that share corners with two equivalent O(2)Ca2Nd2Mn2 octahedra, corners with two equivalent O(5)Ca4NdMn octahedra, corners with two equivalent O(4)Ca5Mn octahedra, corners with four equivalent O(6)Ca5Mn octahedra, corners with four equivalent O(3)CaNd4Mn octahedra, edges with two equivalent O(2)Ca2Nd2Mn2 octahedra, faces with two equivalent O(6)Ca5Mn octahedra, faces with two equivalent O(3)CaNd4Mn octahedra, and faces with four equivalent O(2)Ca2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 7-56°. In the third O site, O(3) is bonded to one Ca(2), four equivalent Nd(1), and one Mn(2) atom to form distorted OCaNd4Mn octahedra that share a cornercorner with one O(6)Ca5Mn octahedra, corners with four equivalent O(1)Ca4Mn2 octahedra, corners with four equivalent O(3)CaNd4Mn octahedra, corners with eight equivalent O(2)Ca2Nd2Mn2 octahedra, edges with four equivalent O(5)Ca4NdMn octahedra, edges with four equivalent O(3)CaNd4Mn octahedra, and faces with four equivalent O(2)Ca2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fourth O site, O(4) is bonded to one Ca(3), four equivalent Ca(1), and one Mn(1) atom to form distorted OCa5Mn octahedra that share a cornercorner with one O(5)Ca4NdMn octahedra, corners with four equivalent O(2)Ca2Nd2Mn2 octahedra, corners with four equivalent O(4)Ca5Mn octahedra, corners with eight equivalent O(1)Ca4Mn2 octahedra, edges with four equivalent O(4)Ca5Mn octahedra, edges with four equivalent O(6)Ca5Mn octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fifth O site, O(5) is bonded to four equivalent Ca(2), one Nd(1), and one Mn(1) atom to form distorted OCa4NdMn octahedra that share a cornercorner with one O(4)Ca5Mn octahedra, corners with four equivalent O(2)Ca2Nd2Mn2 octahedra, corners with four equivalent O(5)Ca4NdMn octahedra, corners with eight equivalent O(1)Ca4Mn2 octahedra, edges with four equivalent O(5)Ca4NdMn octahedra, edges with four equivalent O(3)CaNd4Mn octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. In the sixth O site, O(6) is bonded to one Ca(1), four equivalent Ca(3), and one Mn(2) atom to form distorted OCa5Mn octahedra that share a cornercorner with one O(3)CaNd4Mn octahedra, corners with four equivalent O(1)Ca4Mn2 octahedra, corners with four equivalent O(6)Ca5Mn octahedra, corners with eight equivalent O(2)Ca2Nd2Mn2 octahedra, edges with four equivalent O(4)Ca5Mn octahedra, edges with four equivalent O(6)Ca5Mn octahedra, and faces with four equivalent O(2)Ca2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°.

Ca3NdMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(6), four equivalent O(1), and four equivalent O(4) atoms. The Ca(1)-O(6) bond length is 2.29 Å. All Ca(1)-O(1) bond lengths are 2.57 Å. All Ca(1)-O(4) bond lengths are 2.74 Å. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(5) atoms. The Ca(2)-O(3) bond length is 2.35 Å. All Ca(2)-O(1) bond lengths are 2.50 Å. All Ca(2)-O(5) bond lengths are 2.76 Å. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(2), and four equivalent O(6) atoms. The Ca(3)-O(4) bond length is 2.19 Å. All Ca(3)-O(2) bond lengths are 2.66 Å. All Ca(3)-O(6) bond lengths are 2.73 Å. Nd(1) is bonded in a 9-coordinate geometry to one O(5), four equivalent O(2), and four equivalent O(3) atoms. The Nd(1)-O(5) bond length is 2.25 Å. All Nd(1)-O(2) bond lengths are 2.53 Å. All Nd(1)-O(3) bond lengths are 2.74 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(5), and four equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. The Mn(1)-O(4) bond length is 1.94 Å. The Mn(1)-O(5) bond length is 2.02 Å. All Mn(1)-O(1) bond lengths are 1.93 Å. In the second Mn site, Mn(2) is bonded to one O(3), one O(6), and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 7°. The Mn(2)-O(3) bond length is 2.06 Å. The Mn(2)-O(6) bond length is 1.91 Å. All Mn(2)-O(2) bond lengths are 1.93 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(1)Ca4Mn2 octahedra, corners with two equivalent O(6)Ca5Mn octahedra, corners with two equivalent O(3)CaNd4Mn octahedra, corners with four equivalent O(5)Ca4NdMn octahedra, corners with four equivalent O(4)Ca5Mn octahedra, edges with two equivalent O(1)Ca4Mn2 octahedra, faces with two equivalent O(5)Ca4NdMn octahedra, faces with two equivalent O(4)Ca5Mn octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. In the second O site, O(2) is bonded to two equivalent Ca(3), two equivalent Nd(1), and two equivalent Mn(2) atoms to form distorted OCa2Nd2Mn2 octahedra that share corners with two equivalent O(2)Ca2Nd2Mn2 octahedra, corners with two equivalent O(5)Ca4NdMn octahedra, corners with two equivalent O(4)Ca5Mn octahedra, corners with four equivalent O(6)Ca5Mn octahedra, corners with four equivalent O(3)CaNd4Mn octahedra, edges with two equivalent O(2)Ca2Nd2Mn2 octahedra, faces with two equivalent O(6)Ca5Mn octahedra, faces with two equivalent O(3)CaNd4Mn octahedra, and faces with four equivalent O(2)Ca2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 7-56°. In the third O site, O(3) is bonded to one Ca(2), four equivalent Nd(1), and one Mn(2) atom to form distorted OCaNd4Mn octahedra that share a cornercorner with one O(6)Ca5Mn octahedra, corners with four equivalent O(1)Ca4Mn2 octahedra, corners with four equivalent O(3)CaNd4Mn octahedra, corners with eight equivalent O(2)Ca2Nd2Mn2 octahedra, edges with four equivalent O(5)Ca4NdMn octahedra, edges with four equivalent O(3)CaNd4Mn octahedra, and faces with four equivalent O(2)Ca2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fourth O site, O(4) is bonded to one Ca(3), four equivalent Ca(1), and one Mn(1) atom to form distorted OCa5Mn octahedra that share a cornercorner with one O(5)Ca4NdMn octahedra, corners with four equivalent O(2)Ca2Nd2Mn2 octahedra, corners with four equivalent O(4)Ca5Mn octahedra, corners with eight equivalent O(1)Ca4Mn2 octahedra, edges with four equivalent O(4)Ca5Mn octahedra, edges with four equivalent O(6)Ca5Mn octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fifth O site, O(5) is bonded to four equivalent Ca(2), one Nd(1), and one Mn(1) atom to form distorted OCa4NdMn octahedra that share a cornercorner with one O(4)Ca5Mn octahedra, corners with four equivalent O(2)Ca2Nd2Mn2 octahedra, corners with four equivalent O(5)Ca4NdMn octahedra, corners with eight equivalent O(1)Ca4Mn2 octahedra, edges with four equivalent O(5)Ca4NdMn octahedra, edges with four equivalent O(3)CaNd4Mn octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. In the sixth O site, O(6) is bonded to one Ca(1), four equivalent Ca(3), and one Mn(2) atom to form distorted OCa5Mn octahedra that share a cornercorner with one O(3)CaNd4Mn octahedra, corners with four equivalent O(1)Ca4Mn2 octahedra, corners with four equivalent O(6)Ca5Mn octahedra, corners with eight equivalent O(2)Ca2Nd2Mn2 octahedra, edges with four equivalent O(4)Ca5Mn octahedra, edges with four equivalent O(6)Ca5Mn octahedra, and faces with four equivalent O(2)Ca2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°.

[CIF] data_Ca3NdMn2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.858 _cell_length_b 3.858 _cell_length_c 11.882 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3NdMn2O8 _chemical_formula_sum 'Ca3 Nd1 Mn2 O8' _cell_volume 176.849 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.500 0.500 0.859 1.0 Ca Ca1 1 0.500 0.500 0.135 1.0 Ca Ca2 1 0.000 0.000 0.650 1.0 Nd Nd3 1 0.000 0.000 0.357 1.0 Mn Mn4 1 0.000 0.000 0.998 1.0 Mn Mn5 1 0.500 0.500 0.506 1.0 O O6 1 0.000 0.500 0.001 1.0 O O7 1 0.500 0.000 0.495 1.0 O O8 1 0.500 0.000 0.001 1.0 O O9 1 0.000 0.500 0.495 1.0 O O10 1 0.500 0.500 0.332 1.0 O O11 1 0.000 0.000 0.835 1.0 O O12 1 0.000 0.000 0.168 1.0 O O13 1 0.500 0.500 0.666 1.0 [/CIF]

Mg2Cr3InS8

R-3m

trigonal

Mg2Cr3InS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. In(1) is bonded to six equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Cr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1) and three equivalent Cr(1) atoms to form distorted corner-sharing SMgCr3 trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Cr(1), and one In(1) atom.

Mg2Cr3InS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. The Mg(1)-S(1) bond length is 2.52 Å. All Mg(1)-S(2) bond lengths are 2.44 Å. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Both Cr(1)-S(1) bond lengths are 2.46 Å. All Cr(1)-S(2) bond lengths are 2.43 Å. In(1) is bonded to six equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Cr(1)S6 octahedra. All In(1)-S(2) bond lengths are 2.61 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1) and three equivalent Cr(1) atoms to form distorted corner-sharing SMgCr3 trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Cr(1), and one In(1) atom.

[CIF] data_Mg2Cr3InS8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.387 _cell_length_b 7.387 _cell_length_c 7.387 _cell_angle_alpha 59.247 _cell_angle_beta 59.244 _cell_angle_gamma 59.244 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Cr3InS8 _chemical_formula_sum 'Mg2 Cr3 In1 S8' _cell_volume 280.132 _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 0.875 0.875 0.875 1.0 Mg Mg1 1 0.125 0.125 0.125 1.0 Cr Cr2 1 0.500 0.500 0.000 1.0 Cr Cr3 1 0.000 0.500 0.500 1.0 Cr Cr4 1 0.500 1.000 0.500 1.0 In In5 1 0.500 0.500 0.500 1.0 S S6 1 0.736 0.736 0.736 1.0 S S7 1 0.250 0.250 0.717 1.0 S S8 1 0.250 0.717 0.250 1.0 S S9 1 0.717 0.250 0.250 1.0 S S10 1 0.750 0.283 0.750 1.0 S S11 1 0.283 0.750 0.750 1.0 S S12 1 0.264 0.264 0.264 1.0 S S13 1 0.750 0.750 0.283 1.0 [/CIF]

Fe3CoCu2(PO4)6

R3

trigonal

Fe3CoCu2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Co(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-49°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-48°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Co(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom.

Fe3CoCu2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Fe(1)-O(4) bond lengths are 2.06 Å. All Fe(1)-O(8) bond lengths are 1.94 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Fe(2)-O(2) bond lengths are 2.02 Å. All Fe(2)-O(5) bond lengths are 1.92 Å. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Fe(3)-O(1) bond lengths are 1.91 Å. All Fe(3)-O(7) bond lengths are 2.04 Å. Co(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Co(1)-O(3) bond lengths are 1.89 Å. All Co(1)-O(6) bond lengths are 1.92 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. All Cu(1)-O(2) bond lengths are 2.21 Å. All Cu(1)-O(6) bond lengths are 2.17 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. All Cu(2)-O(4) bond lengths are 2.16 Å. All Cu(2)-O(7) bond lengths are 2.16 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-49°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-48°. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) 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 1.52 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Co(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom.

[CIF] data_Fe3CoCu2(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.478 _cell_length_b 8.522 _cell_length_c 8.522 _cell_angle_alpha 60.000 _cell_angle_beta 59.828 _cell_angle_gamma 59.828 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3CoCu2(PO4)6 _chemical_formula_sum 'Fe3 Co1 Cu2 P6 O24' _cell_volume 434.302 _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 0.066 0.645 0.645 1.0 Fe Fe1 1 0.430 0.857 0.857 1.0 Fe Fe2 1 0.931 0.356 0.356 1.0 Co Co3 1 0.578 0.141 0.141 1.0 Cu Cu4 1 0.998 0.001 0.001 1.0 Cu Cu5 1 0.499 0.500 0.500 1.0 P P6 1 0.254 0.249 0.537 1.0 P P7 1 0.254 0.960 0.249 1.0 P P8 1 0.254 0.537 0.960 1.0 P P9 1 0.746 0.455 0.046 1.0 P P10 1 0.746 0.046 0.754 1.0 P P11 1 0.746 0.754 0.455 1.0 O O12 1 0.068 0.115 0.312 1.0 O O13 1 0.068 0.505 0.115 1.0 O O14 1 0.068 0.312 0.505 1.0 O O15 1 0.233 0.085 0.736 1.0 O O16 1 0.439 0.192 0.375 1.0 O O17 1 0.273 0.413 0.554 1.0 O O18 1 0.233 0.946 0.085 1.0 O O19 1 0.273 0.760 0.413 1.0 O O20 1 0.563 0.615 0.009 1.0 O O21 1 0.273 0.554 0.760 1.0 O O22 1 0.763 0.256 0.058 1.0 O O23 1 0.563 0.009 0.813 1.0 O O24 1 0.439 0.994 0.192 1.0 O O25 1 0.233 0.736 0.946 1.0 O O26 1 0.728 0.438 0.244 1.0 O O27 1 0.439 0.375 0.994 1.0 O O28 1 0.728 0.244 0.590 1.0 O O29 1 0.763 0.058 0.922 1.0 O O30 1 0.728 0.590 0.438 1.0 O O31 1 0.563 0.813 0.615 1.0 O O32 1 0.763 0.922 0.256 1.0 O O33 1 0.931 0.695 0.488 1.0 O O34 1 0.931 0.488 0.887 1.0 O O35 1 0.931 0.887 0.695 1.0 [/CIF]

CaYNb2O7

Imma

orthorhombic

CaYNb2O7 crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent Ca(1)O8 hexagonal bipyramids, edges with four equivalent Y(1)O8 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Nb(2)O6 octahedra. Y(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent Y(1)O8 hexagonal bipyramids, edges with four equivalent Ca(1)O8 hexagonal bipyramids, edges with two equivalent Nb(2)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, edges with two equivalent Ca(1)O8 hexagonal bipyramids, and edges with four equivalent Y(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 49-54°. In the second Nb site, Nb(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Y(1)O8 hexagonal bipyramids, and edges with four equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Y(1) atoms to form OCa2Y2 tetrahedra that share corners with two equivalent O(3)Y2Nb2 tetrahedra, corners with four equivalent O(1)Ca2Y2 tetrahedra, corners with eight equivalent O(4)CaYNb2 tetrahedra, an edgeedge with one O(3)Y2Nb2 tetrahedra, and edges with four equivalent O(4)CaYNb2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Nb(2) atoms. In the third O site, O(3) is bonded to two equivalent Y(1) and two equivalent Nb(1) atoms to form distorted OY2Nb2 tetrahedra that share corners with two equivalent O(1)Ca2Y2 tetrahedra, corners with four equivalent O(3)Y2Nb2 tetrahedra, corners with eight equivalent O(4)CaYNb2 tetrahedra, an edgeedge with one O(1)Ca2Y2 tetrahedra, and edges with four equivalent O(4)CaYNb2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Y(1), one Nb(1), and one Nb(2) atom to form distorted OCaYNb2 tetrahedra that share corners with two equivalent O(1)Ca2Y2 tetrahedra, corners with two equivalent O(3)Y2Nb2 tetrahedra, corners with eight equivalent O(4)CaYNb2 tetrahedra, an edgeedge with one O(1)Ca2Y2 tetrahedra, an edgeedge with one O(3)Y2Nb2 tetrahedra, and edges with two equivalent O(4)CaYNb2 tetrahedra.

CaYNb2O7 crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent Ca(1)O8 hexagonal bipyramids, edges with four equivalent Y(1)O8 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Nb(2)O6 octahedra. Both Ca(1)-O(1) bond lengths are 2.30 Å. Both Ca(1)-O(2) bond lengths are 2.64 Å. All Ca(1)-O(4) bond lengths are 2.61 Å. Y(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent Y(1)O8 hexagonal bipyramids, edges with four equivalent Ca(1)O8 hexagonal bipyramids, edges with two equivalent Nb(2)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. Both Y(1)-O(1) bond lengths are 2.24 Å. Both Y(1)-O(3) bond lengths are 2.53 Å. All Y(1)-O(4) bond lengths are 2.53 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, edges with two equivalent Ca(1)O8 hexagonal bipyramids, and edges with four equivalent Y(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 49-54°. Both Nb(1)-O(3) bond lengths are 2.05 Å. All Nb(1)-O(4) bond lengths are 2.05 Å. In the second Nb site, Nb(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Y(1)O8 hexagonal bipyramids, and edges with four equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-49°. Both Nb(2)-O(2) bond lengths are 2.01 Å. All Nb(2)-O(4) bond lengths are 2.02 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Y(1) atoms to form OCa2Y2 tetrahedra that share corners with two equivalent O(3)Y2Nb2 tetrahedra, corners with four equivalent O(1)Ca2Y2 tetrahedra, corners with eight equivalent O(4)CaYNb2 tetrahedra, an edgeedge with one O(3)Y2Nb2 tetrahedra, and edges with four equivalent O(4)CaYNb2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Nb(2) atoms. In the third O site, O(3) is bonded to two equivalent Y(1) and two equivalent Nb(1) atoms to form distorted OY2Nb2 tetrahedra that share corners with two equivalent O(1)Ca2Y2 tetrahedra, corners with four equivalent O(3)Y2Nb2 tetrahedra, corners with eight equivalent O(4)CaYNb2 tetrahedra, an edgeedge with one O(1)Ca2Y2 tetrahedra, and edges with four equivalent O(4)CaYNb2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Y(1), one Nb(1), and one Nb(2) atom to form distorted OCaYNb2 tetrahedra that share corners with two equivalent O(1)Ca2Y2 tetrahedra, corners with two equivalent O(3)Y2Nb2 tetrahedra, corners with eight equivalent O(4)CaYNb2 tetrahedra, an edgeedge with one O(1)Ca2Y2 tetrahedra, an edgeedge with one O(3)Y2Nb2 tetrahedra, and edges with two equivalent O(4)CaYNb2 tetrahedra.

[CIF] data_CaYNb2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.428 _cell_length_b 7.428 _cell_length_c 7.428 _cell_angle_alpha 121.005 _cell_angle_beta 119.441 _cell_angle_gamma 89.620 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYNb2O7 _chemical_formula_sum 'Ca2 Y2 Nb4 O14' _cell_volume 288.730 _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 0.500 0.500 1.0 Ca Ca1 1 0.500 0.000 0.000 1.0 Y Y2 1 0.500 0.500 0.000 1.0 Y Y3 1 0.000 0.500 0.500 1.0 Nb Nb4 1 0.000 0.000 0.500 1.0 Nb Nb5 1 0.000 0.500 0.000 1.0 Nb Nb6 1 0.000 0.000 0.000 1.0 Nb Nb7 1 0.500 0.000 0.500 1.0 O O8 1 0.367 0.617 0.750 1.0 O O9 1 0.633 0.383 0.250 1.0 O O10 1 0.319 0.069 0.250 1.0 O O11 1 0.911 0.661 0.250 1.0 O O12 1 0.330 0.670 0.247 1.0 O O13 1 0.923 0.083 0.253 1.0 O O14 1 0.330 0.083 0.660 1.0 O O15 1 0.923 0.670 0.840 1.0 O O16 1 0.681 0.931 0.750 1.0 O O17 1 0.089 0.339 0.750 1.0 O O18 1 0.670 0.330 0.753 1.0 O O19 1 0.077 0.917 0.747 1.0 O O20 1 0.670 0.917 0.340 1.0 O O21 1 0.077 0.330 0.160 1.0 [/CIF]

Na4MgV2O6

P1

triclinic

Na4MgV2O6 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Na site, Na(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the fourth Na site, Na(4) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form distorted NaO4 trigonal pyramids that share a cornercorner with one Mg(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, and an edgeedge with one Mg(1)O4 tetrahedra. Mg(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MgO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, a cornercorner with one Na(4)O4 trigonal pyramid, and an edgeedge with one Na(4)O4 trigonal pyramid. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, and corners with three equivalent Na(4)O4 trigonal pyramids. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent Na(4)O4 trigonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Mg(1), and one V(1) atom. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Na(3), one Mg(1), and one V(2) atom to form distorted ONa3MgV trigonal bipyramids that share a cornercorner with one O(3)Na3MgV square pyramid, corners with three equivalent O(5)Na2V2 trigonal pyramids, and an edgeedge with one O(3)Na3MgV square pyramid. In the third O site, O(3) is bonded to one Na(1), one Na(3), one Na(4), one Mg(1), and one V(1) atom to form distorted ONa3MgV square pyramids that share a cornercorner with one O(2)Na3MgV trigonal bipyramid, an edgeedge with one O(2)Na3MgV trigonal bipyramid, and an edgeedge with one O(5)Na2V2 trigonal pyramid. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Mg(1), and one V(2) atom. In the fifth O site, O(5) is bonded to one Na(2), one Na(3), one V(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing ONa2V2 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one V(1), and one V(2) atom.

Na4MgV2O6 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. The Na(1)-O(1) bond length is 2.33 Å. The Na(1)-O(2) bond length is 2.27 Å. The Na(1)-O(3) bond length is 2.20 Å. The Na(1)-O(6) bond length is 2.27 Å. In the second Na site, Na(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(4), and one O(5) atom. The Na(2)-O(1) bond length is 2.32 Å. The Na(2)-O(2) bond length is 2.42 Å. The Na(2)-O(4) bond length is 2.34 Å. The Na(2)-O(5) bond length is 2.25 Å. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. The Na(3)-O(2) bond length is 2.49 Å. The Na(3)-O(3) bond length is 2.27 Å. The Na(3)-O(4) bond length is 2.31 Å. The Na(3)-O(5) bond length is 2.48 Å. In the fourth Na site, Na(4) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form distorted NaO4 trigonal pyramids that share a cornercorner with one Mg(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, and an edgeedge with one Mg(1)O4 tetrahedra. The Na(4)-O(1) bond length is 2.56 Å. The Na(4)-O(3) bond length is 2.41 Å. The Na(4)-O(4) bond length is 2.41 Å. The Na(4)-O(6) bond length is 2.47 Å. Mg(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MgO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, a cornercorner with one Na(4)O4 trigonal pyramid, and an edgeedge with one Na(4)O4 trigonal pyramid. The Mg(1)-O(1) bond length is 2.01 Å. The Mg(1)-O(2) bond length is 1.97 Å. The Mg(1)-O(3) bond length is 2.09 Å. The Mg(1)-O(4) bond length is 2.04 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, and corners with three equivalent Na(4)O4 trigonal pyramids. The V(1)-O(1) bond length is 1.93 Å. The V(1)-O(3) bond length is 1.92 Å. The V(1)-O(5) bond length is 1.98 Å. The V(1)-O(6) bond length is 1.96 Å. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent Na(4)O4 trigonal pyramids. The V(2)-O(2) bond length is 1.93 Å. The V(2)-O(4) bond length is 1.92 Å. The V(2)-O(5) bond length is 1.91 Å. The V(2)-O(6) bond length is 2.01 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Mg(1), and one V(1) atom. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Na(3), one Mg(1), and one V(2) atom to form distorted ONa3MgV trigonal bipyramids that share a cornercorner with one O(3)Na3MgV square pyramid, corners with three equivalent O(5)Na2V2 trigonal pyramids, and an edgeedge with one O(3)Na3MgV square pyramid. In the third O site, O(3) is bonded to one Na(1), one Na(3), one Na(4), one Mg(1), and one V(1) atom to form distorted ONa3MgV square pyramids that share a cornercorner with one O(2)Na3MgV trigonal bipyramid, an edgeedge with one O(2)Na3MgV trigonal bipyramid, and an edgeedge with one O(5)Na2V2 trigonal pyramid. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Mg(1), and one V(2) atom. In the fifth O site, O(5) is bonded to one Na(2), one Na(3), one V(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing ONa2V2 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one V(1), and one V(2) atom.

[CIF] data_Na4MgV2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.144 _cell_length_b 5.994 _cell_length_c 6.156 _cell_angle_alpha 90.749 _cell_angle_beta 88.644 _cell_angle_gamma 58.862 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4MgV2O6 _chemical_formula_sum 'Na4 Mg1 V2 O6' _cell_volume 193.884 _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 0.504 0.631 0.861 1.0 Na Na1 1 0.866 0.694 0.639 1.0 Na Na2 1 0.453 0.321 0.445 1.0 Na Na3 1 0.235 0.270 0.040 1.0 Mg Mg4 1 0.741 0.525 0.260 1.0 V V5 1 0.871 0.977 0.080 1.0 V V6 1 0.147 0.003 0.542 1.0 O O7 1 0.810 0.699 0.013 1.0 O O8 1 0.491 0.713 0.500 1.0 O O9 1 0.588 0.330 0.099 1.0 O O10 1 0.079 0.322 0.411 1.0 O O11 1 0.900 0.955 0.400 1.0 O O12 1 0.105 0.988 0.864 1.0 [/CIF]

MgMn6(O2F)4

P1

triclinic

MgMn6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one F(2) atom to form MgO5F octahedra that share a cornercorner with one Mn(2)O4F square pyramid, a cornercorner with one Mn(3)O4F square pyramid, corners with two equivalent Mn(6)O4F square pyramids, an edgeedge with one Mn(4)O3F3 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, edges with two equivalent Mn(5)O3F3 octahedra, an edgeedge with one Mn(2)O4F square pyramid, and an edgeedge with one Mn(3)O4F square pyramid. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(5), one O(7), one O(8), one F(1), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O4F square pyramids, corners with two equivalent Mn(3)O4F square pyramids, corners with two equivalent Mn(6)O4F square pyramids, an edgeedge with one Mg(1)O5F octahedra, an edgeedge with one Mn(4)O3F3 octahedra, and an edgeedge with one Mn(5)O3F3 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(6), and one F(1) atom to form MnO4F square pyramids that share a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Mn(4)O3F3 octahedra, corners with two equivalent Mn(5)O3F3 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, an edgeedge with one Mg(1)O5F octahedra, an edgeedge with one Mn(3)O4F square pyramid, and an edgeedge with one Mn(6)O4F square pyramid. The corner-sharing octahedral tilt angles range from 45-59°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(5), one O(6), and one F(3) atom to form distorted MnO4F square pyramids that share a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Mn(4)O3F3 octahedra, corners with two equivalent Mn(5)O3F3 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, an edgeedge with one Mg(1)O5F octahedra, an edgeedge with one Mn(2)O4F square pyramid, and an edgeedge with one Mn(6)O4F square pyramid. The corner-sharing octahedral tilt angles range from 50-61°. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(6), one O(8), one F(2), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(2)O4F square pyramids, corners with two equivalent Mn(3)O4F square pyramids, corners with two equivalent Mn(6)O4F square pyramids, an edgeedge with one Mg(1)O5F octahedra, an edgeedge with one Mn(5)O3F3 octahedra, and an edgeedge with one Mn(1)O4F2 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(4), one O(7), one F(1), one F(2), and one F(3) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(2)O4F square pyramids, corners with two equivalent Mn(3)O4F square pyramids, corners with two equivalent Mn(6)O4F square pyramids, an edgeedge with one Mn(4)O3F3 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and edges with two equivalent Mg(1)O5F octahedra. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(3), one O(4), one O(5), and one F(4) atom to form distorted MnO4F square pyramids that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Mn(4)O3F3 octahedra, corners with two equivalent Mn(5)O3F3 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, an edgeedge with one Mn(2)O4F square pyramid, and an edgeedge with one Mn(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 42-61°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Mg(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(2), one Mn(5), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Mn(1), and one Mn(5) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Mn(1) and one Mn(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(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(4), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one Mn(6) atom.

MgMn6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one F(2) atom to form MgO5F octahedra that share a cornercorner with one Mn(2)O4F square pyramid, a cornercorner with one Mn(3)O4F square pyramid, corners with two equivalent Mn(6)O4F square pyramids, an edgeedge with one Mn(4)O3F3 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, edges with two equivalent Mn(5)O3F3 octahedra, an edgeedge with one Mn(2)O4F square pyramid, and an edgeedge with one Mn(3)O4F square pyramid. The Mg(1)-O(1) bond length is 2.15 Å. The Mg(1)-O(2) bond length is 2.13 Å. The Mg(1)-O(4) bond length is 2.15 Å. The Mg(1)-O(6) bond length is 2.14 Å. The Mg(1)-O(7) bond length is 1.99 Å. The Mg(1)-F(2) bond length is 1.97 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(5), one O(7), one O(8), one F(1), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O4F square pyramids, corners with two equivalent Mn(3)O4F square pyramids, corners with two equivalent Mn(6)O4F square pyramids, an edgeedge with one Mg(1)O5F octahedra, an edgeedge with one Mn(4)O3F3 octahedra, and an edgeedge with one Mn(5)O3F3 octahedra. The Mn(1)-O(2) bond length is 2.07 Å. The Mn(1)-O(5) bond length is 1.96 Å. The Mn(1)-O(7) bond length is 1.95 Å. The Mn(1)-O(8) bond length is 1.87 Å. The Mn(1)-F(1) bond length is 2.19 Å. The Mn(1)-F(4) bond length is 2.22 Å. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(6), and one F(1) atom to form MnO4F square pyramids that share a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Mn(4)O3F3 octahedra, corners with two equivalent Mn(5)O3F3 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, an edgeedge with one Mg(1)O5F octahedra, an edgeedge with one Mn(3)O4F square pyramid, and an edgeedge with one Mn(6)O4F square pyramid. The corner-sharing octahedral tilt angles range from 45-59°. The Mn(2)-O(2) bond length is 1.98 Å. The Mn(2)-O(3) bond length is 1.93 Å. The Mn(2)-O(4) bond length is 2.00 Å. The Mn(2)-O(6) bond length is 1.99 Å. The Mn(2)-F(1) bond length is 2.11 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(5), one O(6), and one F(3) atom to form distorted MnO4F square pyramids that share a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Mn(4)O3F3 octahedra, corners with two equivalent Mn(5)O3F3 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, an edgeedge with one Mg(1)O5F octahedra, an edgeedge with one Mn(2)O4F square pyramid, and an edgeedge with one Mn(6)O4F square pyramid. The corner-sharing octahedral tilt angles range from 50-61°. The Mn(3)-O(1) bond length is 2.00 Å. The Mn(3)-O(2) bond length is 1.99 Å. The Mn(3)-O(5) bond length is 1.92 Å. The Mn(3)-O(6) bond length is 1.99 Å. The Mn(3)-F(3) bond length is 2.18 Å. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(6), one O(8), one F(2), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(2)O4F square pyramids, corners with two equivalent Mn(3)O4F square pyramids, corners with two equivalent Mn(6)O4F square pyramids, an edgeedge with one Mg(1)O5F octahedra, an edgeedge with one Mn(5)O3F3 octahedra, and an edgeedge with one Mn(1)O4F2 octahedra. The Mn(4)-O(3) bond length is 1.96 Å. The Mn(4)-O(6) bond length is 2.08 Å. The Mn(4)-O(8) bond length is 1.83 Å. The Mn(4)-F(2) bond length is 2.26 Å. The Mn(4)-F(3) bond length is 2.01 Å. The Mn(4)-F(4) bond length is 2.13 Å. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(4), one O(7), one F(1), one F(2), and one F(3) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(2)O4F square pyramids, corners with two equivalent Mn(3)O4F square pyramids, corners with two equivalent Mn(6)O4F square pyramids, an edgeedge with one Mn(4)O3F3 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and edges with two equivalent Mg(1)O5F octahedra. The Mn(5)-O(1) bond length is 2.02 Å. The Mn(5)-O(4) bond length is 2.01 Å. The Mn(5)-O(7) bond length is 1.85 Å. The Mn(5)-F(1) bond length is 2.14 Å. The Mn(5)-F(2) bond length is 1.98 Å. The Mn(5)-F(3) bond length is 2.18 Å. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(3), one O(4), one O(5), and one F(4) atom to form distorted MnO4F square pyramids that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Mn(4)O3F3 octahedra, corners with two equivalent Mn(5)O3F3 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, an edgeedge with one Mn(2)O4F square pyramid, and an edgeedge with one Mn(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 42-61°. The Mn(6)-O(1) bond length is 2.03 Å. The Mn(6)-O(3) bond length is 1.95 Å. The Mn(6)-O(4) bond length is 2.03 Å. The Mn(6)-O(5) bond length is 1.94 Å. The Mn(6)-F(4) bond length is 2.25 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Mg(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(2), one Mn(5), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Mn(1), and one Mn(5) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Mn(1) and one Mn(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(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(4), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one Mn(6) atom.

[CIF] data_MgMn6(O2F)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.034 _cell_length_b 5.917 _cell_length_c 5.879 _cell_angle_alpha 84.410 _cell_angle_beta 74.808 _cell_angle_gamma 73.005 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn6(O2F)4 _chemical_formula_sum 'Mg1 Mn6 O8 F4' _cell_volume 225.788 _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 0.497 0.509 0.001 1.0 Mn Mn1 1 0.836 0.674 0.666 1.0 Mn Mn2 1 0.667 0.302 0.379 1.0 Mn Mn3 1 0.327 0.714 0.617 1.0 Mn Mn4 1 0.146 0.331 0.361 1.0 Mn Mn5 1 0.503 0.999 0.996 1.0 Mn Mn6 1 0.996 0.012 0.995 1.0 O O7 1 0.302 0.848 0.926 1.0 O O8 1 0.611 0.531 0.629 1.0 O O9 1 0.961 0.179 0.279 1.0 O O10 1 0.688 0.166 0.072 1.0 O O11 1 0.034 0.817 0.731 1.0 O O12 1 0.379 0.477 0.373 1.0 O O13 1 0.686 0.703 0.997 1.0 O O14 1 0.976 0.631 0.350 1.0 F F15 1 0.629 0.024 0.624 1.0 F F16 1 0.315 0.320 0.977 1.0 F F17 1 0.344 0.009 0.368 1.0 F F18 1 0.020 0.310 0.731 1.0 [/CIF]

Sm2CoNiO6

P2_1/c

monoclinic

Sm2CoNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sm(1), one Co(1), and one Ni(1) atom to form distorted corner-sharing OSm2CoNi tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sm(1), one Co(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sm(1), one Co(1), and one Ni(1) atom.

Sm2CoNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There is one shorter (2.31 Å) and one longer (2.36 Å) Sm(1)-O(1) bond length. There are a spread of Sm(1)-O(2) bond distances ranging from 2.39-2.71 Å. There are a spread of Sm(1)-O(3) bond distances ranging from 2.36-2.67 Å. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. Both Co(1)-O(1) bond lengths are 1.99 Å. Both Co(1)-O(2) bond lengths are 1.90 Å. Both Co(1)-O(3) bond lengths are 2.02 Å. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. Both Ni(1)-O(1) bond lengths are 1.99 Å. Both Ni(1)-O(2) bond lengths are 2.11 Å. Both Ni(1)-O(3) bond lengths are 2.01 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sm(1), one Co(1), and one Ni(1) atom to form distorted corner-sharing OSm2CoNi tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sm(1), one Co(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sm(1), one Co(1), and one Ni(1) atom.

[CIF] data_Sm2CoNiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.611 _cell_length_b 5.346 _cell_length_c 9.325 _cell_angle_alpha 55.520 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2CoNiO6 _chemical_formula_sum 'Sm4 Co2 Ni2 O12' _cell_volume 230.589 _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 0.565 0.733 0.752 1.0 Sm Sm1 1 0.065 0.267 0.748 1.0 Sm Sm2 1 0.435 0.267 0.248 1.0 Sm Sm3 1 0.935 0.733 0.252 1.0 Co Co4 1 0.500 0.500 0.500 1.0 Co Co5 1 0.000 0.500 0.000 1.0 Ni Ni6 1 0.500 0.000 0.000 1.0 Ni Ni7 1 0.000 0.000 0.500 1.0 O O8 1 0.973 0.842 0.751 1.0 O O9 1 0.473 0.158 0.749 1.0 O O10 1 0.027 0.158 0.249 1.0 O O11 1 0.527 0.842 0.251 1.0 O O12 1 0.807 0.262 0.953 1.0 O O13 1 0.307 0.738 0.547 1.0 O O14 1 0.202 0.350 0.450 1.0 O O15 1 0.702 0.650 0.050 1.0 O O16 1 0.193 0.738 0.047 1.0 O O17 1 0.693 0.262 0.453 1.0 O O18 1 0.798 0.650 0.550 1.0 O O19 1 0.298 0.350 0.950 1.0 [/CIF]

WCr3P6O24

R3

trigonal

WCr3P6O24 crystallizes in the trigonal R3 space group. W(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form WO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Cr site, Cr(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form CrO6 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(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-32°. There are eight inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one W(1) and one P(1) atom. In the fourth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the fifth O site, O(6) is bonded in a bent 150 degrees geometry to one W(1) and one P(2) atom. In the sixth O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(3) and one P(2) atom. In the seventh O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(3) and one P(1) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(2) atom.

WCr3P6O24 crystallizes in the trigonal R3 space group. W(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form WO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All W(1)-O(4) bond lengths are 1.95 Å. All W(1)-O(6) bond lengths are 1.92 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Cr(1)-O(2) bond lengths are 1.96 Å. All Cr(1)-O(5) bond lengths are 1.94 Å. In the second Cr site, Cr(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Cr(2)-O(1) bond lengths are 1.95 Å. All Cr(2)-O(3) bond lengths are 1.95 Å. In the third Cr site, Cr(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Cr(3)-O(7) bond lengths are 1.94 Å. All Cr(3)-O(8) bond lengths are 1.95 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.58 Å. The P(1)-O(8) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-32°. The P(2)-O(1) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.60 Å. The P(2)-O(7) bond length is 1.52 Å. There are eight inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one W(1) and one P(1) atom. In the fourth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the fifth O site, O(6) is bonded in a bent 150 degrees geometry to one W(1) and one P(2) atom. In the sixth O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(3) and one P(2) atom. In the seventh O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(3) and one P(1) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(2) atom.

[CIF] data_Cr3P6WO24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.824 _cell_length_b 8.824 _cell_length_c 8.824 _cell_angle_alpha 58.382 _cell_angle_beta 58.382 _cell_angle_gamma 58.382 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3P6WO24 _chemical_formula_sum 'Cr3 P6 W1 O24' _cell_volume 467.768 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.143 0.143 0.143 1.0 Cr Cr1 1 0.358 0.358 0.358 1.0 Cr Cr2 1 0.643 0.643 0.643 1.0 P P3 1 0.036 0.460 0.749 1.0 P P4 1 0.460 0.749 0.036 1.0 P P5 1 0.749 0.036 0.460 1.0 P P6 1 0.259 0.967 0.527 1.0 P P7 1 0.527 0.259 0.967 1.0 P P8 1 0.967 0.527 0.259 1.0 W W9 1 0.859 0.859 0.859 1.0 O O10 1 0.140 0.511 0.275 1.0 O O11 1 0.275 0.140 0.511 1.0 O O12 1 0.063 0.282 0.923 1.0 O O13 1 0.511 0.275 0.140 1.0 O O14 1 0.216 0.442 0.575 1.0 O O15 1 0.001 0.637 0.782 1.0 O O16 1 0.282 0.923 0.063 1.0 O O17 1 0.442 0.575 0.216 1.0 O O18 1 0.575 0.216 0.442 1.0 O O19 1 0.221 0.992 0.364 1.0 O O20 1 0.077 0.936 0.712 1.0 O O21 1 0.364 0.221 0.992 1.0 O O22 1 0.637 0.782 0.001 1.0 O O23 1 0.923 0.063 0.282 1.0 O O24 1 0.782 0.001 0.637 1.0 O O25 1 0.424 0.784 0.562 1.0 O O26 1 0.562 0.424 0.784 1.0 O O27 1 0.712 0.077 0.936 1.0 O O28 1 0.992 0.364 0.221 1.0 O O29 1 0.784 0.562 0.424 1.0 O O30 1 0.492 0.720 0.864 1.0 O O31 1 0.936 0.712 0.077 1.0 O O32 1 0.720 0.864 0.492 1.0 O O33 1 0.864 0.492 0.720 1.0 [/CIF]

LaCd2

P6/mmm

hexagonal

LaCd2 crystallizes in the hexagonal P6/mmm space group. La(1) is bonded to twelve equivalent Cd(1) atoms to form a mixture of distorted edge and face-sharing LaCd12 cuboctahedra. Cd(1) is bonded in a 9-coordinate geometry to six equivalent La(1) and three equivalent Cd(1) atoms.

LaCd2 crystallizes in the hexagonal P6/mmm space group. La(1) is bonded to twelve equivalent Cd(1) atoms to form a mixture of distorted edge and face-sharing LaCd12 cuboctahedra. All La(1)-Cd(1) bond lengths are 3.44 Å. Cd(1) is bonded in a 9-coordinate geometry to six equivalent La(1) and three equivalent Cd(1) atoms. All Cd(1)-Cd(1) bond lengths are 2.93 Å.

[CIF] data_LaCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.082 _cell_length_b 5.082 _cell_length_c 3.608 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCd2 _chemical_formula_sum 'La1 Cd2' _cell_volume 80.696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.000 0.000 1.0 Cd Cd1 1 0.333 0.667 0.500 1.0 Cd Cd2 1 0.667 0.333 0.500 1.0 [/CIF]

NaBaCeBiO6

Pnnn

orthorhombic

NaBaCeBiO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Ce(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Ce(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CeO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-21°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-21°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ce(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Ba(1), one Ce(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Ba(1), one Ba(2), one Ce(1), and one Bi(1) atom.

NaBaCeBiO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Na(1)-O(2) bond lengths are 2.69 Å. In the second Na site, Na(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. All Na(2)-O(3) bond lengths are 2.65 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Ce(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.99 Å. All Ba(1)-O(2) bond lengths are 2.95 Å. All Ba(1)-O(3) bond lengths are 3.12 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. All Ba(2)-O(1) bond lengths are 2.72 Å. All Ba(2)-O(3) bond lengths are 3.04 Å. Ce(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CeO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-21°. Both Ce(1)-O(1) bond lengths are 2.22 Å. Both Ce(1)-O(2) bond lengths are 2.24 Å. Both Ce(1)-O(3) bond lengths are 2.25 Å. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-21°. Both Bi(1)-O(1) bond lengths are 2.14 Å. Both Bi(1)-O(2) bond lengths are 2.15 Å. Both Bi(1)-O(3) bond lengths are 2.16 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ce(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Ba(1), one Ce(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Ba(1), one Ba(2), one Ce(1), and one Bi(1) atom.

[CIF] data_BaNaCeBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.619 _cell_length_b 8.642 _cell_length_c 8.665 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNaCeBiO6 _chemical_formula_sum 'Ba4 Na4 Ce4 Bi4 O24' _cell_volume 645.382 _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 0.000 0.000 0.000 1.0 Ba Ba1 1 0.500 0.500 0.500 1.0 Ba Ba2 1 0.500 0.500 0.000 1.0 Ba Ba3 1 0.000 0.000 0.500 1.0 Na Na4 1 0.000 0.500 0.500 1.0 Na Na5 1 0.500 0.000 0.500 1.0 Na Na6 1 0.500 0.000 0.000 1.0 Na Na7 1 0.000 0.500 0.000 1.0 Ce Ce8 1 0.250 0.250 0.250 1.0 Ce Ce9 1 0.750 0.750 0.250 1.0 Ce Ce10 1 0.750 0.250 0.750 1.0 Ce Ce11 1 0.250 0.750 0.750 1.0 Bi Bi12 1 0.750 0.750 0.750 1.0 Bi Bi13 1 0.250 0.250 0.750 1.0 Bi Bi14 1 0.250 0.750 0.250 1.0 Bi Bi15 1 0.750 0.250 0.250 1.0 O O16 1 0.995 0.215 0.270 1.0 O O17 1 0.005 0.785 0.270 1.0 O O18 1 0.005 0.215 0.730 1.0 O O19 1 0.995 0.785 0.730 1.0 O O20 1 0.270 0.995 0.210 1.0 O O21 1 0.270 0.005 0.790 1.0 O O22 1 0.730 0.005 0.210 1.0 O O23 1 0.730 0.995 0.790 1.0 O O24 1 0.220 0.286 0.995 1.0 O O25 1 0.780 0.286 0.005 1.0 O O26 1 0.220 0.714 0.005 1.0 O O27 1 0.780 0.714 0.995 1.0 O O28 1 0.505 0.285 0.230 1.0 O O29 1 0.495 0.715 0.230 1.0 O O30 1 0.495 0.285 0.770 1.0 O O31 1 0.505 0.715 0.770 1.0 O O32 1 0.230 0.505 0.290 1.0 O O33 1 0.230 0.495 0.710 1.0 O O34 1 0.770 0.495 0.290 1.0 O O35 1 0.770 0.505 0.710 1.0 O O36 1 0.280 0.214 0.505 1.0 O O37 1 0.720 0.214 0.495 1.0 O O38 1 0.280 0.786 0.495 1.0 O O39 1 0.720 0.786 0.505 1.0 [/CIF]

Ti2FeIn

F-43m

cubic

Ti2FeIn crystallizes in the cubic F-43m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 14-coordinate geometry to four equivalent Ti(2), six equivalent Fe(1), and four equivalent In(1) atoms. In the second Ti site, Ti(2) is bonded in a 14-coordinate geometry to four equivalent Ti(1), four equivalent Fe(1), and six equivalent In(1) atoms. Fe(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(2), six equivalent Ti(1), and four equivalent In(1) atoms. In(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(1), six equivalent Ti(2), and four equivalent Fe(1) atoms.

Ti2FeIn crystallizes in the cubic F-43m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 14-coordinate geometry to four equivalent Ti(2), six equivalent Fe(1), and four equivalent In(1) atoms. All Ti(1)-Ti(2) bond lengths are 2.76 Å. All Ti(1)-Fe(1) bond lengths are 3.19 Å. All Ti(1)-In(1) bond lengths are 2.76 Å. In the second Ti site, Ti(2) is bonded in a 14-coordinate geometry to four equivalent Ti(1), four equivalent Fe(1), and six equivalent In(1) atoms. All Ti(2)-Fe(1) bond lengths are 2.76 Å. All Ti(2)-In(1) bond lengths are 3.19 Å. Fe(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(2), six equivalent Ti(1), and four equivalent In(1) atoms. All Fe(1)-In(1) bond lengths are 2.76 Å. In(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(1), six equivalent Ti(2), and four equivalent Fe(1) atoms.

[CIF] data_Ti2InFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.511 _cell_length_b 4.511 _cell_length_c 4.511 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InFe _chemical_formula_sum 'Ti2 In1 Fe1' _cell_volume 64.923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.000 0.000 0.000 1.0 Ti Ti1 1 0.250 0.250 0.250 1.0 In In2 1 0.750 0.750 0.750 1.0 Fe Fe3 1 0.500 0.500 0.500 1.0 [/CIF]

KNaSmTaO5

P4/nmm

tetragonal

KNaSmTaO5 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Na(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Ta(1)O5 trigonal bipyramids. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Ta(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted TaO5 trigonal bipyramids that share corners with five equivalent Na(1)O5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1), one Na(1), and one Ta(1) atom to form distorted OK4NaTa octahedra that share corners with four equivalent O(1)K4NaTa octahedra, corners with eight equivalent O(2)NaSm2Ta tetrahedra, and edges with four equivalent O(1)K4NaTa octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O site, O(2) is bonded to one Na(1), two equivalent Sm(1), and one Ta(1) atom to form distorted ONaSm2Ta tetrahedra that share corners with two equivalent O(1)K4NaTa octahedra, corners with ten equivalent O(2)NaSm2Ta tetrahedra, and edges with five equivalent O(2)NaSm2Ta tetrahedra. The corner-sharing octahedral tilt angles range from 71-72°.

KNaSmTaO5 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All K(1)-O(1) bond lengths are 2.89 Å. Na(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Ta(1)O5 trigonal bipyramids. The Na(1)-O(1) bond length is 2.30 Å. All Na(1)-O(2) bond lengths are 2.31 Å. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. All Sm(1)-O(2) bond lengths are 2.48 Å. Ta(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted TaO5 trigonal bipyramids that share corners with five equivalent Na(1)O5 trigonal bipyramids. The Ta(1)-O(1) bond length is 1.87 Å. All Ta(1)-O(2) bond lengths are 1.97 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1), one Na(1), and one Ta(1) atom to form distorted OK4NaTa octahedra that share corners with four equivalent O(1)K4NaTa octahedra, corners with eight equivalent O(2)NaSm2Ta tetrahedra, and edges with four equivalent O(1)K4NaTa octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O site, O(2) is bonded to one Na(1), two equivalent Sm(1), and one Ta(1) atom to form distorted ONaSm2Ta tetrahedra that share corners with two equivalent O(1)K4NaTa octahedra, corners with ten equivalent O(2)NaSm2Ta tetrahedra, and edges with five equivalent O(2)NaSm2Ta tetrahedra. The corner-sharing octahedral tilt angles range from 71-72°.

[CIF] data_KNaSmTaO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.749 _cell_length_b 5.749 _cell_length_c 8.321 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaSmTaO5 _chemical_formula_sum 'K2 Na2 Sm2 Ta2 O10' _cell_volume 275.020 _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 0.000 0.000 0.000 1.0 K K1 1 0.500 0.500 0.000 1.0 Na Na2 1 0.000 0.500 0.241 1.0 Na Na3 1 0.500 0.000 0.759 1.0 Sm Sm4 1 0.000 0.000 0.500 1.0 Sm Sm5 1 0.500 0.500 0.500 1.0 Ta Ta6 1 0.500 0.000 0.260 1.0 Ta Ta7 1 0.000 0.500 0.740 1.0 O O8 1 0.500 0.000 0.035 1.0 O O9 1 0.269 0.769 0.331 1.0 O O10 1 0.731 0.769 0.331 1.0 O O11 1 0.269 0.231 0.331 1.0 O O12 1 0.731 0.231 0.331 1.0 O O13 1 0.769 0.269 0.669 1.0 O O14 1 0.231 0.269 0.669 1.0 O O15 1 0.769 0.731 0.669 1.0 O O16 1 0.231 0.731 0.669 1.0 O O17 1 0.000 0.500 0.965 1.0 [/CIF]

FeTiO3

P-1

triclinic

FeTiO3 is Ilmenite structured and crystallizes in the triclinic P-1 space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with nine equivalent Ti(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted edge-sharing OTi2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Ti(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Ti(1) and two equivalent Fe(1) atoms.

FeTiO3 is Ilmenite structured and crystallizes in the triclinic P-1 space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. There is one shorter (1.90 Å) and one longer (2.12 Å) Ti(1)-O(1) bond length. There is one shorter (1.86 Å) and one longer (2.11 Å) Ti(1)-O(2) bond length. There is one shorter (1.89 Å) and one longer (2.15 Å) Ti(1)-O(3) bond length. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with nine equivalent Ti(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. There is one shorter (2.05 Å) and one longer (2.28 Å) Fe(1)-O(1) bond length. There is one shorter (2.14 Å) and one longer (2.28 Å) Fe(1)-O(2) bond length. There is one shorter (2.13 Å) and one longer (2.16 Å) Fe(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted edge-sharing OTi2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Ti(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Ti(1) and two equivalent Fe(1) atoms.

[CIF] data_TiFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.131 _cell_length_b 5.139 _cell_length_c 5.612 _cell_angle_alpha 63.940 _cell_angle_beta 87.868 _cell_angle_gamma 119.410 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiFeO3 _chemical_formula_sum 'Ti2 Fe2 O6' _cell_volume 109.583 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.644 0.288 0.065 1.0 Fe Fe1 1 0.356 0.712 0.935 1.0 O O2 1 0.775 0.832 0.734 1.0 O O3 1 0.433 0.219 0.729 1.0 O O4 1 0.037 0.480 0.739 1.0 O O5 1 0.225 0.168 0.266 1.0 O O6 1 0.568 0.781 0.271 1.0 O O7 1 0.963 0.520 0.261 1.0 Ti Ti8 1 0.852 0.708 0.436 1.0 Ti Ti9 1 0.148 0.292 0.564 1.0 [/CIF]

DyCuO3

Pm-3m

cubic

DyCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Dy(1) is bonded to twelve equivalent O(1) atoms to form DyO12 cuboctahedra that share corners with twelve equivalent Dy(1)O12 cuboctahedra, faces with six equivalent Dy(1)O12 cuboctahedra, and faces with eight equivalent Cu(1)O6 octahedra. Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent Dy(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Dy(1) and two equivalent Cu(1) atoms.

DyCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Dy(1) is bonded to twelve equivalent O(1) atoms to form DyO12 cuboctahedra that share corners with twelve equivalent Dy(1)O12 cuboctahedra, faces with six equivalent Dy(1)O12 cuboctahedra, and faces with eight equivalent Cu(1)O6 octahedra. All Dy(1)-O(1) bond lengths are 2.67 Å. Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent Dy(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Cu(1)-O(1) bond lengths are 1.89 Å. O(1) is bonded in a distorted linear geometry to four equivalent Dy(1) and two equivalent Cu(1) atoms.

[CIF] data_DyCuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.775 _cell_length_b 3.775 _cell_length_c 3.775 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyCuO3 _chemical_formula_sum 'Dy1 Cu1 O3' _cell_volume 53.817 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.000 0.000 0.000 1.0 Cu Cu1 1 0.500 0.500 0.500 1.0 O O2 1 0.500 0.500 0.000 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.000 0.500 0.500 1.0 [/CIF]

NdCu6

P2_1/c

monoclinic

NdCu6 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 19-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), three equivalent Cu(4), three equivalent Cu(5), three equivalent Cu(6), and four equivalent Cu(3) atoms. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Nd(1), one Cu(5), two equivalent Cu(2), two equivalent Cu(3), two equivalent Cu(4), and two equivalent Cu(6) atoms to form a mixture of edge, face, and corner-sharing CuNd3Cu9 cuboctahedra. In the second Cu site, Cu(2) is bonded to three equivalent Nd(1), one Cu(5), two equivalent Cu(1), two equivalent Cu(3), two equivalent Cu(4), and two equivalent Cu(6) atoms to form a mixture of edge, face, and corner-sharing CuNd3Cu9 cuboctahedra. In the third Cu site, Cu(3) is bonded in a 14-coordinate geometry to four equivalent Nd(1), one Cu(6), two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(4), and three equivalent Cu(5) atoms. In the fourth Cu site, Cu(4) is bonded to three equivalent Nd(1), one Cu(6), two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent Cu(5) atoms to form a mixture of edge, face, and corner-sharing CuNd3Cu9 cuboctahedra. In the fifth Cu site, Cu(5) is bonded in a 12-coordinate geometry to three equivalent Nd(1), one Cu(1), one Cu(2), one Cu(5), one Cu(6), two equivalent Cu(4), and three equivalent Cu(3) atoms. In the sixth Cu site, Cu(6) is bonded in a 12-coordinate geometry to three equivalent Nd(1), one Cu(3), one Cu(4), one Cu(5), two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(6) atoms.

NdCu6 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 19-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), three equivalent Cu(4), three equivalent Cu(5), three equivalent Cu(6), and four equivalent Cu(3) atoms. There are a spread of Nd(1)-Cu(1) bond distances ranging from 3.05-3.26 Å. There are two shorter (3.13 Å) and one longer (3.26 Å) Nd(1)-Cu(2) bond length. There are a spread of Nd(1)-Cu(4) bond distances ranging from 3.12-3.25 Å. There are a spread of Nd(1)-Cu(5) bond distances ranging from 2.88-2.94 Å. There are a spread of Nd(1)-Cu(6) bond distances ranging from 2.87-2.98 Å. There are a spread of Nd(1)-Cu(3) bond distances ranging from 3.07-3.38 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Nd(1), one Cu(5), two equivalent Cu(2), two equivalent Cu(3), two equivalent Cu(4), and two equivalent Cu(6) atoms to form a mixture of edge, face, and corner-sharing CuNd3Cu9 cuboctahedra. The Cu(1)-Cu(5) bond length is 2.51 Å. There is one shorter (2.48 Å) and one longer (2.57 Å) Cu(1)-Cu(2) bond length. There is one shorter (2.63 Å) and one longer (2.72 Å) Cu(1)-Cu(3) bond length. There is one shorter (2.42 Å) and one longer (2.46 Å) Cu(1)-Cu(4) bond length. There is one shorter (2.45 Å) and one longer (2.53 Å) Cu(1)-Cu(6) bond length. In the second Cu site, Cu(2) is bonded to three equivalent Nd(1), one Cu(5), two equivalent Cu(1), two equivalent Cu(3), two equivalent Cu(4), and two equivalent Cu(6) atoms to form a mixture of edge, face, and corner-sharing CuNd3Cu9 cuboctahedra. The Cu(2)-Cu(5) bond length is 2.45 Å. Both Cu(2)-Cu(3) bond lengths are 2.66 Å. There is one shorter (2.45 Å) and one longer (2.47 Å) Cu(2)-Cu(4) bond length. There is one shorter (2.42 Å) and one longer (2.54 Å) Cu(2)-Cu(6) bond length. In the third Cu site, Cu(3) is bonded in a 14-coordinate geometry to four equivalent Nd(1), one Cu(6), two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(4), and three equivalent Cu(5) atoms. The Cu(3)-Cu(6) bond length is 2.58 Å. There is one shorter (2.72 Å) and one longer (2.75 Å) Cu(3)-Cu(4) bond length. There are a spread of Cu(3)-Cu(5) bond distances ranging from 2.51-3.21 Å. In the fourth Cu site, Cu(4) is bonded to three equivalent Nd(1), one Cu(6), two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent Cu(5) atoms to form a mixture of edge, face, and corner-sharing CuNd3Cu9 cuboctahedra. The Cu(4)-Cu(6) bond length is 2.49 Å. There is one shorter (2.46 Å) and one longer (2.58 Å) Cu(4)-Cu(5) bond length. In the fifth Cu site, Cu(5) is bonded in a 12-coordinate geometry to three equivalent Nd(1), one Cu(1), one Cu(2), one Cu(5), one Cu(6), two equivalent Cu(4), and three equivalent Cu(3) atoms. The Cu(5)-Cu(5) bond length is 3.18 Å. The Cu(5)-Cu(6) bond length is 2.82 Å. In the sixth Cu site, Cu(6) is bonded in a 12-coordinate geometry to three equivalent Nd(1), one Cu(3), one Cu(4), one Cu(5), two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(6) atoms. There is one shorter (2.96 Å) and one longer (3.03 Å) Cu(6)-Cu(6) bond length.

[CIF] data_NdCu6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.053 _cell_length_b 7.995 _cell_length_c 10.027 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 91.228 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdCu6 _chemical_formula_sum 'Nd4 Cu24' _cell_volume 404.962 _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 Nd Nd0 1 0.742 0.239 0.937 1.0 Nd Nd1 1 0.258 0.261 0.437 1.0 Nd Nd2 1 0.258 0.761 0.063 1.0 Nd Nd3 1 0.742 0.739 0.563 1.0 Cu Cu4 1 0.498 0.933 0.307 1.0 Cu Cu5 1 0.502 0.567 0.807 1.0 Cu Cu6 1 0.502 0.067 0.693 1.0 Cu Cu7 1 0.498 0.433 0.193 1.0 Cu Cu8 1 0.992 0.564 0.811 1.0 Cu Cu9 1 0.008 0.936 0.311 1.0 Cu Cu10 1 0.008 0.436 0.189 1.0 Cu Cu11 1 0.992 0.064 0.689 1.0 Cu Cu12 1 0.753 0.851 0.857 1.0 Cu Cu13 1 0.247 0.649 0.357 1.0 Cu Cu14 1 0.247 0.149 0.143 1.0 Cu Cu15 1 0.753 0.351 0.643 1.0 Cu Cu16 1 0.751 0.182 0.245 1.0 Cu Cu17 1 0.249 0.318 0.745 1.0 Cu Cu18 1 0.249 0.818 0.755 1.0 Cu Cu19 1 0.751 0.682 0.255 1.0 Cu Cu20 1 0.771 0.436 0.403 1.0 Cu Cu21 1 0.229 0.064 0.903 1.0 Cu Cu22 1 0.229 0.564 0.597 1.0 Cu Cu23 1 0.771 0.936 0.097 1.0 Cu Cu24 1 0.749 0.098 0.484 1.0 Cu Cu25 1 0.251 0.402 0.984 1.0 Cu Cu26 1 0.251 0.902 0.516 1.0 Cu Cu27 1 0.749 0.598 0.016 1.0 [/CIF]

UIrO3

Pm-3m

cubic

UIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. U(1) is bonded to twelve equivalent O(1) atoms to form UO12 cuboctahedra that share corners with twelve equivalent U(1)O12 cuboctahedra, faces with six equivalent U(1)O12 cuboctahedra, and faces with eight equivalent Ir(1)O6 octahedra. Ir(1) is bonded to six equivalent O(1) atoms to form IrO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with eight equivalent U(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent U(1) and two equivalent Ir(1) atoms to form a mixture of distorted edge, face, and corner-sharing OU4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

UIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. U(1) is bonded to twelve equivalent O(1) atoms to form UO12 cuboctahedra that share corners with twelve equivalent U(1)O12 cuboctahedra, faces with six equivalent U(1)O12 cuboctahedra, and faces with eight equivalent Ir(1)O6 octahedra. All U(1)-O(1) bond lengths are 2.84 Å. Ir(1) is bonded to six equivalent O(1) atoms to form IrO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with eight equivalent U(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ir(1)-O(1) bond lengths are 2.00 Å. O(1) is bonded to four equivalent U(1) and two equivalent Ir(1) atoms to form a mixture of distorted edge, face, and corner-sharing OU4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_UIrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.009 _cell_length_b 4.009 _cell_length_c 4.009 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UIrO3 _chemical_formula_sum 'U1 Ir1 O3' _cell_volume 64.449 _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 U U0 1 0.000 0.000 0.000 1.0 Ir Ir1 1 0.500 0.500 0.500 1.0 O O2 1 0.500 0.500 0.000 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.000 0.500 0.500 1.0 [/CIF]

Li2FeCo3O8

C2/m

monoclinic

Li2FeCo3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. Fe(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Co(1), and one Co(2) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Co(2) atoms.

Li2FeCo3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. Both Li(1)-O(3) bond lengths are 2.14 Å. All Li(1)-O(1) bond lengths are 2.14 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. Both Li(2)-O(2) bond lengths are 2.15 Å. All Li(2)-O(1) bond lengths are 2.16 Å. Fe(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. Both Fe(1)-O(3) bond lengths are 2.04 Å. All Fe(1)-O(1) bond lengths are 2.03 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. Both Co(1)-O(2) bond lengths are 2.03 Å. All Co(1)-O(1) bond lengths are 2.01 Å. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. Both Co(2)-O(1) bond lengths are 1.89 Å. Both Co(2)-O(2) bond lengths are 1.90 Å. Both Co(2)-O(3) bond lengths are 1.90 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Co(1), and one Co(2) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Co(2) atoms.

[CIF] data_Li2FeCo3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.820 _cell_length_b 5.820 _cell_length_c 5.971 _cell_angle_alpha 60.294 _cell_angle_beta 60.294 _cell_angle_gamma 59.432 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2FeCo3O8 _chemical_formula_sum 'Li2 Fe1 Co3 O8' _cell_volume 142.998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.500 0.500 1.0 Li Li1 1 0.000 0.000 0.500 1.0 Fe Fe2 1 0.000 0.000 0.000 1.0 Co Co3 1 0.500 0.500 0.000 1.0 Co Co4 1 0.500 0.000 0.000 1.0 Co Co5 1 0.000 0.500 0.000 1.0 O O6 1 0.725 0.230 0.787 1.0 O O7 1 0.256 0.256 0.202 1.0 O O8 1 0.230 0.725 0.787 1.0 O O9 1 0.245 0.245 0.799 1.0 O O10 1 0.755 0.755 0.201 1.0 O O11 1 0.770 0.275 0.213 1.0 O O12 1 0.744 0.744 0.798 1.0 O O13 1 0.275 0.770 0.213 1.0 [/CIF]

CaCo2O4

Pnma

orthorhombic

CaCo2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second Co site, Co(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Co3 square pyramids. In the third O site, O(3) is bonded to two equivalent Ca(1), one Co(1), and two equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Co3 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and three equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OCa2Co3 trigonal bipyramids.

CaCo2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Ca(1)-O(1) bond lengths are 2.39 Å. Both Ca(1)-O(2) bond lengths are 2.32 Å. There is one shorter (2.39 Å) and one longer (2.42 Å) Ca(1)-O(3) bond length. Both Ca(1)-O(4) bond lengths are 2.35 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. The Co(1)-O(3) bond length is 1.97 Å. Both Co(1)-O(1) bond lengths are 1.96 Å. There is one shorter (1.89 Å) and two longer (1.93 Å) Co(1)-O(4) bond lengths. In the second Co site, Co(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. The Co(2)-O(1) bond length is 2.00 Å. Both Co(2)-O(3) bond lengths are 1.92 Å. There is one shorter (1.90 Å) and two longer (1.93 Å) Co(2)-O(2) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Co3 square pyramids. In the third O site, O(3) is bonded to two equivalent Ca(1), one Co(1), and two equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Co3 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and three equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OCa2Co3 trigonal bipyramids.

[CIF] data_Ca(CoO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.904 _cell_length_b 8.775 _cell_length_c 10.260 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(CoO2)2 _chemical_formula_sum 'Ca4 Co8 O16' _cell_volume 261.404 _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 Ca Ca0 1 0.750 0.761 0.664 1.0 Ca Ca1 1 0.250 0.239 0.336 1.0 Ca Ca2 1 0.750 0.261 0.836 1.0 Ca Ca3 1 0.250 0.739 0.164 1.0 Co Co4 1 0.750 0.943 0.888 1.0 Co Co5 1 0.250 0.057 0.112 1.0 Co Co6 1 0.750 0.443 0.612 1.0 Co Co7 1 0.250 0.557 0.388 1.0 Co Co8 1 0.750 0.916 0.402 1.0 Co Co9 1 0.250 0.084 0.598 1.0 Co Co10 1 0.750 0.416 0.098 1.0 Co Co11 1 0.250 0.584 0.902 1.0 O O12 1 0.750 0.698 0.345 1.0 O O13 1 0.250 0.302 0.655 1.0 O O14 1 0.750 0.198 0.155 1.0 O O15 1 0.250 0.802 0.845 1.0 O O16 1 0.750 0.614 0.023 1.0 O O17 1 0.250 0.386 0.977 1.0 O O18 1 0.750 0.114 0.477 1.0 O O19 1 0.250 0.886 0.523 1.0 O O20 1 0.750 0.532 0.788 1.0 O O21 1 0.250 0.468 0.212 1.0 O O22 1 0.750 0.032 0.712 1.0 O O23 1 0.250 0.968 0.288 1.0 O O24 1 0.750 0.920 0.072 1.0 O O25 1 0.250 0.080 0.928 1.0 O O26 1 0.750 0.420 0.428 1.0 O O27 1 0.250 0.580 0.572 1.0 [/CIF]

Li3VBPO7

P2_1/m

monoclinic

Li3VBPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. V(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. B(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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one B(1) atom to form OLi3B tetrahedra that share corners with three equivalent O(3)Li2VB tetrahedra and corners with four equivalent O(4)Li2VP trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one V(1), and one B(1) atom. In the third O site, O(3) is bonded to two equivalent Li(2), one V(1), and one B(1) atom to form distorted OLi2VB tetrahedra that share corners with three equivalent O(1)Li3B tetrahedra and corners with four equivalent O(4)Li2VP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(1), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share corners with two equivalent O(3)Li2VB tetrahedra, corners with two equivalent O(1)Li3B tetrahedra, a cornercorner with one O(4)Li2VP trigonal pyramid, and an edgeedge with one O(4)Li2VP trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(2), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one V(1), and one P(1) atom.

Li3VBPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(2) bond length is 1.96 Å. Both Li(1)-O(4) bond lengths are 2.26 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Li(2)-O(1) bond length is 1.99 Å. The Li(2)-O(2) bond length is 2.53 Å. The Li(2)-O(3) bond length is 2.09 Å. The Li(2)-O(4) bond length is 2.24 Å. The Li(2)-O(5) bond length is 2.68 Å. The Li(2)-O(6) bond length is 2.30 Å. V(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The V(1)-O(2) bond length is 2.12 Å. The V(1)-O(3) bond length is 1.96 Å. The V(1)-O(5) bond length is 2.10 Å. The V(1)-O(6) bond length is 2.04 Å. Both V(1)-O(4) bond lengths are 2.02 Å. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.35 Å. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.43 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-53°. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.54 Å. Both P(1)-O(4) bond lengths are 1.56 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one B(1) atom to form OLi3B tetrahedra that share corners with three equivalent O(3)Li2VB tetrahedra and corners with four equivalent O(4)Li2VP trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one V(1), and one B(1) atom. In the third O site, O(3) is bonded to two equivalent Li(2), one V(1), and one B(1) atom to form distorted OLi2VB tetrahedra that share corners with three equivalent O(1)Li3B tetrahedra and corners with four equivalent O(4)Li2VP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(1), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share corners with two equivalent O(3)Li2VB tetrahedra, corners with two equivalent O(1)Li3B tetrahedra, a cornercorner with one O(4)Li2VP trigonal pyramid, and an edgeedge with one O(4)Li2VP trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(2), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one V(1), and one P(1) atom.

[CIF] data_Li3VBPO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.413 _cell_length_b 5.058 _cell_length_c 8.485 _cell_angle_alpha 84.418 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3VBPO7 _chemical_formula_sum 'Li6 V2 B2 P2 O14' _cell_volume 273.927 _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 0.750 0.244 0.908 1.0 Li Li1 1 0.004 0.745 0.767 1.0 Li Li2 1 0.496 0.745 0.767 1.0 Li Li3 1 0.504 0.255 0.233 1.0 Li Li4 1 0.996 0.255 0.233 1.0 Li Li5 1 0.250 0.756 0.092 1.0 V V6 1 0.250 0.210 0.677 1.0 V V7 1 0.750 0.790 0.323 1.0 B B8 1 0.250 0.286 0.958 1.0 B B9 1 0.750 0.714 0.042 1.0 P P10 1 0.750 0.268 0.582 1.0 P P11 1 0.250 0.732 0.418 1.0 O O12 1 0.750 0.642 0.893 1.0 O O13 1 0.250 0.028 0.912 1.0 O O14 1 0.250 0.482 0.825 1.0 O O15 1 0.938 0.172 0.690 1.0 O O16 1 0.562 0.172 0.690 1.0 O O17 1 0.750 0.573 0.547 1.0 O O18 1 0.250 0.860 0.576 1.0 O O19 1 0.750 0.140 0.424 1.0 O O20 1 0.250 0.427 0.453 1.0 O O21 1 0.438 0.828 0.310 1.0 O O22 1 0.062 0.828 0.310 1.0 O O23 1 0.750 0.518 0.175 1.0 O O24 1 0.750 0.972 0.088 1.0 O O25 1 0.250 0.358 0.107 1.0 [/CIF]

HfO2

Pbca

orthorhombic

HfO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. Hf(1) is bonded to three equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing HfO7 pentagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf(1) atoms. In the second O site, O(2) is bonded to four equivalent Hf(1) atoms to form a mixture of corner and edge-sharing OHf4 tetrahedra.

HfO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. Hf(1) is bonded to three equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing HfO7 pentagonal bipyramids. There are a spread of Hf(1)-O(1) bond distances ranging from 2.04-2.11 Å. There are a spread of Hf(1)-O(2) bond distances ranging from 2.16-2.22 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf(1) atoms. In the second O site, O(2) is bonded to four equivalent Hf(1) atoms to form a mixture of corner and edge-sharing OHf4 tetrahedra.

[CIF] data_HfO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.094 _cell_length_b 5.141 _cell_length_c 5.259 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfO2 _chemical_formula_sum 'Hf8 O16' _cell_volume 272.918 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.138 0.959 0.343 1.0 Hf Hf1 1 0.138 0.541 0.843 1.0 Hf Hf2 1 0.362 0.459 0.343 1.0 Hf Hf3 1 0.362 0.041 0.843 1.0 Hf Hf4 1 0.638 0.959 0.157 1.0 Hf Hf5 1 0.638 0.541 0.657 1.0 Hf Hf6 1 0.862 0.459 0.157 1.0 Hf Hf7 1 0.862 0.041 0.657 1.0 O O8 1 0.034 0.831 0.667 1.0 O O9 1 0.034 0.669 0.167 1.0 O O10 1 0.224 0.248 0.088 1.0 O O11 1 0.224 0.252 0.588 1.0 O O12 1 0.276 0.748 0.088 1.0 O O13 1 0.276 0.752 0.588 1.0 O O14 1 0.466 0.169 0.167 1.0 O O15 1 0.466 0.331 0.667 1.0 O O16 1 0.534 0.669 0.333 1.0 O O17 1 0.534 0.831 0.833 1.0 O O18 1 0.724 0.248 0.412 1.0 O O19 1 0.724 0.252 0.912 1.0 O O20 1 0.776 0.748 0.412 1.0 O O21 1 0.776 0.752 0.912 1.0 O O22 1 0.966 0.169 0.333 1.0 O O23 1 0.966 0.331 0.833 1.0 [/CIF]

MgV4O5F7

P1

triclinic

MgV4O5F7 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(2), one F(4), and one F(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one F(3), one F(4), and one F(5) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(2)O3F3 octahedra and corners with four equivalent V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 17-42°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one F(2), one F(4), and one F(6) atom to form VO3F3 octahedra that share corners with two equivalent V(1)O3F3 octahedra and corners with four equivalent V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 20-45°. In the third V site, V(3) is bonded to one O(1), one O(5), one F(1), one F(3), one F(5), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(4)O2F4 octahedra and corners with four equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-41°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one F(1), one F(2), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(3)O2F4 octahedra and corners with four equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 20-45°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the fifth O site, O(5) is bonded in a linear geometry to one V(1) and one V(3) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom.

MgV4O5F7 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(2), one F(4), and one F(7) atom. The Mg(1)-O(1) bond length is 2.00 Å. The Mg(1)-O(2) bond length is 2.11 Å. The Mg(1)-F(2) bond length is 2.04 Å. The Mg(1)-F(4) bond length is 1.99 Å. The Mg(1)-F(7) bond length is 2.10 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one F(3), one F(4), and one F(5) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(2)O3F3 octahedra and corners with four equivalent V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 17-42°. The V(1)-O(1) bond length is 1.92 Å. The V(1)-O(3) bond length is 1.69 Å. The V(1)-O(5) bond length is 1.96 Å. The V(1)-F(3) bond length is 2.01 Å. The V(1)-F(4) bond length is 2.34 Å. The V(1)-F(5) bond length is 1.98 Å. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one F(2), one F(4), and one F(6) atom to form VO3F3 octahedra that share corners with two equivalent V(1)O3F3 octahedra and corners with four equivalent V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 20-45°. The V(2)-O(2) bond length is 1.83 Å. The V(2)-O(3) bond length is 1.95 Å. The V(2)-O(4) bond length is 1.76 Å. The V(2)-F(2) bond length is 2.12 Å. The V(2)-F(4) bond length is 2.16 Å. The V(2)-F(6) bond length is 1.97 Å. In the third V site, V(3) is bonded to one O(1), one O(5), one F(1), one F(3), one F(5), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(4)O2F4 octahedra and corners with four equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-41°. The V(3)-O(1) bond length is 1.91 Å. The V(3)-O(5) bond length is 1.73 Å. The V(3)-F(1) bond length is 1.96 Å. The V(3)-F(3) bond length is 2.03 Å. The V(3)-F(5) bond length is 2.03 Å. The V(3)-F(7) bond length is 2.10 Å. In the fourth V site, V(4) is bonded to one O(2), one O(4), one F(1), one F(2), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(3)O2F4 octahedra and corners with four equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 20-45°. The V(4)-O(2) bond length is 1.95 Å. The V(4)-O(4) bond length is 1.89 Å. The V(4)-F(1) bond length is 2.00 Å. The V(4)-F(2) bond length is 2.07 Å. The V(4)-F(6) bond length is 2.00 Å. The V(4)-F(7) bond length is 2.06 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the fifth O site, O(5) is bonded in a linear geometry to one V(1) and one V(3) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom.

[CIF] data_MgV4O5F7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.129 _cell_length_b 7.709 _cell_length_c 5.440 _cell_angle_alpha 93.003 _cell_angle_beta 86.307 _cell_angle_gamma 88.871 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV4O5F7 _chemical_formula_sum 'Mg1 V4 O5 F7' _cell_volume 214.267 _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 0.976 0.768 0.418 1.0 V V1 1 0.520 0.467 0.494 1.0 V V2 1 0.497 0.013 0.508 1.0 V V3 1 0.003 0.492 0.990 1.0 V V4 1 0.002 0.007 0.007 1.0 O O5 1 0.801 0.555 0.290 1.0 O O6 1 0.731 0.943 0.252 1.0 O O7 1 0.599 0.255 0.512 1.0 O O8 1 0.292 0.035 0.780 1.0 O O9 1 0.209 0.474 0.725 1.0 F F10 1 0.880 0.253 0.988 1.0 F F11 1 0.806 0.917 0.707 1.0 F F12 1 0.710 0.563 0.780 1.0 F F13 1 0.351 0.752 0.486 1.0 F F14 1 0.300 0.442 0.207 1.0 F F15 1 0.208 0.064 0.301 1.0 F F16 1 0.113 0.751 0.044 1.0 [/CIF]

(HoO8I)2O2

P2_1/c

monoclinic

(HoO8I)2O2 crystallizes in the monoclinic P2_1/c space group. The structure consists of two hydrogen peroxide molecules inside a HoO8I framework. In the HoO8I framework, Ho(1) is bonded to one O(3), one O(4), one O(6), one O(7), one O(9), and two equivalent O(1) atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one I(1)O6 octahedra, edges with two equivalent I(1)O6 octahedra, and an edgeedge with one Ho(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a water-like geometry to one Ho(1) and one I(1) atom. In the second O site, O(8) is bonded in a bent 120 degrees geometry to one O(4) and one I(1) atom. In the third O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho(1) and one I(1) atom. In the fourth O site, O(9) is bonded in a bent 150 degrees geometry to one Ho(1) and one O(2) atom. In the fifth O site, O(2) is bonded in a bent 120 degrees geometry to one O(9) and one I(1) atom. In the sixth O site, O(3) is bonded in a water-like geometry to one Ho(1) and one I(1) atom. In the seventh O site, O(4) is bonded in a bent 120 degrees geometry to one Ho(1) and one O(8) atom. In the eighth O site, O(6) is bonded in a water-like geometry to one Ho(1) and one I(1) atom. I(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form IO6 octahedra that share a cornercorner with one Ho(1)O7 pentagonal bipyramid and edges with two equivalent Ho(1)O7 pentagonal bipyramids.

(HoO8I)2O2 crystallizes in the monoclinic P2_1/c space group. The structure consists of two hydrogen peroxide molecules inside a HoO8I framework. In the HoO8I framework, Ho(1) is bonded to one O(3), one O(4), one O(6), one O(7), one O(9), and two equivalent O(1) atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one I(1)O6 octahedra, edges with two equivalent I(1)O6 octahedra, and an edgeedge with one Ho(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. The Ho(1)-O(3) bond length is 2.30 Å. The Ho(1)-O(4) bond length is 2.46 Å. The Ho(1)-O(6) bond length is 2.29 Å. The Ho(1)-O(7) bond length is 2.28 Å. The Ho(1)-O(9) bond length is 2.60 Å. There is one shorter (2.34 Å) and one longer (2.36 Å) Ho(1)-O(1) bond length. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a water-like geometry to one Ho(1) and one I(1) atom. The O(7)-I(1) bond length is 1.87 Å. In the second O site, O(8) is bonded in a bent 120 degrees geometry to one O(4) and one I(1) atom. The O(8)-O(4) bond length is 1.30 Å. The O(8)-I(1) bond length is 2.28 Å. In the third O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho(1) and one I(1) atom. The O(1)-I(1) bond length is 1.96 Å. In the fourth O site, O(9) is bonded in a bent 150 degrees geometry to one Ho(1) and one O(2) atom. The O(9)-O(2) bond length is 1.28 Å. In the fifth O site, O(2) is bonded in a bent 120 degrees geometry to one O(9) and one I(1) atom. The O(2)-I(1) bond length is 2.33 Å. In the sixth O site, O(3) is bonded in a water-like geometry to one Ho(1) and one I(1) atom. The O(3)-I(1) bond length is 1.88 Å. In the seventh O site, O(4) is bonded in a bent 120 degrees geometry to one Ho(1) and one O(8) atom. In the eighth O site, O(6) is bonded in a water-like geometry to one Ho(1) and one I(1) atom. The O(6)-I(1) bond length is 1.87 Å. I(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form IO6 octahedra that share a cornercorner with one Ho(1)O7 pentagonal bipyramid and edges with two equivalent Ho(1)O7 pentagonal bipyramids.

[CIF] data_HoIO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.792 _cell_length_b 6.650 _cell_length_c 10.268 _cell_angle_alpha 58.550 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoIO9 _chemical_formula_sum 'Ho4 I4 O36' _cell_volume 628.650 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.084 0.227 0.309 1.0 Ho Ho1 1 0.584 0.773 0.191 1.0 Ho Ho2 1 0.916 0.773 0.691 1.0 Ho Ho3 1 0.416 0.227 0.809 1.0 I I4 1 0.328 0.992 0.253 1.0 I I5 1 0.828 0.008 0.247 1.0 I I6 1 0.672 0.008 0.747 1.0 I I7 1 0.172 0.992 0.753 1.0 O O8 1 0.427 0.055 0.076 1.0 O O9 1 0.927 0.945 0.424 1.0 O O10 1 0.573 0.945 0.924 1.0 O O11 1 0.073 0.055 0.576 1.0 O O12 1 0.458 0.186 0.333 1.0 O O13 1 0.958 0.814 0.167 1.0 O O14 1 0.542 0.814 0.667 1.0 O O15 1 0.042 0.186 0.833 1.0 O O16 1 0.225 0.253 0.133 1.0 O O17 1 0.725 0.747 0.367 1.0 O O18 1 0.775 0.747 0.867 1.0 O O19 1 0.275 0.253 0.633 1.0 O O20 1 0.209 0.542 0.302 1.0 O O21 1 0.709 0.458 0.198 1.0 O O22 1 0.791 0.458 0.698 1.0 O O23 1 0.291 0.542 0.802 1.0 O O24 1 0.052 0.544 0.488 1.0 O O25 1 0.552 0.456 0.012 1.0 O O26 1 0.948 0.456 0.512 1.0 O O27 1 0.448 0.544 0.988 1.0 O O28 1 0.942 0.251 0.136 1.0 O O29 1 0.442 0.749 0.364 1.0 O O30 1 0.058 0.749 0.864 1.0 O O31 1 0.558 0.251 0.636 1.0 O O32 1 0.723 0.076 0.083 1.0 O O33 1 0.223 0.924 0.417 1.0 O O34 1 0.277 0.924 0.917 1.0 O O35 1 0.777 0.076 0.583 1.0 O O36 1 0.702 0.234 0.297 1.0 O O37 1 0.202 0.766 0.203 1.0 O O38 1 0.298 0.766 0.703 1.0 O O39 1 0.798 0.234 0.797 1.0 O O40 1 0.443 0.407 0.279 1.0 O O41 1 0.943 0.593 0.221 1.0 O O42 1 0.557 0.593 0.721 1.0 O O43 1 0.057 0.407 0.779 1.0 [/CIF]

CuCr2S4

Pnma

orthorhombic

CuCr2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the second Cr site, Cr(2) is bonded to one S(4), two equivalent S(1), and three equivalent S(3) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. Cu(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), two equivalent Cr(2), and one Cu(1) atom to form SCr3Cu tetrahedra that share corners with two equivalent S(1)Cr3Cu tetrahedra, corners with six equivalent S(3)Cr3Cu2 trigonal bipyramids, and an edgeedge with one S(3)Cr3Cu2 trigonal bipyramid. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded to three equivalent Cr(2) and two equivalent Cu(1) atoms to form distorted SCr3Cu2 trigonal bipyramids that share corners with six equivalent S(1)Cr3Cu tetrahedra, an edgeedge with one S(1)Cr3Cu tetrahedra, and edges with four equivalent S(3)Cr3Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Cr(2), two equivalent Cr(1), and two equivalent Cu(1) atoms.

CuCr2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. The Cr(1)-S(1) bond length is 2.35 Å. Both Cr(1)-S(4) bond lengths are 2.33 Å. There is one shorter (2.35 Å) and two longer (2.41 Å) Cr(1)-S(2) bond lengths. In the second Cr site, Cr(2) is bonded to one S(4), two equivalent S(1), and three equivalent S(3) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. The Cr(2)-S(4) bond length is 2.46 Å. Both Cr(2)-S(1) bond lengths are 2.34 Å. There is one shorter (2.40 Å) and two longer (2.41 Å) Cr(2)-S(3) bond lengths. Cu(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. The Cu(1)-S(1) bond length is 2.33 Å. Both Cu(1)-S(2) bond lengths are 2.58 Å. Both Cu(1)-S(3) bond lengths are 2.70 Å. Both Cu(1)-S(4) bond lengths are 2.87 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), two equivalent Cr(2), and one Cu(1) atom to form SCr3Cu tetrahedra that share corners with two equivalent S(1)Cr3Cu tetrahedra, corners with six equivalent S(3)Cr3Cu2 trigonal bipyramids, and an edgeedge with one S(3)Cr3Cu2 trigonal bipyramid. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded to three equivalent Cr(2) and two equivalent Cu(1) atoms to form distorted SCr3Cu2 trigonal bipyramids that share corners with six equivalent S(1)Cr3Cu tetrahedra, an edgeedge with one S(1)Cr3Cu tetrahedra, and edges with four equivalent S(3)Cr3Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Cr(2), two equivalent Cr(1), and two equivalent Cu(1) atoms.

[CIF] data_Cr2CuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.427 _cell_length_b 10.758 _cell_length_c 12.238 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2CuS4 _chemical_formula_sum 'Cr8 Cu4 S16' _cell_volume 451.143 _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 0.250 0.047 0.124 1.0 Cr Cr1 1 0.750 0.953 0.876 1.0 Cr Cr2 1 0.750 0.453 0.624 1.0 Cr Cr3 1 0.250 0.547 0.376 1.0 Cr Cr4 1 0.250 0.102 0.587 1.0 Cr Cr5 1 0.750 0.898 0.413 1.0 Cr Cr6 1 0.750 0.398 0.087 1.0 Cr Cr7 1 0.250 0.602 0.913 1.0 Cu Cu8 1 0.250 0.265 0.339 1.0 Cu Cu9 1 0.750 0.735 0.661 1.0 Cu Cu10 1 0.750 0.235 0.839 1.0 Cu Cu11 1 0.250 0.765 0.161 1.0 S S12 1 0.750 0.071 0.715 1.0 S S13 1 0.250 0.929 0.285 1.0 S S14 1 0.250 0.429 0.215 1.0 S S15 1 0.750 0.571 0.785 1.0 S S16 1 0.250 0.095 0.937 1.0 S S17 1 0.750 0.905 0.063 1.0 S S18 1 0.750 0.405 0.437 1.0 S S19 1 0.250 0.595 0.563 1.0 S S20 1 0.750 0.117 0.450 1.0 S S21 1 0.250 0.883 0.550 1.0 S S22 1 0.250 0.383 0.950 1.0 S S23 1 0.750 0.617 0.050 1.0 S S24 1 0.750 0.187 0.164 1.0 S S25 1 0.250 0.813 0.836 1.0 S S26 1 0.250 0.313 0.664 1.0 S S27 1 0.750 0.687 0.336 1.0 [/CIF]

Dy2MnSbO7

Imma

orthorhombic

Dy2MnSbO7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent Dy(1)O8 hexagonal bipyramids, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. In the second Dy site, Dy(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms. Mn(1) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, and edges with two equivalent Dy(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 51-53°. Sb(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Dy(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Dy(1) and two equivalent Dy(2) atoms to form ODy4 tetrahedra that share corners with two equivalent O(3)Dy2Mn2 tetrahedra, corners with two equivalent O(2)Dy2Sb2 tetrahedra, corners with four equivalent O(1)Dy4 tetrahedra, corners with eight equivalent O(4)Dy2MnSb tetrahedra, an edgeedge with one O(3)Dy2Mn2 tetrahedra, an edgeedge with one O(2)Dy2Sb2 tetrahedra, and edges with four equivalent O(4)Dy2MnSb tetrahedra. In the second O site, O(2) is bonded to two equivalent Dy(1) and two equivalent Sb(1) atoms to form distorted ODy2Sb2 tetrahedra that share corners with two equivalent O(1)Dy4 tetrahedra, corners with four equivalent O(2)Dy2Sb2 tetrahedra, corners with eight equivalent O(4)Dy2MnSb tetrahedra, an edgeedge with one O(1)Dy4 tetrahedra, and edges with four equivalent O(4)Dy2MnSb tetrahedra. In the third O site, O(3) is bonded to two equivalent Dy(2) and two equivalent Mn(1) atoms to form distorted ODy2Mn2 tetrahedra that share corners with two equivalent O(1)Dy4 tetrahedra, corners with four equivalent O(3)Dy2Mn2 tetrahedra, corners with eight equivalent O(4)Dy2MnSb tetrahedra, an edgeedge with one O(1)Dy4 tetrahedra, and edges with four equivalent O(4)Dy2MnSb tetrahedra. In the fourth O site, O(4) is bonded to one Dy(1), one Dy(2), one Mn(1), and one Sb(1) atom to form distorted ODy2MnSb tetrahedra that share corners with two equivalent O(3)Dy2Mn2 tetrahedra, corners with two equivalent O(2)Dy2Sb2 tetrahedra, corners with two equivalent O(1)Dy4 tetrahedra, corners with eight equivalent O(4)Dy2MnSb tetrahedra, an edgeedge with one O(3)Dy2Mn2 tetrahedra, an edgeedge with one O(2)Dy2Sb2 tetrahedra, an edgeedge with one O(1)Dy4 tetrahedra, and edges with two equivalent O(4)Dy2MnSb tetrahedra.

Dy2MnSbO7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent Dy(1)O8 hexagonal bipyramids, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. Both Dy(1)-O(1) bond lengths are 2.22 Å. Both Dy(1)-O(2) bond lengths are 2.52 Å. All Dy(1)-O(4) bond lengths are 2.49 Å. In the second Dy site, Dy(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms. Both Dy(2)-O(1) bond lengths are 2.26 Å. Both Dy(2)-O(3) bond lengths are 2.56 Å. All Dy(2)-O(4) bond lengths are 2.47 Å. Mn(1) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, and edges with two equivalent Dy(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 51-53°. Both Mn(1)-O(3) bond lengths are 1.98 Å. All Mn(1)-O(4) bond lengths are 2.10 Å. Sb(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Dy(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-53°. Both Sb(1)-O(2) bond lengths are 2.04 Å. All Sb(1)-O(4) bond lengths are 1.99 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Dy(1) and two equivalent Dy(2) atoms to form ODy4 tetrahedra that share corners with two equivalent O(3)Dy2Mn2 tetrahedra, corners with two equivalent O(2)Dy2Sb2 tetrahedra, corners with four equivalent O(1)Dy4 tetrahedra, corners with eight equivalent O(4)Dy2MnSb tetrahedra, an edgeedge with one O(3)Dy2Mn2 tetrahedra, an edgeedge with one O(2)Dy2Sb2 tetrahedra, and edges with four equivalent O(4)Dy2MnSb tetrahedra. In the second O site, O(2) is bonded to two equivalent Dy(1) and two equivalent Sb(1) atoms to form distorted ODy2Sb2 tetrahedra that share corners with two equivalent O(1)Dy4 tetrahedra, corners with four equivalent O(2)Dy2Sb2 tetrahedra, corners with eight equivalent O(4)Dy2MnSb tetrahedra, an edgeedge with one O(1)Dy4 tetrahedra, and edges with four equivalent O(4)Dy2MnSb tetrahedra. In the third O site, O(3) is bonded to two equivalent Dy(2) and two equivalent Mn(1) atoms to form distorted ODy2Mn2 tetrahedra that share corners with two equivalent O(1)Dy4 tetrahedra, corners with four equivalent O(3)Dy2Mn2 tetrahedra, corners with eight equivalent O(4)Dy2MnSb tetrahedra, an edgeedge with one O(1)Dy4 tetrahedra, and edges with four equivalent O(4)Dy2MnSb tetrahedra. In the fourth O site, O(4) is bonded to one Dy(1), one Dy(2), one Mn(1), and one Sb(1) atom to form distorted ODy2MnSb tetrahedra that share corners with two equivalent O(3)Dy2Mn2 tetrahedra, corners with two equivalent O(2)Dy2Sb2 tetrahedra, corners with two equivalent O(1)Dy4 tetrahedra, corners with eight equivalent O(4)Dy2MnSb tetrahedra, an edgeedge with one O(3)Dy2Mn2 tetrahedra, an edgeedge with one O(2)Dy2Sb2 tetrahedra, an edgeedge with one O(1)Dy4 tetrahedra, and edges with two equivalent O(4)Dy2MnSb tetrahedra.

[CIF] data_Dy2MnSbO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.321 _cell_length_b 7.321 _cell_length_c 7.321 _cell_angle_alpha 121.669 _cell_angle_beta 118.610 _cell_angle_gamma 89.779 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2MnSbO7 _chemical_formula_sum 'Dy4 Mn2 Sb2 O14' _cell_volume 276.613 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.000 0.500 0.000 1.0 Dy Dy1 1 0.000 0.000 0.500 1.0 Dy Dy2 1 0.000 0.500 0.500 1.0 Dy Dy3 1 0.500 0.500 0.000 1.0 Mn Mn4 1 0.500 0.000 0.000 1.0 Mn Mn5 1 0.500 0.500 0.500 1.0 Sb Sb6 1 0.500 0.000 0.500 1.0 Sb Sb7 1 0.000 0.000 0.000 1.0 O O8 1 0.873 0.623 0.250 1.0 O O9 1 0.127 0.377 0.750 1.0 O O10 1 0.829 0.079 0.750 1.0 O O11 1 0.418 0.668 0.750 1.0 O O12 1 0.842 0.666 0.759 1.0 O O13 1 0.406 0.083 0.741 1.0 O O14 1 0.842 0.083 0.176 1.0 O O15 1 0.406 0.666 0.324 1.0 O O16 1 0.171 0.921 0.250 1.0 O O17 1 0.582 0.332 0.250 1.0 O O18 1 0.158 0.334 0.241 1.0 O O19 1 0.594 0.917 0.259 1.0 O O20 1 0.158 0.917 0.824 1.0 O O21 1 0.594 0.334 0.676 1.0 [/CIF]

LiTb4Al2(FeO6)2

P1

triclinic

LiTb4Al2(FeO6)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(2), and one O(6) atom. There are four inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(8), and one O(9) atom. In the second Tb site, Tb(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), and one O(9) atom. In the third Tb site, Tb(3) is bonded in a 7-coordinate geometry to one O(10), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. In the fourth Tb site, Tb(4) is bonded in a 7-coordinate geometry to one O(10), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with four equivalent Al(2)O6 octahedra and a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 15-56°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(3), one O(6), and one O(7) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Al(2)O6 octahedra and corners with three equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(2), one O(4), one O(6), and one O(7) atom to form distorted AlO5 trigonal bipyramids that share a cornercorner with one Fe(1)O5 trigonal bipyramid and corners with three equivalent Fe(2)O5 trigonal bipyramids. In the second Al site, Al(2) is bonded to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom to form AlO6 octahedra that share a cornercorner with one Fe(2)O5 trigonal bipyramid and corners with four equivalent Fe(1)O5 trigonal bipyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Tb(1), one Tb(2), and one Al(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Tb(1), one Tb(2), and one Al(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Tb(3), one Tb(4), one Fe(2), and one Al(2) atom. In the fourth O site, O(4) is bonded to one Tb(3), one Tb(4), one Fe(1), and one Al(1) atom to form distorted OTb2AlFe tetrahedra that share a cornercorner with one O(8)Tb3AlFe trigonal bipyramid, corners with three equivalent O(7)Tb2AlFe trigonal pyramids, and an edgeedge with one O(8)Tb3AlFe trigonal bipyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Tb(1), one Tb(2), one Tb(4), one Fe(1), and one Al(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Tb(2), one Tb(3), one Fe(2), and one Al(1) atom. In the seventh O site, O(7) is bonded to one Tb(3), one Tb(4), one Fe(2), and one Al(1) atom to form distorted OTb2AlFe trigonal pyramids that share a cornercorner with one O(11)LiTb2Fe tetrahedra, corners with three equivalent O(4)Tb2AlFe tetrahedra, and corners with two equivalent O(8)Tb3AlFe trigonal bipyramids. In the eighth O site, O(8) is bonded to one Tb(1), one Tb(3), one Tb(4), one Fe(1), and one Al(2) atom to form distorted OTb3AlFe trigonal bipyramids that share a cornercorner with one O(11)LiTb2Fe tetrahedra, a cornercorner with one O(4)Tb2AlFe tetrahedra, corners with two equivalent O(7)Tb2AlFe trigonal pyramids, and an edgeedge with one O(4)Tb2AlFe tetrahedra. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Tb(1), one Tb(2), one Tb(3), one Tb(4), one Fe(1), and one Al(2) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Tb(3), one Tb(4), one Fe(2), and one Al(1) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Tb(1), one Tb(2), and one Fe(2) atom to form distorted OLiTb2Fe tetrahedra that share a cornercorner with one O(8)Tb3AlFe trigonal bipyramid and a cornercorner with one O(7)Tb2AlFe trigonal pyramid. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), one Tb(1), one Tb(2), one Fe(1), and one Al(2) atom.

LiTb4Al2(FeO6)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(2), and one O(6) atom. The Li(1)-O(11) bond length is 1.78 Å. The Li(1)-O(12) bond length is 2.28 Å. The Li(1)-O(2) bond length is 1.86 Å. The Li(1)-O(6) bond length is 1.88 Å. There are four inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(8), and one O(9) atom. The Tb(1)-O(1) bond length is 2.19 Å. The Tb(1)-O(11) bond length is 2.31 Å. The Tb(1)-O(12) bond length is 2.34 Å. The Tb(1)-O(2) bond length is 2.17 Å. The Tb(1)-O(5) bond length is 2.51 Å. The Tb(1)-O(8) bond length is 2.40 Å. The Tb(1)-O(9) bond length is 2.86 Å. In the second Tb site, Tb(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), and one O(9) atom. The Tb(2)-O(1) bond length is 2.17 Å. The Tb(2)-O(11) bond length is 2.27 Å. The Tb(2)-O(12) bond length is 2.49 Å. The Tb(2)-O(2) bond length is 2.36 Å. The Tb(2)-O(5) bond length is 2.29 Å. The Tb(2)-O(6) bond length is 2.48 Å. The Tb(2)-O(9) bond length is 2.80 Å. In the third Tb site, Tb(3) is bonded in a 7-coordinate geometry to one O(10), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. The Tb(3)-O(10) bond length is 2.33 Å. The Tb(3)-O(3) bond length is 2.52 Å. The Tb(3)-O(4) bond length is 2.19 Å. The Tb(3)-O(6) bond length is 2.61 Å. The Tb(3)-O(7) bond length is 2.33 Å. The Tb(3)-O(8) bond length is 2.31 Å. The Tb(3)-O(9) bond length is 2.47 Å. In the fourth Tb site, Tb(4) is bonded in a 7-coordinate geometry to one O(10), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. The Tb(4)-O(10) bond length is 2.44 Å. The Tb(4)-O(3) bond length is 2.39 Å. The Tb(4)-O(4) bond length is 2.28 Å. The Tb(4)-O(5) bond length is 2.35 Å. The Tb(4)-O(7) bond length is 2.33 Å. The Tb(4)-O(8) bond length is 2.47 Å. The Tb(4)-O(9) bond length is 2.37 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with four equivalent Al(2)O6 octahedra and a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 15-56°. The Fe(1)-O(12) bond length is 1.97 Å. The Fe(1)-O(4) bond length is 2.12 Å. The Fe(1)-O(5) bond length is 2.32 Å. The Fe(1)-O(8) bond length is 2.04 Å. The Fe(1)-O(9) bond length is 2.20 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(3), one O(6), and one O(7) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Al(2)O6 octahedra and corners with three equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. The Fe(2)-O(10) bond length is 2.00 Å. The Fe(2)-O(11) bond length is 1.92 Å. The Fe(2)-O(3) bond length is 2.07 Å. The Fe(2)-O(6) bond length is 1.99 Å. The Fe(2)-O(7) bond length is 2.07 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(2), one O(4), one O(6), and one O(7) atom to form distorted AlO5 trigonal bipyramids that share a cornercorner with one Fe(1)O5 trigonal bipyramid and corners with three equivalent Fe(2)O5 trigonal bipyramids. The Al(1)-O(10) bond length is 1.94 Å. The Al(1)-O(2) bond length is 1.83 Å. The Al(1)-O(4) bond length is 1.86 Å. The Al(1)-O(6) bond length is 1.94 Å. The Al(1)-O(7) bond length is 1.84 Å. In the second Al site, Al(2) is bonded to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom to form AlO6 octahedra that share a cornercorner with one Fe(2)O5 trigonal bipyramid and corners with four equivalent Fe(1)O5 trigonal bipyramids. The Al(2)-O(1) bond length is 1.89 Å. The Al(2)-O(12) bond length is 2.00 Å. The Al(2)-O(3) bond length is 1.98 Å. The Al(2)-O(5) bond length is 1.95 Å. The Al(2)-O(8) bond length is 2.07 Å. The Al(2)-O(9) bond length is 1.94 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Tb(1), one Tb(2), and one Al(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Tb(1), one Tb(2), and one Al(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Tb(3), one Tb(4), one Fe(2), and one Al(2) atom. In the fourth O site, O(4) is bonded to one Tb(3), one Tb(4), one Fe(1), and one Al(1) atom to form distorted OTb2AlFe tetrahedra that share a cornercorner with one O(8)Tb3AlFe trigonal bipyramid, corners with three equivalent O(7)Tb2AlFe trigonal pyramids, and an edgeedge with one O(8)Tb3AlFe trigonal bipyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Tb(1), one Tb(2), one Tb(4), one Fe(1), and one Al(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Tb(2), one Tb(3), one Fe(2), and one Al(1) atom. In the seventh O site, O(7) is bonded to one Tb(3), one Tb(4), one Fe(2), and one Al(1) atom to form distorted OTb2AlFe trigonal pyramids that share a cornercorner with one O(11)LiTb2Fe tetrahedra, corners with three equivalent O(4)Tb2AlFe tetrahedra, and corners with two equivalent O(8)Tb3AlFe trigonal bipyramids. In the eighth O site, O(8) is bonded to one Tb(1), one Tb(3), one Tb(4), one Fe(1), and one Al(2) atom to form distorted OTb3AlFe trigonal bipyramids that share a cornercorner with one O(11)LiTb2Fe tetrahedra, a cornercorner with one O(4)Tb2AlFe tetrahedra, corners with two equivalent O(7)Tb2AlFe trigonal pyramids, and an edgeedge with one O(4)Tb2AlFe tetrahedra. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Tb(1), one Tb(2), one Tb(3), one Tb(4), one Fe(1), and one Al(2) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Tb(3), one Tb(4), one Fe(2), and one Al(1) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Tb(1), one Tb(2), and one Fe(2) atom to form distorted OLiTb2Fe tetrahedra that share a cornercorner with one O(8)Tb3AlFe trigonal bipyramid and a cornercorner with one O(7)Tb2AlFe trigonal pyramid. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), one Tb(1), one Tb(2), one Fe(1), and one Al(2) atom.

[CIF] data_LiTb4Al2(FeO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.450 _cell_length_b 5.660 _cell_length_c 8.433 _cell_angle_alpha 97.448 _cell_angle_beta 82.441 _cell_angle_gamma 95.774 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTb4Al2(FeO6)2 _chemical_formula_sum 'Li1 Tb4 Al2 Fe2 O12' _cell_volume 254.791 _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 0.785 0.488 0.337 1.0 Tb Tb1 1 0.429 0.611 0.170 1.0 Tb Tb2 1 0.951 0.064 0.218 1.0 Tb Tb3 1 0.497 0.441 0.739 1.0 Tb Tb4 1 0.042 0.925 0.779 1.0 Al Al5 1 0.071 0.413 0.535 1.0 Al Al6 1 0.502 0.032 0.990 1.0 Fe Fe7 1 0.977 0.494 0.964 1.0 Fe Fe8 1 0.533 0.966 0.531 1.0 O O9 1 0.335 0.982 0.196 1.0 O O10 1 0.121 0.446 0.320 1.0 O O11 1 0.636 0.037 0.761 1.0 O O12 1 0.899 0.533 0.729 1.0 O O13 1 0.772 0.842 0.010 1.0 O O14 1 0.755 0.253 0.480 1.0 O O15 1 0.235 0.175 0.591 1.0 O O16 1 0.295 0.713 0.928 1.0 O O17 1 0.246 0.225 0.950 1.0 O O18 1 0.313 0.676 0.588 1.0 O O19 1 0.701 0.785 0.347 1.0 O O20 1 0.705 0.315 0.087 1.0 [/CIF]

Er2RuCu

Fm-3m

cubic

Er2RuCu is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Cu(1) atoms. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms.

Er2RuCu is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Cu(1) atoms. All Er(1)-Ru(1) bond lengths are 2.92 Å. All Er(1)-Cu(1) bond lengths are 2.92 Å. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms.

[CIF] data_Er2CuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.768 _cell_length_b 4.768 _cell_length_c 4.768 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2CuRu _chemical_formula_sum 'Er2 Cu1 Ru1' _cell_volume 76.657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.000 0.000 0.000 1.0 Er Er1 1 0.500 0.500 0.500 1.0 Cu Cu2 1 0.250 0.250 0.250 1.0 Ru Ru3 1 0.750 0.750 0.750 1.0 [/CIF]

Mg3Ti3(AsO4)4

P2_1/c

monoclinic

Mg3Ti3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(4), one O(5), one O(7), and two equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent As(1)O4 tetrahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Mg site, Mg(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Ti(1)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra, an edgeedge with one Mg(2)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form AsO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. In the second As site, As(2) is bonded in a 3-coordinate geometry to one O(3), one O(5), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one As(2) atom. In the second O site, O(8) is bonded in a distorted T-shaped geometry to one Mg(2), one Ti(1), and one As(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one As(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to one Mg(2), one Ti(1), and one Ti(2) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one As(2) atom. In the sixth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one As(1) atom. In the seventh O site, O(5) is bonded to one Mg(1), one Ti(1), one Ti(2), and one As(2) atom to form corner-sharing OMgTi2As tetrahedra. In the eighth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one As(1) atom.

Mg3Ti3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(4), one O(5), one O(7), and two equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent As(1)O4 tetrahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. The Mg(1)-O(1) bond length is 2.11 Å. The Mg(1)-O(4) bond length is 2.30 Å. The Mg(1)-O(5) bond length is 2.10 Å. The Mg(1)-O(7) bond length is 2.21 Å. There is one shorter (2.00 Å) and one longer (2.22 Å) Mg(1)-O(3) bond length. In the second Mg site, Mg(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Ti(1)O6 octahedra. Both Mg(2)-O(2) bond lengths are 2.11 Å. Both Mg(2)-O(6) bond lengths are 2.21 Å. Both Mg(2)-O(8) bond lengths are 2.19 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra, an edgeedge with one Mg(2)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The Ti(1)-O(1) bond length is 2.15 Å. The Ti(1)-O(2) bond length is 1.76 Å. The Ti(1)-O(4) bond length is 1.98 Å. The Ti(1)-O(5) bond length is 2.07 Å. The Ti(1)-O(7) bond length is 1.99 Å. The Ti(1)-O(8) bond length is 2.23 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms. Both Ti(2)-O(2) bond lengths are 2.75 Å. Both Ti(2)-O(5) bond lengths are 2.16 Å. Both Ti(2)-O(7) bond lengths are 2.04 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form AsO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. The As(1)-O(1) bond length is 1.75 Å. The As(1)-O(4) bond length is 1.75 Å. The As(1)-O(6) bond length is 1.71 Å. The As(1)-O(8) bond length is 1.75 Å. In the second As site, As(2) is bonded in a 3-coordinate geometry to one O(3), one O(5), and one O(7) atom. The As(2)-O(3) bond length is 1.75 Å. The As(2)-O(5) bond length is 1.88 Å. The As(2)-O(7) bond length is 2.04 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one As(2) atom. In the second O site, O(8) is bonded in a distorted T-shaped geometry to one Mg(2), one Ti(1), and one As(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one As(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to one Mg(2), one Ti(1), and one Ti(2) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one As(2) atom. In the sixth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one As(1) atom. In the seventh O site, O(5) is bonded to one Mg(1), one Ti(1), one Ti(2), and one As(2) atom to form corner-sharing OMgTi2As tetrahedra. In the eighth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one As(1) atom.

[CIF] data_Mg3Ti3(AsO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.027 _cell_length_b 8.140 _cell_length_c 16.519 _cell_angle_alpha 74.869 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Ti3(AsO4)4 _chemical_formula_sum 'Mg6 Ti6 As8 O32' _cell_volume 652.547 _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 0.590 0.361 0.208 1.0 Mg Mg1 1 0.090 0.639 0.292 1.0 Mg Mg2 1 0.410 0.639 0.792 1.0 Mg Mg3 1 0.910 0.361 0.708 1.0 Mg Mg4 1 0.500 0.000 0.500 1.0 Mg Mg5 1 0.000 0.000 0.000 1.0 Ti Ti6 1 0.431 0.228 0.622 1.0 Ti Ti7 1 0.569 0.772 0.378 1.0 Ti Ti8 1 0.931 0.772 0.878 1.0 Ti Ti9 1 0.069 0.228 0.122 1.0 Ti Ti10 1 0.000 0.500 0.500 1.0 Ti Ti11 1 0.500 0.500 0.000 1.0 As As12 1 0.998 0.059 0.342 1.0 As As13 1 0.513 0.395 0.395 1.0 As As14 1 0.013 0.605 0.105 1.0 As As15 1 0.987 0.395 0.895 1.0 As As16 1 0.002 0.941 0.658 1.0 As As17 1 0.487 0.605 0.605 1.0 As As18 1 0.502 0.059 0.842 1.0 As As19 1 0.498 0.941 0.158 1.0 O O20 1 0.431 0.790 0.253 1.0 O O21 1 0.808 0.788 0.975 1.0 O O22 1 0.372 0.428 0.296 1.0 O O23 1 0.387 0.123 0.186 1.0 O O24 1 0.628 0.572 0.704 1.0 O O25 1 0.069 0.790 0.753 1.0 O O26 1 0.872 0.572 0.204 1.0 O O27 1 0.710 0.556 0.882 1.0 O O28 1 0.683 0.129 0.914 1.0 O O29 1 0.569 0.210 0.747 1.0 O O30 1 0.113 0.123 0.686 1.0 O O31 1 0.290 0.444 0.118 1.0 O O32 1 0.293 0.592 0.415 1.0 O O33 1 0.317 0.871 0.086 1.0 O O34 1 0.684 0.005 0.620 1.0 O O35 1 0.184 0.995 0.880 1.0 O O36 1 0.793 0.408 0.085 1.0 O O37 1 0.128 0.428 0.796 1.0 O O38 1 0.183 0.871 0.586 1.0 O O39 1 0.210 0.444 0.618 1.0 O O40 1 0.816 0.005 0.120 1.0 O O41 1 0.316 0.995 0.380 1.0 O O42 1 0.192 0.212 0.025 1.0 O O43 1 0.308 0.212 0.525 1.0 O O44 1 0.707 0.408 0.585 1.0 O O45 1 0.931 0.210 0.247 1.0 O O46 1 0.613 0.877 0.814 1.0 O O47 1 0.817 0.129 0.414 1.0 O O48 1 0.692 0.788 0.475 1.0 O O49 1 0.790 0.556 0.382 1.0 O O50 1 0.207 0.592 0.915 1.0 O O51 1 0.887 0.877 0.314 1.0 [/CIF]

MgCd2(CoO3)2

P1

triclinic

MgCd2(CoO3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CoO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, a faceface with one Mg(1)O6 octahedra, and a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(2), one Cd(1), and one Cd(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(2), one Cd(1), and one Cd(2) atom. In the third O site, O(3) is bonded in a distorted trigonal bipyramidal geometry to one Mg(1), one Co(1), one Co(2), one Cd(1), and one Cd(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(2), one Cd(1), and one Cd(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(2), one Cd(1), and one Cd(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(2), one Cd(1), and one Cd(2) atom.

MgCd2(CoO3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 32°. The Mg(1)-O(1) bond length is 2.10 Å. The Mg(1)-O(2) bond length is 2.16 Å. The Mg(1)-O(3) bond length is 2.09 Å. The Mg(1)-O(4) bond length is 2.10 Å. The Mg(1)-O(5) bond length is 2.06 Å. The Mg(1)-O(6) bond length is 2.13 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CoO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. The Co(1)-O(1) bond length is 2.03 Å. The Co(1)-O(2) bond length is 1.94 Å. The Co(1)-O(3) bond length is 2.14 Å. The Co(1)-O(4) bond length is 2.03 Å. The Co(1)-O(5) bond length is 2.17 Å. The Co(1)-O(6) bond length is 2.05 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, a faceface with one Mg(1)O6 octahedra, and a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. The Co(2)-O(1) bond length is 1.95 Å. The Co(2)-O(2) bond length is 2.01 Å. The Co(2)-O(3) bond length is 1.97 Å. The Co(2)-O(4) bond length is 1.96 Å. The Co(2)-O(5) bond length is 1.92 Å. The Co(2)-O(6) bond length is 1.98 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(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 Cd(1)-O(1) bond length is 2.22 Å. The Cd(1)-O(2) bond length is 2.55 Å. The Cd(1)-O(3) bond length is 2.50 Å. The Cd(1)-O(4) bond length is 2.23 Å. The Cd(1)-O(5) bond length is 2.21 Å. The Cd(1)-O(6) bond length is 2.57 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Cd(2)-O(1) bond length is 2.60 Å. The Cd(2)-O(2) bond length is 2.23 Å. The Cd(2)-O(3) bond length is 2.20 Å. The Cd(2)-O(4) bond length is 2.60 Å. The Cd(2)-O(5) bond length is 2.53 Å. The Cd(2)-O(6) bond length is 2.19 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(2), one Cd(1), and one Cd(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(2), one Cd(1), and one Cd(2) atom. In the third O site, O(3) is bonded in a distorted trigonal bipyramidal geometry to one Mg(1), one Co(1), one Co(2), one Cd(1), and one Cd(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(2), one Cd(1), and one Cd(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(2), one Cd(1), and one Cd(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(2), one Cd(1), and one Cd(2) atom.

[CIF] data_MgCd2(CoO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.776 _cell_length_b 5.903 _cell_length_c 5.856 _cell_angle_alpha 54.439 _cell_angle_beta 55.087 _cell_angle_gamma 54.412 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCd2(CoO3)2 _chemical_formula_sum 'Mg1 Cd2 Co2 O6' _cell_volume 123.560 _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 0.801 0.798 0.797 1.0 Cd Cd1 1 0.355 0.356 0.351 1.0 Cd Cd2 1 0.594 0.601 0.598 1.0 Co Co3 1 0.155 0.142 0.162 1.0 Co Co4 1 0.976 0.977 0.973 1.0 O O5 1 0.009 0.806 0.360 1.0 O O6 1 0.566 0.959 0.154 1.0 O O7 1 0.152 0.583 0.954 1.0 O O8 1 0.814 0.359 0.005 1.0 O O9 1 0.366 0.998 0.796 1.0 O O10 1 0.940 0.161 0.579 1.0 [/CIF]

Lu2SiO5

P2_1/c

monoclinic

Lu2SiO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 7-coordinate geometry to one O(4), three equivalent O(1), and three equivalent O(3) atoms. In the second Lu site, Lu(2) is bonded to one O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LuO7 pentagonal bipyramids that share corners with four equivalent Si(1)O4 tetrahedra, edges with three equivalent Lu(2)O7 pentagonal bipyramids, and an edgeedge with one Si(1)O4 tetrahedra. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with four equivalent Lu(2)O7 pentagonal bipyramids and an edgeedge with one Lu(2)O7 pentagonal bipyramid. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Lu(2) and three equivalent Lu(1) atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Lu(2) and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Lu(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Lu(1), two equivalent Lu(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Lu(2) and one Si(1) atom.

Lu2SiO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 7-coordinate geometry to one O(4), three equivalent O(1), and three equivalent O(3) atoms. The Lu(1)-O(4) bond length is 2.28 Å. There are a spread of Lu(1)-O(1) bond distances ranging from 2.14-2.21 Å. There are a spread of Lu(1)-O(3) bond distances ranging from 2.26-2.63 Å. In the second Lu site, Lu(2) is bonded to one O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LuO7 pentagonal bipyramids that share corners with four equivalent Si(1)O4 tetrahedra, edges with three equivalent Lu(2)O7 pentagonal bipyramids, and an edgeedge with one Si(1)O4 tetrahedra. The Lu(2)-O(1) bond length is 2.17 Å. There is one shorter (2.23 Å) and one longer (2.28 Å) Lu(2)-O(2) bond length. There is one shorter (2.19 Å) and one longer (2.37 Å) Lu(2)-O(4) bond length. There is one shorter (2.16 Å) and one longer (2.25 Å) Lu(2)-O(5) bond length. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with four equivalent Lu(2)O7 pentagonal bipyramids and an edgeedge with one Lu(2)O7 pentagonal bipyramid. The Si(1)-O(2) bond length is 1.61 Å. The Si(1)-O(3) bond length is 1.66 Å. The Si(1)-O(4) bond length is 1.66 Å. The Si(1)-O(5) bond length is 1.62 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Lu(2) and three equivalent Lu(1) atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Lu(2) and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Lu(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Lu(1), two equivalent Lu(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Lu(2) and one Si(1) atom.

[CIF] data_Lu2SiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.555 _cell_length_b 6.544 _cell_length_c 8.974 _cell_angle_alpha 90.000 _cell_angle_beta 100.022 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2SiO5 _chemical_formula_sum 'Lu8 Si4 O20' _cell_volume 379.084 _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 Lu Lu0 1 0.274 0.118 0.465 1.0 Lu Lu1 1 0.226 0.618 0.535 1.0 Lu Lu2 1 0.726 0.882 0.535 1.0 Lu Lu3 1 0.774 0.382 0.465 1.0 Lu Lu4 1 0.990 0.642 0.852 1.0 Lu Lu5 1 0.510 0.142 0.148 1.0 Lu Lu6 1 0.010 0.358 0.148 1.0 Lu Lu7 1 0.490 0.858 0.852 1.0 Si Si8 1 0.987 0.099 0.798 1.0 Si Si9 1 0.513 0.599 0.202 1.0 Si Si10 1 0.013 0.901 0.202 1.0 Si Si11 1 0.487 0.401 0.798 1.0 O O12 1 0.420 0.878 0.606 1.0 O O13 1 0.080 0.378 0.394 1.0 O O14 1 0.580 0.122 0.394 1.0 O O15 1 0.920 0.622 0.606 1.0 O O16 1 0.994 0.300 0.901 1.0 O O17 1 0.506 0.800 0.099 1.0 O O18 1 0.006 0.700 0.099 1.0 O O19 1 0.494 0.200 0.901 1.0 O O20 1 0.965 0.148 0.614 1.0 O O21 1 0.535 0.648 0.386 1.0 O O22 1 0.035 0.852 0.386 1.0 O O23 1 0.465 0.352 0.614 1.0 O O24 1 0.289 0.560 0.790 1.0 O O25 1 0.211 0.060 0.210 1.0 O O26 1 0.711 0.440 0.210 1.0 O O27 1 0.789 0.940 0.790 1.0 O O28 1 0.670 0.566 0.851 1.0 O O29 1 0.830 0.066 0.149 1.0 O O30 1 0.330 0.434 0.149 1.0 O O31 1 0.170 0.934 0.851 1.0 [/CIF]

PtS6N2

Cmmm

orthorhombic

PtS6N2 is Indium-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four ammonia atoms and two PtS6 clusters. In each PtS6 cluster, Pt(1) is bonded in a square co-planar geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to two equivalent S(2) atoms. In the second S site, S(2) is bonded in an L-shaped geometry to one Pt(1) and one S(1) atom.

PtS6N2 is Indium-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four ammonia atoms and two PtS6 clusters. In each PtS6 cluster, Pt(1) is bonded in a square co-planar geometry to four equivalent S(2) atoms. All Pt(1)-S(2) bond lengths are 2.30 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to two equivalent S(2) atoms. Both S(1)-S(2) bond lengths are 2.03 Å. In the second S site, S(2) is bonded in an L-shaped geometry to one Pt(1) and one S(1) atom.

[CIF] data_Pt(S3N)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.559 _cell_length_b 9.559 _cell_length_c 5.375 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 135.991 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt(S3N)2 _chemical_formula_sum 'Pt1 S6 N2' _cell_volume 341.264 _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 Pt Pt0 1 0.000 0.000 0.000 1.0 S S1 1 0.823 0.177 0.000 1.0 S S2 1 0.306 0.108 0.000 1.0 S S3 1 0.892 0.694 0.000 1.0 S S4 1 0.177 0.823 0.000 1.0 S S5 1 0.694 0.892 0.000 1.0 S S6 1 0.108 0.306 0.000 1.0 N N7 1 0.666 0.334 0.500 1.0 N N8 1 0.334 0.666 0.500 1.0 [/CIF]

SrDyNdMnO6

F-43m

cubic

SrDyNdMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Dy(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Dy(1) is bonded to six equivalent O(1) atoms to form DyO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Nd(1) is bonded to twelve equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with twelve equivalent Nd(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Dy(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Dy(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), one Dy(1), two equivalent Nd(1), and one Mn(1) atom.

SrDyNdMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Dy(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.88 Å. Dy(1) is bonded to six equivalent O(1) atoms to form DyO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Dy(1)-O(1) bond lengths are 2.17 Å. Nd(1) is bonded to twelve equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with twelve equivalent Nd(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Dy(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. All Nd(1)-O(1) bond lengths are 2.88 Å. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Dy(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mn(1)-O(1) bond lengths are 1.90 Å. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), one Dy(1), two equivalent Nd(1), and one Mn(1) atom.

[CIF] data_SrNdDyMnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.749 _cell_length_b 5.749 _cell_length_c 5.749 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNdDyMnO6 _chemical_formula_sum 'Sr1 Nd1 Dy1 Mn1 O6' _cell_volume 134.339 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.250 0.250 0.250 1.0 Nd Nd1 1 0.750 0.750 0.750 1.0 Dy Dy2 1 0.000 0.000 0.000 1.0 Mn Mn3 1 0.500 0.500 0.500 1.0 O O4 1 0.734 0.266 0.266 1.0 O O5 1 0.266 0.734 0.734 1.0 O O6 1 0.734 0.266 0.734 1.0 O O7 1 0.266 0.734 0.266 1.0 O O8 1 0.734 0.734 0.266 1.0 O O9 1 0.266 0.266 0.734 1.0 [/CIF]

La4Ti5(TeO8)3

P1

triclinic

La4Ti5(TeO8)3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded to one O(12), one O(15), one O(20), one O(22), one O(3), and one O(5) atom to form LaO6 octahedra that share a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Ti(4)O6 octahedra, a cornercorner with one Ti(5)O6 octahedra, a cornercorner with one Te(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, and corners with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second La site, La(2) is bonded to one O(11), one O(16), one O(19), one O(21), one O(4), and one O(6) atom to form LaO6 octahedra that share a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Ti(4)O6 octahedra, a cornercorner with one Ti(5)O6 octahedra, a cornercorner with one Te(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, and corners with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the third La site, La(3) is bonded to one O(14), one O(17), one O(2), one O(23), one O(8), and one O(9) atom to form LaO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Te(2)O6 octahedra, a cornercorner with one Te(3)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, and corners with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the fourth La site, La(4) is bonded to one O(1), one O(10), one O(13), one O(18), one O(24), and one O(7) atom to form LaO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Te(2)O6 octahedra, a cornercorner with one Te(3)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, and corners with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(15), one O(18), one O(21), one O(3), one O(6), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one La(3)O6 octahedra, a cornercorner with one La(4)O6 octahedra, corners with two equivalent La(1)O6 octahedra, corners with two equivalent La(2)O6 octahedra, an edgeedge with one Ti(5)O6 octahedra, an edgeedge with one Te(1)O6 octahedra, and an edgeedge with one Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the second Ti site, Ti(2) is bonded to one O(10), one O(16), one O(17), one O(22), one O(4), and one O(5) atom to form TiO6 octahedra that share a cornercorner with one La(3)O6 octahedra, a cornercorner with one La(4)O6 octahedra, corners with two equivalent La(1)O6 octahedra, corners with two equivalent La(2)O6 octahedra, an edgeedge with one Ti(5)O6 octahedra, an edgeedge with one Te(1)O6 octahedra, and an edgeedge with one Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the third Ti site, Ti(3) is bonded to one O(12), one O(14), one O(19), one O(2), one O(24), and one O(7) atom to form TiO6 octahedra that share a cornercorner with one La(1)O6 octahedra, a cornercorner with one La(2)O6 octahedra, corners with two equivalent La(3)O6 octahedra, corners with two equivalent La(4)O6 octahedra, an edgeedge with one Te(1)O6 octahedra, an edgeedge with one Te(2)O6 octahedra, and an edgeedge with one Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(11), one O(13), one O(20), one O(23), and one O(8) atom to form TiO6 octahedra that share a cornercorner with one La(1)O6 octahedra, a cornercorner with one La(2)O6 octahedra, corners with two equivalent La(3)O6 octahedra, corners with two equivalent La(4)O6 octahedra, an edgeedge with one Ti(5)O6 octahedra, an edgeedge with one Te(2)O6 octahedra, and an edgeedge with one Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(13), one O(17), one O(21), one O(5), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one La(1)O6 octahedra, a cornercorner with one La(2)O6 octahedra, corners with two equivalent La(3)O6 octahedra, corners with two equivalent La(4)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, and an edgeedge with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(10), one O(14), one O(18), one O(2), one O(22), and one O(6) atom to form TeO6 octahedra that share a cornercorner with one La(1)O6 octahedra, a cornercorner with one La(2)O6 octahedra, corners with two equivalent La(3)O6 octahedra, corners with two equivalent La(4)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, and an edgeedge with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Te site, Te(2) is bonded to one O(11), one O(15), one O(19), one O(23), one O(3), and one O(7) atom to form TeO6 octahedra that share a cornercorner with one La(3)O6 octahedra, a cornercorner with one La(4)O6 octahedra, corners with two equivalent La(1)O6 octahedra, corners with two equivalent La(2)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, and an edgeedge with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the third Te site, Te(3) is bonded to one O(12), one O(16), one O(20), one O(24), one O(4), and one O(8) atom to form TeO6 octahedra that share a cornercorner with one La(3)O6 octahedra, a cornercorner with one La(4)O6 octahedra, corners with two equivalent La(1)O6 octahedra, corners with two equivalent La(2)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, and an edgeedge with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one La(4), one Ti(4), and one Ti(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one La(3), one Ti(3), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(2), and one Te(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(2), and one Ti(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one La(4), one Ti(3), and one Te(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one La(3), one Ti(4), and one Te(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one La(3), one Ti(1), and one Ti(5) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one La(4), one Ti(2), and one Te(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(4), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(3), and one Te(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one La(4), one Ti(4), and one Ti(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one La(3), one Ti(3), and one Te(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(1), and one Te(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(2), and one Te(3) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one La(3), one Ti(2), and one Ti(5) atom. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one La(4), one Ti(1), and one Te(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one La(2), one Ti(3), and one Te(2) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(4), and one Te(3) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(1), and one Ti(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(2), and one Te(1) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one La(3), one Ti(4), and one Te(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one La(4), one Ti(3), and one Te(3) atom.

La4Ti5(TeO8)3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded to one O(12), one O(15), one O(20), one O(22), one O(3), and one O(5) atom to form LaO6 octahedra that share a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Ti(4)O6 octahedra, a cornercorner with one Ti(5)O6 octahedra, a cornercorner with one Te(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, and corners with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. The La(1)-O(12) bond length is 2.54 Å. The La(1)-O(15) bond length is 2.42 Å. The La(1)-O(20) bond length is 2.49 Å. The La(1)-O(22) bond length is 2.45 Å. The La(1)-O(3) bond length is 2.47 Å. The La(1)-O(5) bond length is 2.46 Å. In the second La site, La(2) is bonded to one O(11), one O(16), one O(19), one O(21), one O(4), and one O(6) atom to form LaO6 octahedra that share a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Ti(4)O6 octahedra, a cornercorner with one Ti(5)O6 octahedra, a cornercorner with one Te(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, and corners with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. The La(2)-O(11) bond length is 2.44 Å. The La(2)-O(16) bond length is 2.53 Å. The La(2)-O(19) bond length is 2.44 Å. The La(2)-O(21) bond length is 2.48 Å. The La(2)-O(4) bond length is 2.45 Å. The La(2)-O(6) bond length is 2.47 Å. In the third La site, La(3) is bonded to one O(14), one O(17), one O(2), one O(23), one O(8), and one O(9) atom to form LaO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Te(2)O6 octahedra, a cornercorner with one Te(3)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, and corners with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. The La(3)-O(14) bond length is 2.54 Å. The La(3)-O(17) bond length is 2.46 Å. The La(3)-O(2) bond length is 2.43 Å. The La(3)-O(23) bond length is 2.50 Å. The La(3)-O(8) bond length is 2.48 Å. The La(3)-O(9) bond length is 2.42 Å. In the fourth La site, La(4) is bonded to one O(1), one O(10), one O(13), one O(18), one O(24), and one O(7) atom to form LaO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Te(2)O6 octahedra, a cornercorner with one Te(3)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, and corners with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. The La(4)-O(1) bond length is 2.51 Å. The La(4)-O(10) bond length is 2.53 Å. The La(4)-O(13) bond length is 2.44 Å. The La(4)-O(18) bond length is 2.46 Å. The La(4)-O(24) bond length is 2.43 Å. The La(4)-O(7) bond length is 2.44 Å. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(15), one O(18), one O(21), one O(3), one O(6), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one La(3)O6 octahedra, a cornercorner with one La(4)O6 octahedra, corners with two equivalent La(1)O6 octahedra, corners with two equivalent La(2)O6 octahedra, an edgeedge with one Ti(5)O6 octahedra, an edgeedge with one Te(1)O6 octahedra, and an edgeedge with one Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. The Ti(1)-O(15) bond length is 2.01 Å. The Ti(1)-O(18) bond length is 2.09 Å. The Ti(1)-O(21) bond length is 1.89 Å. The Ti(1)-O(3) bond length is 1.90 Å. The Ti(1)-O(6) bond length is 2.14 Å. The Ti(1)-O(9) bond length is 1.95 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(16), one O(17), one O(22), one O(4), and one O(5) atom to form TiO6 octahedra that share a cornercorner with one La(3)O6 octahedra, a cornercorner with one La(4)O6 octahedra, corners with two equivalent La(1)O6 octahedra, corners with two equivalent La(2)O6 octahedra, an edgeedge with one Ti(5)O6 octahedra, an edgeedge with one Te(1)O6 octahedra, and an edgeedge with one Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. The Ti(2)-O(10) bond length is 2.02 Å. The Ti(2)-O(16) bond length is 2.02 Å. The Ti(2)-O(17) bond length is 1.86 Å. The Ti(2)-O(22) bond length is 2.16 Å. The Ti(2)-O(4) bond length is 2.16 Å. The Ti(2)-O(5) bond length is 1.85 Å. In the third Ti site, Ti(3) is bonded to one O(12), one O(14), one O(19), one O(2), one O(24), and one O(7) atom to form TiO6 octahedra that share a cornercorner with one La(1)O6 octahedra, a cornercorner with one La(2)O6 octahedra, corners with two equivalent La(3)O6 octahedra, corners with two equivalent La(4)O6 octahedra, an edgeedge with one Te(1)O6 octahedra, an edgeedge with one Te(2)O6 octahedra, and an edgeedge with one Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. The Ti(3)-O(12) bond length is 2.03 Å. The Ti(3)-O(14) bond length is 2.03 Å. The Ti(3)-O(19) bond length is 1.85 Å. The Ti(3)-O(2) bond length is 2.14 Å. The Ti(3)-O(24) bond length is 2.14 Å. The Ti(3)-O(7) bond length is 1.86 Å. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(11), one O(13), one O(20), one O(23), and one O(8) atom to form TiO6 octahedra that share a cornercorner with one La(1)O6 octahedra, a cornercorner with one La(2)O6 octahedra, corners with two equivalent La(3)O6 octahedra, corners with two equivalent La(4)O6 octahedra, an edgeedge with one Ti(5)O6 octahedra, an edgeedge with one Te(2)O6 octahedra, and an edgeedge with one Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. The Ti(4)-O(1) bond length is 1.89 Å. The Ti(4)-O(11) bond length is 2.01 Å. The Ti(4)-O(13) bond length is 1.95 Å. The Ti(4)-O(20) bond length is 2.14 Å. The Ti(4)-O(23) bond length is 1.90 Å. The Ti(4)-O(8) bond length is 2.09 Å. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(13), one O(17), one O(21), one O(5), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one La(1)O6 octahedra, a cornercorner with one La(2)O6 octahedra, corners with two equivalent La(3)O6 octahedra, corners with two equivalent La(4)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, and an edgeedge with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Ti(5)-O(1) bond length is 1.98 Å. The Ti(5)-O(13) bond length is 1.92 Å. The Ti(5)-O(17) bond length is 2.06 Å. The Ti(5)-O(21) bond length is 1.99 Å. The Ti(5)-O(5) bond length is 2.07 Å. The Ti(5)-O(9) bond length is 1.93 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(10), one O(14), one O(18), one O(2), one O(22), and one O(6) atom to form TeO6 octahedra that share a cornercorner with one La(1)O6 octahedra, a cornercorner with one La(2)O6 octahedra, corners with two equivalent La(3)O6 octahedra, corners with two equivalent La(4)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, and an edgeedge with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. The Te(1)-O(10) bond length is 1.98 Å. The Te(1)-O(14) bond length is 1.97 Å. The Te(1)-O(18) bond length is 1.95 Å. The Te(1)-O(2) bond length is 1.94 Å. The Te(1)-O(22) bond length is 1.95 Å. The Te(1)-O(6) bond length is 1.95 Å. In the second Te site, Te(2) is bonded to one O(11), one O(15), one O(19), one O(23), one O(3), and one O(7) atom to form TeO6 octahedra that share a cornercorner with one La(3)O6 octahedra, a cornercorner with one La(4)O6 octahedra, corners with two equivalent La(1)O6 octahedra, corners with two equivalent La(2)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, and an edgeedge with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. The Te(2)-O(11) bond length is 2.04 Å. The Te(2)-O(15) bond length is 2.06 Å. The Te(2)-O(19) bond length is 2.26 Å. The Te(2)-O(23) bond length is 2.14 Å. The Te(2)-O(3) bond length is 2.15 Å. The Te(2)-O(7) bond length is 2.26 Å. In the third Te site, Te(3) is bonded to one O(12), one O(16), one O(20), one O(24), one O(4), and one O(8) atom to form TeO6 octahedra that share a cornercorner with one La(3)O6 octahedra, a cornercorner with one La(4)O6 octahedra, corners with two equivalent La(1)O6 octahedra, corners with two equivalent La(2)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, and an edgeedge with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The Te(3)-O(12) bond length is 1.97 Å. The Te(3)-O(16) bond length is 1.98 Å. The Te(3)-O(20) bond length is 1.94 Å. The Te(3)-O(24) bond length is 1.94 Å. The Te(3)-O(4) bond length is 1.95 Å. The Te(3)-O(8) bond length is 1.95 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one La(4), one Ti(4), and one Ti(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one La(3), one Ti(3), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(2), and one Te(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(2), and one Ti(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one La(4), one Ti(3), and one Te(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one La(3), one Ti(4), and one Te(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one La(3), one Ti(1), and one Ti(5) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one La(4), one Ti(2), and one Te(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(4), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(3), and one Te(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one La(4), one Ti(4), and one Ti(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one La(3), one Ti(3), and one Te(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(1), and one Te(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(2), and one Te(3) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one La(3), one Ti(2), and one Ti(5) atom. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one La(4), one Ti(1), and one Te(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one La(2), one Ti(3), and one Te(2) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(4), and one Te(3) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(1), and one Ti(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(2), and one Te(1) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one La(3), one Ti(4), and one Te(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one La(4), one Ti(3), and one Te(3) atom.

[CIF] data_La4Ti5(TeO8)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.423 _cell_length_b 7.424 _cell_length_c 10.529 _cell_angle_alpha 109.977 _cell_angle_beta 110.393 _cell_angle_gamma 91.187 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4Ti5(TeO8)3 _chemical_formula_sum 'La4 Ti5 Te3 O24' _cell_volume 504.696 _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 0.001 0.999 0.005 1.0 La La1 1 0.498 0.503 0.001 1.0 La La2 1 0.997 0.499 0.493 1.0 La La3 1 0.498 0.996 0.502 1.0 Ti Ti4 1 0.095 0.572 0.170 1.0 Ti Ti5 1 0.572 0.101 0.176 1.0 Ti Ti6 1 0.078 0.090 0.672 1.0 Ti Ti7 1 0.578 0.572 0.653 1.0 Ti Ti8 1 0.413 0.423 0.338 1.0 Te Te9 1 0.916 0.912 0.331 1.0 Te Te10 1 0.909 0.426 0.838 1.0 Te Te11 1 0.418 0.912 0.833 1.0 O O12 1 0.458 0.330 0.500 1.0 O O13 1 0.955 0.822 0.490 1.0 O O14 1 0.959 0.333 0.017 1.0 O O15 1 0.454 0.827 0.994 1.0 O O16 1 0.332 0.141 0.188 1.0 O O17 1 0.827 0.648 0.188 1.0 O O18 1 0.833 0.117 0.677 1.0 O O19 1 0.324 0.650 0.685 1.0 O O20 1 0.150 0.459 0.319 1.0 O O21 1 0.647 0.955 0.313 1.0 O O22 1 0.628 0.465 0.812 1.0 O O23 1 0.151 0.954 0.815 1.0 O O24 1 0.531 0.667 0.495 1.0 O O25 1 0.038 0.161 0.494 1.0 O O26 1 0.046 0.681 0.013 1.0 O O27 1 0.537 0.164 0.997 1.0 O O28 1 0.667 0.353 0.311 1.0 O O29 1 0.167 0.858 0.320 1.0 O O30 1 0.185 0.341 0.804 1.0 O O31 1 0.667 0.858 0.818 1.0 O O32 1 0.353 0.539 0.186 1.0 O O33 1 0.860 0.037 0.189 1.0 O O34 1 0.842 0.554 0.676 1.0 O O35 1 0.364 0.030 0.688 1.0 [/CIF]

ZnBiF5

C2/c

monoclinic

ZnBiF5 crystallizes in the monoclinic C2/c space group. Zn(1) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. Bi(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing BiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Zn(1) and two equivalent Bi(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one Bi(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one Bi(1) atom.

ZnBiF5 crystallizes in the monoclinic C2/c space group. Zn(1) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. The Zn(1)-F(1) bond length is 2.40 Å. Both Zn(1)-F(2) bond lengths are 1.94 Å. Both Zn(1)-F(3) bond lengths are 2.02 Å. Bi(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing BiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. Both Bi(1)-F(1) bond lengths are 2.35 Å. Both Bi(1)-F(2) bond lengths are 2.27 Å. Both Bi(1)-F(3) bond lengths are 2.22 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Zn(1) and two equivalent Bi(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one Bi(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one Bi(1) atom.

[CIF] data_ZnBiF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.790 _cell_length_b 5.790 _cell_length_c 8.598 _cell_angle_alpha 67.711 _cell_angle_beta 67.711 _cell_angle_gamma 72.042 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnBiF5 _chemical_formula_sum 'Zn2 Bi2 F10' _cell_volume 242.201 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.508 0.492 0.250 1.0 Zn Zn1 1 0.492 0.508 0.750 1.0 Bi Bi2 1 0.000 0.000 0.500 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 F F4 1 0.140 0.860 0.750 1.0 F F5 1 0.860 0.140 0.250 1.0 F F6 1 0.213 0.327 0.853 1.0 F F7 1 0.673 0.787 0.647 1.0 F F8 1 0.715 0.335 0.565 1.0 F F9 1 0.665 0.285 0.935 1.0 F F10 1 0.285 0.665 0.435 1.0 F F11 1 0.335 0.715 0.065 1.0 F F12 1 0.327 0.213 0.353 1.0 F F13 1 0.787 0.673 0.147 1.0 [/CIF]

Nd2Ce2O7

Pmma

orthorhombic

Nd2Ce2O7 crystallizes in the orthorhombic Pmma space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 68°. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ce site, Ce(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(5), and four equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Ce(1) atoms to form OCe2Nd2 tetrahedra that share corners with two equivalent O(3)Ce4 tetrahedra, corners with four equivalent O(1)Ce2Nd2 tetrahedra, corners with four equivalent O(4)Ce3Nd tetrahedra, corners with four equivalent O(2)CeNd3 tetrahedra, an edgeedge with one O(3)Ce4 tetrahedra, and edges with four equivalent O(2)CeNd3 tetrahedra. In the second O site, O(2) is bonded to one Nd(2), two equivalent Nd(1), and one Ce(1) atom to form distorted OCeNd3 tetrahedra that share corners with two equivalent O(1)Ce2Nd2 tetrahedra, corners with two equivalent O(5)Ce2Nd2 tetrahedra, corners with two equivalent O(4)Ce3Nd tetrahedra, corners with two equivalent O(3)Ce4 tetrahedra, corners with six equivalent O(2)CeNd3 tetrahedra, an edgeedge with one O(4)Ce3Nd tetrahedra, an edgeedge with one O(2)CeNd3 tetrahedra, and edges with two equivalent O(1)Ce2Nd2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share corners with two equivalent O(1)Ce2Nd2 tetrahedra, corners with two equivalent O(5)Ce2Nd2 tetrahedra, corners with four equivalent O(4)Ce3Nd tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with four equivalent O(2)CeNd3 tetrahedra, an edgeedge with one O(1)Ce2Nd2 tetrahedra, an edgeedge with one O(5)Ce2Nd2 tetrahedra, and edges with four equivalent O(4)Ce3Nd tetrahedra. In the fourth O site, O(4) is bonded to one Nd(2), one Ce(1), and two equivalent Ce(2) atoms to form OCe3Nd tetrahedra that share corners with two equivalent O(1)Ce2Nd2 tetrahedra, corners with two equivalent O(5)Ce2Nd2 tetrahedra, corners with two equivalent O(3)Ce4 tetrahedra, corners with two equivalent O(2)CeNd3 tetrahedra, corners with six equivalent O(4)Ce3Nd tetrahedra, an edgeedge with one O(4)Ce3Nd tetrahedra, an edgeedge with one O(2)CeNd3 tetrahedra, edges with two equivalent O(5)Ce2Nd2 tetrahedra, and edges with two equivalent O(3)Ce4 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Nd(2) and two equivalent Ce(2) atoms to form OCe2Nd2 tetrahedra that share corners with two equivalent O(3)Ce4 tetrahedra, corners with four equivalent O(5)Ce2Nd2 tetrahedra, corners with four equivalent O(4)Ce3Nd tetrahedra, corners with four equivalent O(2)CeNd3 tetrahedra, an edgeedge with one O(3)Ce4 tetrahedra, and edges with four equivalent O(4)Ce3Nd tetrahedra.

Nd2Ce2O7 crystallizes in the orthorhombic Pmma space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 68°. Both Nd(1)-O(1) bond lengths are 2.40 Å. All Nd(1)-O(2) bond lengths are 2.41 Å. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Both Nd(2)-O(2) bond lengths are 2.32 Å. Both Nd(2)-O(4) bond lengths are 2.44 Å. Both Nd(2)-O(5) bond lengths are 2.28 Å. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Ce(1)-O(1) bond lengths are 2.41 Å. Both Ce(1)-O(2) bond lengths are 2.70 Å. Both Ce(1)-O(3) bond lengths are 2.30 Å. Both Ce(1)-O(4) bond lengths are 2.37 Å. In the second Ce site, Ce(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(5), and four equivalent O(4) atoms. Both Ce(2)-O(3) bond lengths are 2.50 Å. Both Ce(2)-O(5) bond lengths are 2.38 Å. All Ce(2)-O(4) bond lengths are 2.33 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Ce(1) atoms to form OCe2Nd2 tetrahedra that share corners with two equivalent O(3)Ce4 tetrahedra, corners with four equivalent O(1)Ce2Nd2 tetrahedra, corners with four equivalent O(4)Ce3Nd tetrahedra, corners with four equivalent O(2)CeNd3 tetrahedra, an edgeedge with one O(3)Ce4 tetrahedra, and edges with four equivalent O(2)CeNd3 tetrahedra. In the second O site, O(2) is bonded to one Nd(2), two equivalent Nd(1), and one Ce(1) atom to form distorted OCeNd3 tetrahedra that share corners with two equivalent O(1)Ce2Nd2 tetrahedra, corners with two equivalent O(5)Ce2Nd2 tetrahedra, corners with two equivalent O(4)Ce3Nd tetrahedra, corners with two equivalent O(3)Ce4 tetrahedra, corners with six equivalent O(2)CeNd3 tetrahedra, an edgeedge with one O(4)Ce3Nd tetrahedra, an edgeedge with one O(2)CeNd3 tetrahedra, and edges with two equivalent O(1)Ce2Nd2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share corners with two equivalent O(1)Ce2Nd2 tetrahedra, corners with two equivalent O(5)Ce2Nd2 tetrahedra, corners with four equivalent O(4)Ce3Nd tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with four equivalent O(2)CeNd3 tetrahedra, an edgeedge with one O(1)Ce2Nd2 tetrahedra, an edgeedge with one O(5)Ce2Nd2 tetrahedra, and edges with four equivalent O(4)Ce3Nd tetrahedra. In the fourth O site, O(4) is bonded to one Nd(2), one Ce(1), and two equivalent Ce(2) atoms to form OCe3Nd tetrahedra that share corners with two equivalent O(1)Ce2Nd2 tetrahedra, corners with two equivalent O(5)Ce2Nd2 tetrahedra, corners with two equivalent O(3)Ce4 tetrahedra, corners with two equivalent O(2)CeNd3 tetrahedra, corners with six equivalent O(4)Ce3Nd tetrahedra, an edgeedge with one O(4)Ce3Nd tetrahedra, an edgeedge with one O(2)CeNd3 tetrahedra, edges with two equivalent O(5)Ce2Nd2 tetrahedra, and edges with two equivalent O(3)Ce4 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Nd(2) and two equivalent Ce(2) atoms to form OCe2Nd2 tetrahedra that share corners with two equivalent O(3)Ce4 tetrahedra, corners with four equivalent O(5)Ce2Nd2 tetrahedra, corners with four equivalent O(4)Ce3Nd tetrahedra, corners with four equivalent O(2)CeNd3 tetrahedra, an edgeedge with one O(3)Ce4 tetrahedra, and edges with four equivalent O(4)Ce3Nd tetrahedra.

[CIF] data_Ce2Nd2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.808 _cell_length_b 7.966 _cell_length_c 11.228 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2Nd2O7 _chemical_formula_sum 'Ce4 Nd4 O14' _cell_volume 340.558 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.500 0.750 0.751 1.0 Ce Ce1 1 0.500 0.250 0.249 1.0 Ce Ce2 1 0.000 0.000 0.000 1.0 Ce Ce3 1 0.000 0.500 0.000 1.0 Nd Nd4 1 0.000 0.000 0.500 1.0 Nd Nd5 1 0.500 0.250 0.772 1.0 Nd Nd6 1 0.000 0.500 0.500 1.0 Nd Nd7 1 0.500 0.750 0.228 1.0 O O8 1 0.000 0.750 0.619 1.0 O O9 1 0.500 0.959 0.372 1.0 O O10 1 0.000 0.250 0.134 1.0 O O11 1 0.500 0.016 0.119 1.0 O O12 1 0.500 0.984 0.881 1.0 O O13 1 0.500 0.516 0.881 1.0 O O14 1 0.000 0.750 0.866 1.0 O O15 1 0.000 0.250 0.884 1.0 O O16 1 0.500 0.041 0.628 1.0 O O17 1 0.500 0.459 0.628 1.0 O O18 1 0.500 0.541 0.372 1.0 O O19 1 0.000 0.250 0.381 1.0 O O20 1 0.000 0.750 0.116 1.0 O O21 1 0.500 0.484 0.119 1.0 [/CIF]

Tm2Au2In

P4/mbm

tetragonal

Tm2Au2In crystallizes in the tetragonal P4/mbm space group. Tm(1) is bonded in a 6-coordinate geometry to six equivalent Au(1) and four equivalent In(1) atoms. Au(1) is bonded in a 8-coordinate geometry to six equivalent Tm(1) and two equivalent In(1) atoms. In(1) is bonded to eight equivalent Tm(1) and four equivalent Au(1) atoms to form a mixture of distorted corner and face-sharing InTm8Au4 cuboctahedra.

Tm2Au2In crystallizes in the tetragonal P4/mbm space group. Tm(1) is bonded in a 6-coordinate geometry to six equivalent Au(1) and four equivalent In(1) atoms. There are two shorter (2.89 Å) and four longer (2.99 Å) Tm(1)-Au(1) bond lengths. All Tm(1)-In(1) bond lengths are 3.44 Å. Au(1) is bonded in a 8-coordinate geometry to six equivalent Tm(1) and two equivalent In(1) atoms. Both Au(1)-In(1) bond lengths are 3.06 Å. In(1) is bonded to eight equivalent Tm(1) and four equivalent Au(1) atoms to form a mixture of distorted corner and face-sharing InTm8Au4 cuboctahedra.

[CIF] data_Tm2InAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.688 _cell_length_b 7.799 _cell_length_c 7.799 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2InAu2 _chemical_formula_sum 'Tm4 In2 Au4' _cell_volume 224.351 _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 Tm Tm0 1 0.000 0.331 0.669 1.0 Tm Tm1 1 0.000 0.669 0.331 1.0 Tm Tm2 1 0.000 0.169 0.169 1.0 Tm Tm3 1 0.000 0.831 0.831 1.0 In In4 1 0.500 0.000 0.500 1.0 In In5 1 0.500 0.500 0.000 1.0 Au Au6 1 0.500 0.130 0.870 1.0 Au Au7 1 0.500 0.870 0.130 1.0 Au Au8 1 0.500 0.370 0.370 1.0 Au Au9 1 0.500 0.630 0.630 1.0 [/CIF]

Sc2NiCu

Fm-3m

cubic

Sc2NiCu is Heusler structured and crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a body-centered cubic geometry to four equivalent Ni(1) and four equivalent Cu(1) atoms. Ni(1) is bonded in a body-centered cubic geometry to eight equivalent Sc(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Sc(1) atoms.

Sc2NiCu is Heusler structured and crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a body-centered cubic geometry to four equivalent Ni(1) and four equivalent Cu(1) atoms. All Sc(1)-Ni(1) bond lengths are 2.76 Å. All Sc(1)-Cu(1) bond lengths are 2.76 Å. Ni(1) is bonded in a body-centered cubic geometry to eight equivalent Sc(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Sc(1) atoms.

[CIF] data_Sc2CuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.514 _cell_length_b 4.514 _cell_length_c 4.514 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CuNi _chemical_formula_sum 'Sc2 Cu1 Ni1' _cell_volume 65.039 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.250 0.250 0.250 1.0 Sc Sc1 1 0.750 0.750 0.750 1.0 Cu Cu2 1 0.500 0.500 0.500 1.0 Ni Ni3 1 0.000 0.000 0.000 1.0 [/CIF]

UGeI6

P-31c

trigonal

UGeI6 is Upper Bainite-derived structured and crystallizes in the trigonal P-31c space group. U(1) is bonded to six equivalent I(1) atoms to form UI6 octahedra that share corners with six equivalent Ge(1)I6 octahedra. The corner-sharing octahedral tilt angles are 49°. Ge(1) is bonded to six equivalent I(1) atoms to form GeI6 octahedra that share corners with six equivalent U(1)I6 octahedra. The corner-sharing octahedral tilt angles are 49°. I(1) is bonded in a bent 120 degrees geometry to one U(1) and one Ge(1) atom.

UGeI6 is Upper Bainite-derived structured and crystallizes in the trigonal P-31c space group. U(1) is bonded to six equivalent I(1) atoms to form UI6 octahedra that share corners with six equivalent Ge(1)I6 octahedra. The corner-sharing octahedral tilt angles are 49°. All U(1)-I(1) bond lengths are 3.02 Å. Ge(1) is bonded to six equivalent I(1) atoms to form GeI6 octahedra that share corners with six equivalent U(1)I6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge(1)-I(1) bond lengths are 3.06 Å. I(1) is bonded in a bent 120 degrees geometry to one U(1) and one Ge(1) atom.

[CIF] data_UGeI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.513 _cell_length_b 7.513 _cell_length_c 13.755 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UGeI6 _chemical_formula_sum 'U2 Ge2 I12' _cell_volume 672.386 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.000 0.000 0.500 1.0 U U1 1 0.000 0.000 0.000 1.0 Ge Ge2 1 0.667 0.333 0.750 1.0 Ge Ge3 1 0.333 0.667 0.250 1.0 I I4 1 0.669 0.997 0.626 1.0 I I5 1 0.331 0.003 0.374 1.0 I I6 1 0.003 0.672 0.626 1.0 I I7 1 0.669 0.672 0.874 1.0 I I8 1 0.997 0.328 0.374 1.0 I I9 1 0.331 0.328 0.126 1.0 I I10 1 0.328 0.331 0.626 1.0 I I11 1 0.003 0.331 0.874 1.0 I I12 1 0.672 0.669 0.374 1.0 I I13 1 0.997 0.669 0.126 1.0 I I14 1 0.328 0.997 0.874 1.0 I I15 1 0.672 0.003 0.126 1.0 [/CIF]

TiVAl2

P4/mmm

tetragonal

TiVAl2 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to four equivalent Ti(1) and eight equivalent Al(1) atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent Ti(1)Ti4Al8 cuboctahedra, corners with eight equivalent V(1)Al8V4 cuboctahedra, edges with eight equivalent V(1)Al8V4 cuboctahedra, edges with sixteen equivalent Al(1)Ti4Al4V4 cuboctahedra, faces with two equivalent V(1)Al8V4 cuboctahedra, faces with eight equivalent Ti(1)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(1)Ti4Al4V4 cuboctahedra. V(1) is bonded to four equivalent V(1) and eight equivalent Al(1) atoms to form VAl8V4 cuboctahedra that share corners with four equivalent V(1)Al8V4 cuboctahedra, corners with eight equivalent Ti(1)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Ti4Al4V4 cuboctahedra, faces with two equivalent Ti(1)Ti4Al8 cuboctahedra, faces with eight equivalent V(1)Al8V4 cuboctahedra, and faces with eight equivalent Al(1)Ti4Al4V4 cuboctahedra. Al(1) is bonded to four equivalent Ti(1), four equivalent V(1), and four equivalent Al(1) atoms to form AlTi4Al4V4 cuboctahedra that share corners with twelve equivalent Al(1)Ti4Al4V4 cuboctahedra, edges with eight equivalent Ti(1)Ti4Al8 cuboctahedra, edges with eight equivalent V(1)Al8V4 cuboctahedra, edges with eight equivalent Al(1)Ti4Al4V4 cuboctahedra, faces with four equivalent Ti(1)Ti4Al8 cuboctahedra, faces with four equivalent V(1)Al8V4 cuboctahedra, and faces with ten equivalent Al(1)Ti4Al4V4 cuboctahedra.

TiVAl2 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to four equivalent Ti(1) and eight equivalent Al(1) atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent Ti(1)Ti4Al8 cuboctahedra, corners with eight equivalent V(1)Al8V4 cuboctahedra, edges with eight equivalent V(1)Al8V4 cuboctahedra, edges with sixteen equivalent Al(1)Ti4Al4V4 cuboctahedra, faces with two equivalent V(1)Al8V4 cuboctahedra, faces with eight equivalent Ti(1)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(1)Ti4Al4V4 cuboctahedra. All Ti(1)-Ti(1) bond lengths are 2.76 Å. All Ti(1)-Al(1) bond lengths are 2.86 Å. V(1) is bonded to four equivalent V(1) and eight equivalent Al(1) atoms to form VAl8V4 cuboctahedra that share corners with four equivalent V(1)Al8V4 cuboctahedra, corners with eight equivalent Ti(1)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Ti4Al4V4 cuboctahedra, faces with two equivalent Ti(1)Ti4Al8 cuboctahedra, faces with eight equivalent V(1)Al8V4 cuboctahedra, and faces with eight equivalent Al(1)Ti4Al4V4 cuboctahedra. All V(1)-V(1) bond lengths are 2.76 Å. All V(1)-Al(1) bond lengths are 2.74 Å. Al(1) is bonded to four equivalent Ti(1), four equivalent V(1), and four equivalent Al(1) atoms to form AlTi4Al4V4 cuboctahedra that share corners with twelve equivalent Al(1)Ti4Al4V4 cuboctahedra, edges with eight equivalent Ti(1)Ti4Al8 cuboctahedra, edges with eight equivalent V(1)Al8V4 cuboctahedra, edges with eight equivalent Al(1)Ti4Al4V4 cuboctahedra, faces with four equivalent Ti(1)Ti4Al8 cuboctahedra, faces with four equivalent V(1)Al8V4 cuboctahedra, and faces with ten equivalent Al(1)Ti4Al4V4 cuboctahedra. All Al(1)-Al(1) bond lengths are 2.76 Å.

[CIF] data_TiAl2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.756 _cell_length_b 2.756 _cell_length_c 8.037 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2V _chemical_formula_sum 'Ti1 Al2 V1' _cell_volume 61.059 _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 0.000 0.000 0.000 1.0 Al Al1 1 0.500 0.500 0.260 1.0 Al Al2 1 0.500 0.500 0.740 1.0 V V3 1 0.000 0.000 0.500 1.0 [/CIF]

LiCoPO4

P2_1/c

monoclinic

LiCoPO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Co(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CoO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four 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 four equivalent Li(1)O4 tetrahedra and corners with four equivalent Co(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Co(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom.

LiCoPO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.05 Å. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.02 Å. The Li(1)-O(4) bond length is 2.01 Å. Co(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CoO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. The Co(1)-O(1) bond length is 1.99 Å. The Co(1)-O(2) bond length is 2.00 Å. The Co(1)-O(3) bond length is 1.98 Å. The Co(1)-O(4) bond length is 1.99 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 four equivalent Li(1)O4 tetrahedra and corners with four equivalent Co(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.56 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Co(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom.

[CIF] data_LiCoPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.196 _cell_length_b 5.066 _cell_length_c 8.454 _cell_angle_alpha 53.602 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoPO4 _chemical_formula_sum 'Li4 Co4 P4 O16' _cell_volume 351.493 _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 0.345 0.705 0.493 1.0 Li Li1 1 0.655 0.295 0.507 1.0 Li Li2 1 0.155 0.705 0.993 1.0 Li Li3 1 0.845 0.295 0.007 1.0 Co Co4 1 0.844 0.795 0.509 1.0 Co Co5 1 0.344 0.205 0.991 1.0 Co Co6 1 0.156 0.205 0.491 1.0 Co Co7 1 0.656 0.795 0.009 1.0 P P8 1 0.595 0.551 0.755 1.0 P P9 1 0.095 0.449 0.745 1.0 P P10 1 0.405 0.449 0.245 1.0 P P11 1 0.905 0.551 0.255 1.0 O O12 1 0.843 0.242 0.444 1.0 O O13 1 0.657 0.242 0.944 1.0 O O14 1 0.662 0.617 0.569 1.0 O O15 1 0.338 0.383 0.431 1.0 O O16 1 0.162 0.383 0.931 1.0 O O17 1 0.946 0.499 0.754 1.0 O O18 1 0.554 0.499 0.254 1.0 O O19 1 0.446 0.501 0.746 1.0 O O20 1 0.878 0.850 0.259 1.0 O O21 1 0.157 0.758 0.556 1.0 O O22 1 0.622 0.850 0.759 1.0 O O23 1 0.838 0.617 0.069 1.0 O O24 1 0.378 0.150 0.241 1.0 O O25 1 0.343 0.758 0.056 1.0 O O26 1 0.122 0.150 0.741 1.0 O O27 1 0.054 0.501 0.246 1.0 [/CIF]

RhAsS

P2_13

cubic

RhAsS is Spinel-like structured and crystallizes in the cubic P2_13 space group. Rh(1) is bonded to three equivalent As(1) and three equivalent S(1) atoms to form RhAs3S3 octahedra that share corners with twelve equivalent Rh(1)As3S3 octahedra, corners with three equivalent As(1)Rh3S tetrahedra, and corners with three equivalent S(1)AsRh3 tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. As(1) is bonded to three equivalent Rh(1) and one S(1) atom to form distorted AsRh3S tetrahedra that share corners with three equivalent Rh(1)As3S3 octahedra, corners with six equivalent As(1)Rh3S tetrahedra, and corners with nine equivalent S(1)AsRh3 tetrahedra. The corner-sharing octahedral tilt angles are 77°. S(1) is bonded to three equivalent Rh(1) and one As(1) atom to form SAsRh3 tetrahedra that share corners with three equivalent Rh(1)As3S3 octahedra, corners with six equivalent S(1)AsRh3 tetrahedra, and corners with nine equivalent As(1)Rh3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.

RhAsS is Spinel-like structured and crystallizes in the cubic P2_13 space group. Rh(1) is bonded to three equivalent As(1) and three equivalent S(1) atoms to form RhAs3S3 octahedra that share corners with twelve equivalent Rh(1)As3S3 octahedra, corners with three equivalent As(1)Rh3S tetrahedra, and corners with three equivalent S(1)AsRh3 tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. All Rh(1)-As(1) bond lengths are 2.44 Å. All Rh(1)-S(1) bond lengths are 2.42 Å. As(1) is bonded to three equivalent Rh(1) and one S(1) atom to form distorted AsRh3S tetrahedra that share corners with three equivalent Rh(1)As3S3 octahedra, corners with six equivalent As(1)Rh3S tetrahedra, and corners with nine equivalent S(1)AsRh3 tetrahedra. The corner-sharing octahedral tilt angles are 77°. The As(1)-S(1) bond length is 2.30 Å. S(1) is bonded to three equivalent Rh(1) and one As(1) atom to form SAsRh3 tetrahedra that share corners with three equivalent Rh(1)As3S3 octahedra, corners with six equivalent S(1)AsRh3 tetrahedra, and corners with nine equivalent As(1)Rh3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.

[CIF] data_AsRhS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.806 _cell_length_b 5.806 _cell_length_c 5.806 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsRhS _chemical_formula_sum 'As4 Rh4 S4' _cell_volume 195.754 _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 As As0 1 0.115 0.885 0.385 1.0 As As1 1 0.885 0.385 0.115 1.0 As As2 1 0.385 0.115 0.885 1.0 As As3 1 0.615 0.615 0.615 1.0 Rh Rh4 1 0.498 0.502 0.002 1.0 Rh Rh5 1 0.502 0.002 0.498 1.0 Rh Rh6 1 0.002 0.498 0.502 1.0 Rh Rh7 1 0.998 0.998 0.998 1.0 S S8 1 0.887 0.113 0.613 1.0 S S9 1 0.113 0.613 0.887 1.0 S S10 1 0.613 0.887 0.113 1.0 S S11 1 0.387 0.387 0.387 1.0 [/CIF]

Ce4Co25Al

Cmmm

orthorhombic

Ce4Co25Al crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 18-coordinate geometry to one Co(2), one Co(5), two equivalent Co(1), two equivalent Co(4), four equivalent Co(10), four equivalent Co(6), and four equivalent Co(9) atoms. In the second Ce site, Ce(2) is bonded in a distorted hexagonal planar geometry to one Co(4), two equivalent Co(2), three equivalent Co(3), four equivalent Co(10), four equivalent Co(11), and four equivalent Co(7) atoms. There are eleven inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to two equivalent Ce(1), one Co(4), two equivalent Co(5), two equivalent Co(6), four equivalent Co(9), and one Al(1) atom. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to one Ce(1), two equivalent Ce(2), one Co(3), two equivalent Co(4), two equivalent Co(7), and four equivalent Co(10) atoms. In the third Co site, Co(3) is bonded in a 12-coordinate geometry to three equivalent Ce(2), one Co(2), two equivalent Co(3), two equivalent Co(7), and four equivalent Co(11) atoms. In the fourth Co site, Co(4) is bonded in a 9-coordinate geometry to one Ce(2), two equivalent Ce(1), one Co(1), two equivalent Co(2), two equivalent Co(6), and four equivalent Co(10) atoms. In the fifth Co site, Co(5) is bonded to one Ce(1), one Co(5), two equivalent Co(1), two equivalent Co(8), four equivalent Co(9), and two equivalent Al(1) atoms to form distorted CoCeAl2Co9 cuboctahedra that share corners with four equivalent Co(8)Al4Co8 cuboctahedra, corners with four equivalent Co(9)Ce2Al2Co8 cuboctahedra, corners with four equivalent Co(10)Ce4Co8 cuboctahedra, corners with four equivalent Co(5)CeAl2Co9 cuboctahedra, edges with two equivalent Co(5)CeAl2Co9 cuboctahedra, faces with two equivalent Co(8)Al4Co8 cuboctahedra, faces with three equivalent Co(5)CeAl2Co9 cuboctahedra, faces with four equivalent Co(6)Ce4Co8 cuboctahedra, and faces with twelve equivalent Co(9)Ce2Al2Co8 cuboctahedra. In the sixth Co site, Co(6) is bonded to four equivalent Ce(1), two equivalent Co(1), two equivalent Co(10), two equivalent Co(4), and two equivalent Co(9) atoms to form CoCe4Co8 cuboctahedra that share corners with two equivalent Co(8)Al4Co8 cuboctahedra, corners with two equivalent Co(7)Ce4Co8 cuboctahedra, corners with four equivalent Co(9)Ce2Al2Co8 cuboctahedra, corners with four equivalent Co(10)Ce4Co8 cuboctahedra, corners with four equivalent Co(6)Ce4Co8 cuboctahedra, edges with two equivalent Co(6)Ce4Co8 cuboctahedra, edges with four equivalent Co(9)Ce2Al2Co8 cuboctahedra, edges with four equivalent Co(10)Ce4Co8 cuboctahedra, faces with two equivalent Co(6)Ce4Co8 cuboctahedra, faces with four equivalent Co(9)Ce2Al2Co8 cuboctahedra, faces with four equivalent Co(10)Ce4Co8 cuboctahedra, and faces with four equivalent Co(5)CeAl2Co9 cuboctahedra. In the seventh Co site, Co(7) is bonded to four equivalent Ce(2), two equivalent Co(10), two equivalent Co(11), two equivalent Co(2), and two equivalent Co(3) atoms to form a mixture of corner, edge, and face-sharing CoCe4Co8 cuboctahedra. In the eighth Co site, Co(8) is bonded to four equivalent Co(5), four equivalent Co(9), and four equivalent Al(1) atoms to form distorted CoAl4Co8 cuboctahedra that share corners with four equivalent Co(8)Al4Co8 cuboctahedra, corners with four equivalent Co(6)Ce4Co8 cuboctahedra, corners with eight equivalent Co(9)Ce2Al2Co8 cuboctahedra, corners with eight equivalent Co(5)CeAl2Co9 cuboctahedra, edges with two equivalent Co(8)Al4Co8 cuboctahedra, edges with eight equivalent Co(9)Ce2Al2Co8 cuboctahedra, faces with two equivalent Co(8)Al4Co8 cuboctahedra, faces with four equivalent Co(5)CeAl2Co9 cuboctahedra, and faces with eight equivalent Co(9)Ce2Al2Co8 cuboctahedra. In the ninth Co site, Co(9) is bonded to two equivalent Ce(1), one Co(6), one Co(8), two equivalent Co(1), two equivalent Co(5), two equivalent Co(9), and two equivalent Al(1) atoms to form CoCe2Al2Co8 cuboctahedra that share corners with two equivalent Co(8)Al4Co8 cuboctahedra, corners with two equivalent Co(6)Ce4Co8 cuboctahedra, corners with two equivalent Co(5)CeAl2Co9 cuboctahedra, corners with five equivalent Co(10)Ce4Co8 cuboctahedra, corners with seven equivalent Co(9)Ce2Al2Co8 cuboctahedra, an edgeedge with one Co(10)Ce4Co8 cuboctahedra, edges with two equivalent Co(8)Al4Co8 cuboctahedra, edges with two equivalent Co(6)Ce4Co8 cuboctahedra, edges with five equivalent Co(9)Ce2Al2Co8 cuboctahedra, a faceface with one Co(10)Ce4Co8 cuboctahedra, faces with two equivalent Co(8)Al4Co8 cuboctahedra, faces with two equivalent Co(6)Ce4Co8 cuboctahedra, faces with five equivalent Co(9)Ce2Al2Co8 cuboctahedra, and faces with six equivalent Co(5)CeAl2Co9 cuboctahedra. In the tenth Co site, Co(10) is bonded to two equivalent Ce(1), two equivalent Ce(2), one Co(6), one Co(7), two equivalent Co(10), two equivalent Co(2), and two equivalent Co(4) atoms to form CoCe4Co8 cuboctahedra that share corners with two equivalent Co(10)Ce4Co8 cuboctahedra, corners with two equivalent Co(6)Ce4Co8 cuboctahedra, corners with two equivalent Co(7)Ce4Co8 cuboctahedra, corners with two equivalent Co(5)CeAl2Co9 cuboctahedra, corners with five equivalent Co(9)Ce2Al2Co8 cuboctahedra, corners with five equivalent Co(11)Ce4Co8 cuboctahedra, an edgeedge with one Co(9)Ce2Al2Co8 cuboctahedra, an edgeedge with one Co(11)Ce4Co8 cuboctahedra, edges with two equivalent Co(6)Ce4Co8 cuboctahedra, edges with two equivalent Co(7)Ce4Co8 cuboctahedra, edges with four equivalent Co(10)Ce4Co8 cuboctahedra, a faceface with one Co(9)Ce2Al2Co8 cuboctahedra, a faceface with one Co(11)Ce4Co8 cuboctahedra, faces with two equivalent Co(6)Ce4Co8 cuboctahedra, faces with two equivalent Co(7)Ce4Co8 cuboctahedra, and faces with four equivalent Co(10)Ce4Co8 cuboctahedra. In the eleventh Co site, Co(11) is bonded to four equivalent Ce(2), two equivalent Co(11), two equivalent Co(7), and four equivalent Co(3) atoms to form a mixture of corner, edge, and face-sharing CoCe4Co8 cuboctahedra. Al(1) is bonded in a 6-coordinate geometry to two equivalent Co(1), four equivalent Co(5), four equivalent Co(8), and eight equivalent Co(9) atoms.

Ce4Co25Al crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 18-coordinate geometry to one Co(2), one Co(5), two equivalent Co(1), two equivalent Co(4), four equivalent Co(10), four equivalent Co(6), and four equivalent Co(9) atoms. The Ce(1)-Co(2) bond length is 2.84 Å. The Ce(1)-Co(5) bond length is 2.85 Å. Both Ce(1)-Co(1) bond lengths are 2.87 Å. Both Ce(1)-Co(4) bond lengths are 2.80 Å. All Ce(1)-Co(10) bond lengths are 3.17 Å. All Ce(1)-Co(6) bond lengths are 3.14 Å. All Ce(1)-Co(9) bond lengths are 3.18 Å. In the second Ce site, Ce(2) is bonded in a distorted hexagonal planar geometry to one Co(4), two equivalent Co(2), three equivalent Co(3), four equivalent Co(10), four equivalent Co(11), and four equivalent Co(7) atoms. The Ce(2)-Co(4) bond length is 2.80 Å. Both Ce(2)-Co(2) bond lengths are 2.78 Å. There are two shorter (2.78 Å) and one longer (2.79 Å) Ce(2)-Co(3) bond length. All Ce(2)-Co(10) bond lengths are 3.15 Å. All Ce(2)-Co(11) bond lengths are 3.15 Å. All Ce(2)-Co(7) bond lengths are 3.14 Å. There are eleven inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to two equivalent Ce(1), one Co(4), two equivalent Co(5), two equivalent Co(6), four equivalent Co(9), and one Al(1) atom. The Co(1)-Co(4) bond length is 3.01 Å. Both Co(1)-Co(5) bond lengths are 2.72 Å. Both Co(1)-Co(6) bond lengths are 2.57 Å. All Co(1)-Co(9) bond lengths are 2.39 Å. The Co(1)-Al(1) bond length is 2.53 Å. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to one Ce(1), two equivalent Ce(2), one Co(3), two equivalent Co(4), two equivalent Co(7), and four equivalent Co(10) atoms. The Co(2)-Co(3) bond length is 2.80 Å. Both Co(2)-Co(4) bond lengths are 2.79 Å. Both Co(2)-Co(7) bond lengths are 2.45 Å. All Co(2)-Co(10) bond lengths are 2.45 Å. In the third Co site, Co(3) is bonded in a 12-coordinate geometry to three equivalent Ce(2), one Co(2), two equivalent Co(3), two equivalent Co(7), and four equivalent Co(11) atoms. Both Co(3)-Co(3) bond lengths are 2.78 Å. Both Co(3)-Co(7) bond lengths are 2.45 Å. All Co(3)-Co(11) bond lengths are 2.45 Å. In the fourth Co site, Co(4) is bonded in a 9-coordinate geometry to one Ce(2), two equivalent Ce(1), one Co(1), two equivalent Co(2), two equivalent Co(6), and four equivalent Co(10) atoms. Both Co(4)-Co(6) bond lengths are 2.46 Å. All Co(4)-Co(10) bond lengths are 2.45 Å. In the fifth Co site, Co(5) is bonded to one Ce(1), one Co(5), two equivalent Co(1), two equivalent Co(8), four equivalent Co(9), and two equivalent Al(1) atoms to form distorted CoCeAl2Co9 cuboctahedra that share corners with four equivalent Co(8)Al4Co8 cuboctahedra, corners with four equivalent Co(9)Ce2Al2Co8 cuboctahedra, corners with four equivalent Co(10)Ce4Co8 cuboctahedra, corners with four equivalent Co(5)CeAl2Co9 cuboctahedra, edges with two equivalent Co(5)CeAl2Co9 cuboctahedra, faces with two equivalent Co(8)Al4Co8 cuboctahedra, faces with three equivalent Co(5)CeAl2Co9 cuboctahedra, faces with four equivalent Co(6)Ce4Co8 cuboctahedra, and faces with twelve equivalent Co(9)Ce2Al2Co8 cuboctahedra. The Co(5)-Co(5) bond length is 2.50 Å. Both Co(5)-Co(8) bond lengths are 2.37 Å. All Co(5)-Co(9) bond lengths are 2.47 Å. Both Co(5)-Al(1) bond lengths are 2.71 Å. In the sixth Co site, Co(6) is bonded to four equivalent Ce(1), two equivalent Co(1), two equivalent Co(10), two equivalent Co(4), and two equivalent Co(9) atoms to form CoCe4Co8 cuboctahedra that share corners with two equivalent Co(8)Al4Co8 cuboctahedra, corners with two equivalent Co(7)Ce4Co8 cuboctahedra, corners with four equivalent Co(9)Ce2Al2Co8 cuboctahedra, corners with four equivalent Co(10)Ce4Co8 cuboctahedra, corners with four equivalent Co(6)Ce4Co8 cuboctahedra, edges with two equivalent Co(6)Ce4Co8 cuboctahedra, edges with four equivalent Co(9)Ce2Al2Co8 cuboctahedra, edges with four equivalent Co(10)Ce4Co8 cuboctahedra, faces with two equivalent Co(6)Ce4Co8 cuboctahedra, faces with four equivalent Co(9)Ce2Al2Co8 cuboctahedra, faces with four equivalent Co(10)Ce4Co8 cuboctahedra, and faces with four equivalent Co(5)CeAl2Co9 cuboctahedra. Both Co(6)-Co(10) bond lengths are 2.43 Å. Both Co(6)-Co(9) bond lengths are 2.45 Å. In the seventh Co site, Co(7) is bonded to four equivalent Ce(2), two equivalent Co(10), two equivalent Co(11), two equivalent Co(2), and two equivalent Co(3) atoms to form a mixture of corner, edge, and face-sharing CoCe4Co8 cuboctahedra. Both Co(7)-Co(10) bond lengths are 2.42 Å. Both Co(7)-Co(11) bond lengths are 2.41 Å. In the eighth Co site, Co(8) is bonded to four equivalent Co(5), four equivalent Co(9), and four equivalent Al(1) atoms to form distorted CoAl4Co8 cuboctahedra that share corners with four equivalent Co(8)Al4Co8 cuboctahedra, corners with four equivalent Co(6)Ce4Co8 cuboctahedra, corners with eight equivalent Co(9)Ce2Al2Co8 cuboctahedra, corners with eight equivalent Co(5)CeAl2Co9 cuboctahedra, edges with two equivalent Co(8)Al4Co8 cuboctahedra, edges with eight equivalent Co(9)Ce2Al2Co8 cuboctahedra, faces with two equivalent Co(8)Al4Co8 cuboctahedra, faces with four equivalent Co(5)CeAl2Co9 cuboctahedra, and faces with eight equivalent Co(9)Ce2Al2Co8 cuboctahedra. All Co(8)-Co(9) bond lengths are 2.33 Å. All Co(8)-Al(1) bond lengths are 3.14 Å. In the ninth Co site, Co(9) is bonded to two equivalent Ce(1), one Co(6), one Co(8), two equivalent Co(1), two equivalent Co(5), two equivalent Co(9), and two equivalent Al(1) atoms to form CoCe2Al2Co8 cuboctahedra that share corners with two equivalent Co(8)Al4Co8 cuboctahedra, corners with two equivalent Co(6)Ce4Co8 cuboctahedra, corners with two equivalent Co(5)CeAl2Co9 cuboctahedra, corners with five equivalent Co(10)Ce4Co8 cuboctahedra, corners with seven equivalent Co(9)Ce2Al2Co8 cuboctahedra, an edgeedge with one Co(10)Ce4Co8 cuboctahedra, edges with two equivalent Co(8)Al4Co8 cuboctahedra, edges with two equivalent Co(6)Ce4Co8 cuboctahedra, edges with five equivalent Co(9)Ce2Al2Co8 cuboctahedra, a faceface with one Co(10)Ce4Co8 cuboctahedra, faces with two equivalent Co(8)Al4Co8 cuboctahedra, faces with two equivalent Co(6)Ce4Co8 cuboctahedra, faces with five equivalent Co(9)Ce2Al2Co8 cuboctahedra, and faces with six equivalent Co(5)CeAl2Co9 cuboctahedra. There is one shorter (2.33 Å) and one longer (2.48 Å) Co(9)-Co(9) bond length. Both Co(9)-Al(1) bond lengths are 3.05 Å. In the tenth Co site, Co(10) is bonded to two equivalent Ce(1), two equivalent Ce(2), one Co(6), one Co(7), two equivalent Co(10), two equivalent Co(2), and two equivalent Co(4) atoms to form CoCe4Co8 cuboctahedra that share corners with two equivalent Co(10)Ce4Co8 cuboctahedra, corners with two equivalent Co(6)Ce4Co8 cuboctahedra, corners with two equivalent Co(7)Ce4Co8 cuboctahedra, corners with two equivalent Co(5)CeAl2Co9 cuboctahedra, corners with five equivalent Co(9)Ce2Al2Co8 cuboctahedra, corners with five equivalent Co(11)Ce4Co8 cuboctahedra, an edgeedge with one Co(9)Ce2Al2Co8 cuboctahedra, an edgeedge with one Co(11)Ce4Co8 cuboctahedra, edges with two equivalent Co(6)Ce4Co8 cuboctahedra, edges with two equivalent Co(7)Ce4Co8 cuboctahedra, edges with four equivalent Co(10)Ce4Co8 cuboctahedra, a faceface with one Co(9)Ce2Al2Co8 cuboctahedra, a faceface with one Co(11)Ce4Co8 cuboctahedra, faces with two equivalent Co(6)Ce4Co8 cuboctahedra, faces with two equivalent Co(7)Ce4Co8 cuboctahedra, and faces with four equivalent Co(10)Ce4Co8 cuboctahedra. There is one shorter (2.40 Å) and one longer (2.41 Å) Co(10)-Co(10) bond length. In the eleventh Co site, Co(11) is bonded to four equivalent Ce(2), two equivalent Co(11), two equivalent Co(7), and four equivalent Co(3) atoms to form a mixture of corner, edge, and face-sharing CoCe4Co8 cuboctahedra. Both Co(11)-Co(11) bond lengths are 2.41 Å. Al(1) is bonded in a 6-coordinate geometry to two equivalent Co(1), four equivalent Co(5), four equivalent Co(8), and eight equivalent Co(9) atoms.

[CIF] data_Ce4AlCo25 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.029 _cell_length_b 4.810 _cell_length_c 21.014 _cell_angle_alpha 96.572 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce4AlCo25 _chemical_formula_sum 'Ce4 Al1 Co25' _cell_volume 404.601 _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 0.598 0.197 1.0 Ce Ce1 1 0.000 0.200 0.400 1.0 Ce Ce2 1 0.000 0.800 0.600 1.0 Ce Ce3 1 0.000 0.402 0.803 1.0 Al Al4 1 0.000 0.000 0.000 1.0 Co Co5 1 0.000 0.061 0.121 1.0 Co Co6 1 0.000 0.666 0.333 1.0 Co Co7 1 0.000 0.267 0.533 1.0 Co Co8 1 0.000 0.867 0.734 1.0 Co Co9 1 0.000 0.470 0.940 1.0 Co Co10 1 0.000 0.530 0.060 1.0 Co Co11 1 0.000 0.133 0.266 1.0 Co Co12 1 0.000 0.733 0.467 1.0 Co Co13 1 0.000 0.334 0.667 1.0 Co Co14 1 0.000 0.939 0.879 1.0 Co Co15 1 0.500 0.099 0.198 1.0 Co Co16 1 0.500 0.700 0.400 1.0 Co Co17 1 0.500 0.300 0.600 1.0 Co Co18 1 0.500 0.901 0.802 1.0 Co Co19 1 0.500 0.500 0.000 1.0 Co Co20 1 0.500 0.289 0.095 1.0 Co Co21 1 0.500 0.900 0.299 1.0 Co Co22 1 0.500 0.500 0.500 1.0 Co Co23 1 0.500 0.100 0.701 1.0 Co Co24 1 0.500 0.711 0.905 1.0 Co Co25 1 0.500 0.805 0.095 1.0 Co Co26 1 0.500 0.399 0.299 1.0 Co Co27 1 0.500 0.000 0.500 1.0 Co Co28 1 0.500 0.601 0.701 1.0 Co Co29 1 0.500 0.195 0.905 1.0 [/CIF]

LiSn(PO3)4

C2/m

monoclinic

LiSn(PO3)4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. Sn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(7) atoms to form SnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four 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(5) atom to form PO4 tetrahedra that share a cornercorner with one Sn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Sn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(6) is bonded in a bent 120 degrees geometry to two equivalent P(2) atoms. In the third O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Sn(1) and one P(2) atom. In the fourth O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Sn(1) and one P(2) atom. In the sixth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Sn(1) and one P(1) atom. In the seventh O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one P(1) atom.

LiSn(PO3)4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. There are two shorter (2.07 Å) and two longer (2.46 Å) Li(1)-O(4) bond lengths. Sn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(7) atoms to form SnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. Both Sn(1)-O(2) bond lengths are 2.21 Å. Both Sn(1)-O(3) bond lengths are 2.25 Å. Both Sn(1)-O(7) bond lengths are 2.21 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(5) atom to form PO4 tetrahedra that share a cornercorner with one Sn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. The P(1)-O(1) bond length is 1.62 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.49 Å. The P(1)-O(5) bond length is 1.62 Å. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Sn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(5) bond length is 1.59 Å. The P(2)-O(6) bond length is 1.62 Å. The P(2)-O(7) bond length is 1.52 Å. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(6) is bonded in a bent 120 degrees geometry to two equivalent P(2) atoms. In the third O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Sn(1) and one P(2) atom. In the fourth O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Sn(1) and one P(2) atom. In the sixth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Sn(1) and one P(1) atom. In the seventh O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one P(1) atom.

[CIF] data_LiSn(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.632 _cell_length_b 10.632 _cell_length_c 5.488 _cell_angle_alpha 80.287 _cell_angle_beta 80.287 _cell_angle_gamma 69.483 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSn(PO3)4 _chemical_formula_sum 'Li2 Sn2 P8 O24' _cell_volume 568.729 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.436 0.436 0.614 1.0 Li Li1 1 0.564 0.564 0.386 1.0 Sn Sn2 1 0.500 0.000 0.000 1.0 Sn Sn3 1 0.000 0.500 0.000 1.0 P P4 1 0.372 0.776 0.826 1.0 P P5 1 0.776 0.372 0.826 1.0 P P6 1 0.939 0.704 0.451 1.0 P P7 1 0.704 0.939 0.451 1.0 P P8 1 0.061 0.296 0.549 1.0 P P9 1 0.296 0.061 0.549 1.0 P P10 1 0.224 0.628 0.174 1.0 P P11 1 0.628 0.224 0.174 1.0 O O12 1 0.236 0.764 0.000 1.0 O O13 1 0.764 0.236 0.000 1.0 O O14 1 0.679 0.920 0.731 1.0 O O15 1 0.920 0.679 0.731 1.0 O O16 1 0.191 0.545 0.011 1.0 O O17 1 0.545 0.191 0.011 1.0 O O18 1 0.436 0.660 0.677 1.0 O O19 1 0.660 0.436 0.677 1.0 O O20 1 0.301 0.909 0.642 1.0 O O21 1 0.909 0.301 0.642 1.0 O O22 1 0.861 0.861 0.364 1.0 O O23 1 0.384 0.106 0.683 1.0 O O24 1 0.106 0.384 0.683 1.0 O O25 1 0.616 0.894 0.317 1.0 O O26 1 0.894 0.616 0.317 1.0 O O27 1 0.139 0.139 0.636 1.0 O O28 1 0.699 0.091 0.358 1.0 O O29 1 0.091 0.699 0.358 1.0 O O30 1 0.340 0.564 0.323 1.0 O O31 1 0.564 0.340 0.323 1.0 O O32 1 0.455 0.809 0.989 1.0 O O33 1 0.809 0.455 0.989 1.0 O O34 1 0.080 0.321 0.269 1.0 O O35 1 0.321 0.080 0.269 1.0 [/CIF]

Ca3ScCoO6

R-3c

trigonal

Ca3ScCoO6 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Sc(1) is bonded to six equivalent O(1) atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent Co(1)O6 octahedra. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share faces with two equivalent Sc(1)O6 pentagonal pyramids. O(1) is bonded to four equivalent Ca(1), one Sc(1), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4ScCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°.

Ca3ScCoO6 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. There are a spread of Ca(1)-O(1) bond distances ranging from 2.38-2.60 Å. Sc(1) is bonded to six equivalent O(1) atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent Co(1)O6 octahedra. All Sc(1)-O(1) bond lengths are 2.13 Å. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share faces with two equivalent Sc(1)O6 pentagonal pyramids. All Co(1)-O(1) bond lengths are 1.95 Å. O(1) is bonded to four equivalent Ca(1), one Sc(1), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4ScCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°.

[CIF] data_Ca3ScCoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.396 _cell_length_b 6.396 _cell_length_c 6.396 _cell_angle_alpha 92.466 _cell_angle_beta 92.466 _cell_angle_gamma 92.466 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3ScCoO6 _chemical_formula_sum 'Ca6 Sc2 Co2 O12' _cell_volume 260.953 _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 0.382 0.750 0.118 1.0 Ca Ca1 1 0.750 0.118 0.382 1.0 Ca Ca2 1 0.118 0.382 0.750 1.0 Ca Ca3 1 0.882 0.618 0.250 1.0 Ca Ca4 1 0.250 0.882 0.618 1.0 Ca Ca5 1 0.618 0.250 0.882 1.0 Sc Sc6 1 0.250 0.250 0.250 1.0 Sc Sc7 1 0.750 0.750 0.750 1.0 Co Co8 1 0.500 0.500 0.500 1.0 Co Co9 1 0.000 0.000 0.000 1.0 O O10 1 0.088 0.958 0.290 1.0 O O11 1 0.912 0.042 0.710 1.0 O O12 1 0.710 0.912 0.042 1.0 O O13 1 0.958 0.290 0.088 1.0 O O14 1 0.210 0.542 0.412 1.0 O O15 1 0.042 0.710 0.912 1.0 O O16 1 0.458 0.588 0.790 1.0 O O17 1 0.412 0.210 0.542 1.0 O O18 1 0.542 0.412 0.210 1.0 O O19 1 0.790 0.458 0.588 1.0 O O20 1 0.290 0.088 0.958 1.0 O O21 1 0.588 0.790 0.458 1.0 [/CIF]

MgCuPO4

I-4

tetragonal

MgCuPO4 crystallizes in the tetragonal I-4 space group. Mg(1) is bonded to four equivalent O(1) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded to four equivalent O(1) atoms to form distorted CuO4 tetrahedra that share corners with four equivalent Mg(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Mg(1)O4 tetrahedra and corners with four equivalent Cu(1)O4 tetrahedra. O(1) is bonded in a trigonal planar geometry to one Mg(1), one Cu(1), and one P(1) atom.

MgCuPO4 crystallizes in the tetragonal I-4 space group. Mg(1) is bonded to four equivalent O(1) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. All Mg(1)-O(1) bond lengths are 1.98 Å. Cu(1) is bonded to four equivalent O(1) atoms to form distorted CuO4 tetrahedra that share corners with four equivalent Mg(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. All Cu(1)-O(1) bond lengths are 2.14 Å. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Mg(1)O4 tetrahedra and corners with four equivalent Cu(1)O4 tetrahedra. All P(1)-O(1) bond lengths are 1.56 Å. O(1) is bonded in a trigonal planar geometry to one Mg(1), one Cu(1), and one P(1) atom.

[CIF] data_MgCuPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.035 _cell_length_b 5.037 _cell_length_c 5.035 _cell_angle_alpha 60.016 _cell_angle_beta 90.000 _cell_angle_gamma 60.016 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCuPO4 _chemical_formula_sum 'Mg1 Cu1 P1 O4' _cell_volume 90.338 _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 0.500 1.0 Cu Cu1 1 0.000 0.000 0.000 1.0 P P2 1 0.250 0.500 0.750 1.0 O O3 1 0.205 0.255 0.066 1.0 O O4 1 0.934 0.745 0.461 1.0 O O5 1 0.539 0.255 0.679 1.0 O O6 1 0.321 0.745 0.795 1.0 [/CIF]

Co2P3O10

P-1

triclinic

Co2P3O10 crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CoO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(10), one O(5), one O(7), and one O(8) atom to form CoO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Co(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O4 tetrahedra, a cornercorner with one Co(2)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. In the third P site, P(3) is bonded to one O(1), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(1) atom.

Co2P3O10 crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CoO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Co(1)-O(1) bond length is 1.92 Å. The Co(1)-O(2) bond length is 1.95 Å. The Co(1)-O(3) bond length is 1.88 Å. The Co(1)-O(4) bond length is 1.88 Å. In the second Co site, Co(2) is bonded to one O(10), one O(5), one O(7), and one O(8) atom to form CoO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Co(2)-O(10) bond length is 1.88 Å. The Co(2)-O(5) bond length is 1.95 Å. The Co(2)-O(7) bond length is 1.88 Å. The Co(2)-O(8) bond length is 1.93 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Co(2)O4 tetrahedra. The P(1)-O(10) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.64 Å. The P(1)-O(8) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O4 tetrahedra, a cornercorner with one Co(2)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.61 Å. The P(2)-O(9) bond length is 1.61 Å. In the third P site, P(3) is bonded to one O(1), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. The P(3)-O(1) bond length is 1.53 Å. The P(3)-O(3) bond length is 1.53 Å. The P(3)-O(7) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.64 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(1) atom.

[CIF] data_Co2P3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.971 _cell_length_b 7.947 _cell_length_c 9.488 _cell_angle_alpha 82.199 _cell_angle_beta 67.998 _cell_angle_gamma 113.563 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2P3O10 _chemical_formula_sum 'Co4 P6 O20' _cell_volume 481.119 _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 0.327 0.736 0.964 1.0 Co Co1 1 0.200 0.288 0.540 1.0 Co Co2 1 0.673 0.264 0.036 1.0 Co Co3 1 0.800 0.712 0.460 1.0 P P4 1 0.365 0.450 0.771 1.0 P P5 1 0.674 0.925 0.248 1.0 P P6 1 0.721 0.135 0.729 1.0 P P7 1 0.326 0.075 0.752 1.0 P P8 1 0.635 0.550 0.229 1.0 P P9 1 0.279 0.865 0.271 1.0 O O10 1 0.618 0.924 0.838 1.0 O O11 1 0.785 0.123 0.121 1.0 O O12 1 0.748 0.282 0.820 1.0 O O13 1 0.273 0.501 0.921 1.0 O O14 1 0.253 0.089 0.627 1.0 O O15 1 0.252 0.718 0.180 1.0 O O16 1 0.693 0.775 0.154 1.0 O O17 1 0.924 0.195 0.580 1.0 O O18 1 0.262 0.454 0.664 1.0 O O19 1 0.747 0.911 0.373 1.0 O O20 1 0.727 0.499 0.079 1.0 O O21 1 0.429 0.850 0.345 1.0 O O22 1 0.307 0.225 0.846 1.0 O O23 1 0.076 0.805 0.420 1.0 O O24 1 0.398 0.429 0.322 1.0 O O25 1 0.215 0.877 0.879 1.0 O O26 1 0.602 0.571 0.678 1.0 O O27 1 0.738 0.546 0.336 1.0 O O28 1 0.382 0.076 0.162 1.0 O O29 1 0.571 0.150 0.655 1.0 [/CIF]

U2Co3O8

Pmn2_1

orthorhombic

U2Co3O8 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. In the second U site, U(2) is bonded in a 6-coordinate geometry to one O(3), one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the second Co site, Co(2) is bonded in a distorted trigonal pyramidal geometry to one O(3), one O(5), and two equivalent O(1) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one U(1), one U(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one U(1), one U(2), and one Co(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one U(2) and one Co(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one U(1) and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one U(1) and one Co(2) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one U(2) and two equivalent Co(1) atoms.

U2Co3O8 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. The U(1)-O(4) bond length is 2.08 Å. The U(1)-O(5) bond length is 1.97 Å. Both U(1)-O(1) bond lengths are 2.32 Å. Both U(1)-O(2) bond lengths are 2.25 Å. In the second U site, U(2) is bonded in a 6-coordinate geometry to one O(3), one O(6), two equivalent O(1), and two equivalent O(2) atoms. The U(2)-O(3) bond length is 1.96 Å. The U(2)-O(6) bond length is 2.04 Å. Both U(2)-O(1) bond lengths are 2.38 Å. Both U(2)-O(2) bond lengths are 2.13 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(4), and one O(6) atom. The Co(1)-O(1) bond length is 2.05 Å. The Co(1)-O(2) bond length is 1.90 Å. The Co(1)-O(4) bond length is 2.00 Å. The Co(1)-O(6) bond length is 2.14 Å. In the second Co site, Co(2) is bonded in a distorted trigonal pyramidal geometry to one O(3), one O(5), and two equivalent O(1) atoms. The Co(2)-O(3) bond length is 1.97 Å. The Co(2)-O(5) bond length is 1.96 Å. Both Co(2)-O(1) bond lengths are 2.05 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one U(1), one U(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one U(1), one U(2), and one Co(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one U(2) and one Co(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one U(1) and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one U(1) and one Co(2) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one U(2) and two equivalent Co(1) atoms.

[CIF] data_U2Co3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.735 _cell_length_b 6.818 _cell_length_c 10.757 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2Co3O8 _chemical_formula_sum 'U4 Co6 O16' _cell_volume 420.644 _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 0.220 0.500 0.720 1.0 U U1 1 0.780 0.000 0.220 1.0 U U2 1 0.980 0.500 0.270 1.0 U U3 1 0.020 0.000 0.770 1.0 Co Co4 1 0.969 0.192 0.470 1.0 Co Co5 1 0.969 0.808 0.470 1.0 Co Co6 1 0.031 0.308 0.970 1.0 Co Co7 1 0.031 0.692 0.970 1.0 Co Co8 1 0.526 0.500 0.418 1.0 Co Co9 1 0.474 0.000 0.918 1.0 O O10 1 0.291 0.234 0.848 1.0 O O11 1 0.291 0.766 0.848 1.0 O O12 1 0.709 0.266 0.348 1.0 O O13 1 0.709 0.734 0.348 1.0 O O14 1 0.944 0.730 0.138 1.0 O O15 1 0.944 0.270 0.138 1.0 O O16 1 0.056 0.770 0.638 1.0 O O17 1 0.056 0.230 0.638 1.0 O O18 1 0.322 0.500 0.270 1.0 O O19 1 0.678 0.000 0.770 1.0 O O20 1 0.933 0.500 0.839 1.0 O O21 1 0.067 0.000 0.339 1.0 O O22 1 0.476 0.500 0.598 1.0 O O23 1 0.524 0.000 0.098 1.0 O O24 1 0.032 0.500 0.457 1.0 O O25 1 0.968 0.000 0.957 1.0 [/CIF]

Ba2Cu3P4

Ibam

orthorhombic

Ba2Cu3P4 crystallizes in the orthorhombic Ibam space group. Ba(1) is bonded in a 15-coordinate geometry to two equivalent Cu(1), four equivalent Cu(2), four equivalent P(1), and five equivalent P(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Ba(1) and four equivalent P(1) atoms to form distorted face-sharing CuBa4P4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to four equivalent Ba(1), two equivalent P(1), and two equivalent P(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), two equivalent Cu(1), two equivalent Cu(2), and one P(2) atom. In the second P site, P(2) is bonded in a 8-coordinate geometry to five equivalent Ba(1), two equivalent Cu(2), and one P(1) atom.

Ba2Cu3P4 crystallizes in the orthorhombic Ibam space group. Ba(1) is bonded in a 15-coordinate geometry to two equivalent Cu(1), four equivalent Cu(2), four equivalent P(1), and five equivalent P(2) atoms. Both Ba(1)-Cu(1) bond lengths are 3.47 Å. There are two shorter (3.25 Å) and two longer (3.48 Å) Ba(1)-Cu(2) bond lengths. There are a spread of Ba(1)-P(1) bond distances ranging from 3.25-3.48 Å. There are a spread of Ba(1)-P(2) bond distances ranging from 3.21-3.41 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Ba(1) and four equivalent P(1) atoms to form distorted face-sharing CuBa4P4 tetrahedra. All Cu(1)-P(1) bond lengths are 2.49 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to four equivalent Ba(1), two equivalent P(1), and two equivalent P(2) atoms. Both Cu(2)-P(1) bond lengths are 2.32 Å. Both Cu(2)-P(2) bond lengths are 2.49 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), two equivalent Cu(1), two equivalent Cu(2), and one P(2) atom. The P(1)-P(2) bond length is 2.25 Å. In the second P site, P(2) is bonded in a 8-coordinate geometry to five equivalent Ba(1), two equivalent Cu(2), and one P(1) atom.

[CIF] data_Ba2Cu3P4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.362 _cell_length_b 8.362 _cell_length_c 8.361 _cell_angle_alpha 136.367 _cell_angle_beta 111.912 _cell_angle_gamma 84.433 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Cu3P4 _chemical_formula_sum 'Ba4 Cu6 P8' _cell_volume 360.359 _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 0.093 0.892 0.201 1.0 Ba Ba1 1 0.907 0.108 0.799 1.0 Ba Ba2 1 0.310 0.608 0.701 1.0 Ba Ba3 1 0.690 0.392 0.299 1.0 Cu Cu4 1 0.500 0.750 0.250 1.0 Cu Cu5 1 0.500 0.250 0.750 1.0 Cu Cu6 1 0.282 0.032 0.750 1.0 Cu Cu7 1 0.718 0.468 0.750 1.0 Cu Cu8 1 0.282 0.532 0.250 1.0 Cu Cu9 1 0.718 0.968 0.250 1.0 P P10 1 0.489 0.122 0.368 1.0 P P11 1 0.511 0.878 0.632 1.0 P P12 1 0.246 0.378 0.868 1.0 P P13 1 0.754 0.622 0.132 1.0 P P14 1 0.972 0.338 0.634 1.0 P P15 1 0.028 0.662 0.366 1.0 P P16 1 0.704 0.838 0.866 1.0 P P17 1 0.296 0.162 0.134 1.0 [/CIF]

Cs2AsF6Hg

Fm-3m

cubic

Cs2AsF6Hg crystallizes in the cubic Fm-3m space group. The structure consists of four 7439-97-6 atoms inside a Cs2AsF6 framework. In the Cs2AsF6 framework, Cs(1) is bonded to twelve equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with four equivalent As(1)F6 octahedra. As(1) is bonded to six equivalent F(1) atoms to form AsF6 octahedra that share faces with eight equivalent Cs(1)F12 cuboctahedra. F(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one As(1) atom.

Cs2AsF6Hg crystallizes in the cubic Fm-3m space group. The structure consists of four 7439-97-6 atoms inside a Cs2AsF6 framework. In the Cs2AsF6 framework, Cs(1) is bonded to twelve equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with four equivalent As(1)F6 octahedra. All Cs(1)-F(1) bond lengths are 3.44 Å. As(1) is bonded to six equivalent F(1) atoms to form AsF6 octahedra that share faces with eight equivalent Cs(1)F12 cuboctahedra. All As(1)-F(1) bond lengths are 1.96 Å. F(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one As(1) atom.

[CIF] data_Cs2HgAsF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.829 _cell_length_b 6.829 _cell_length_c 6.829 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2HgAsF6 _chemical_formula_sum 'Cs2 Hg1 As1 F6' _cell_volume 225.197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Hg Hg2 1 0.500 0.500 0.500 1.0 As As3 1 0.000 0.000 0.000 1.0 F F4 1 0.797 0.203 0.203 1.0 F F5 1 0.203 0.203 0.797 1.0 F F6 1 0.203 0.797 0.797 1.0 F F7 1 0.203 0.797 0.203 1.0 F F8 1 0.797 0.203 0.797 1.0 F F9 1 0.797 0.797 0.203 1.0 [/CIF]

Na2Zn3GeAs4

Cm

monoclinic

Na2Zn3GeAs4 crystallizes in the monoclinic Cm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one As(1), one As(3), two equivalent As(2), and two equivalent As(4) atoms to form distorted NaAs6 octahedra that share a cornercorner with one Zn(1)As4 tetrahedra, corners with five equivalent Ge(1)As4 tetrahedra, edges with two equivalent Na(1)As6 octahedra, an edgeedge with one Ge(1)As4 tetrahedra, and edges with two equivalent Zn(1)As4 tetrahedra. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one As(2), one As(4), two equivalent As(1), and two equivalent As(3) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one As(1), one As(4), and two equivalent As(3) atoms to form distorted ZnAs4 tetrahedra that share a cornercorner with one Na(1)As6 octahedra, corners with two equivalent Zn(1)As4 tetrahedra, corners with four equivalent Ge(1)As4 tetrahedra, and edges with two equivalent Na(1)As6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one As(1), one As(4), and two equivalent As(2) atoms. In the third Zn site, Zn(3) is bonded in a 4-coordinate geometry to one As(2), one As(3), and two equivalent As(1) atoms. Ge(1) is bonded to one As(2), one As(3), and two equivalent As(4) atoms to form GeAs4 tetrahedra that share corners with five equivalent Na(1)As6 octahedra, corners with two equivalent Ge(1)As4 tetrahedra, corners with four equivalent Zn(1)As4 tetrahedra, and an edgeedge with one Na(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 22-49°. There are four inequivalent As sites. In the first As site, As(1) is bonded to one Na(1), two equivalent Na(2), one Zn(1), one Zn(2), and two equivalent Zn(3) atoms to form distorted edge-sharing AsNa3Zn4 pentagonal bipyramids. In the second As site, As(2) is bonded in a 7-coordinate geometry to one Na(2), two equivalent Na(1), one Zn(3), two equivalent Zn(2), and one Ge(1) atom. In the third As site, As(3) is bonded in a 7-coordinate geometry to one Na(1), two equivalent Na(2), one Zn(3), two equivalent Zn(1), and one Ge(1) atom. In the fourth As site, As(4) is bonded in a 7-coordinate geometry to one Na(2), two equivalent Na(1), one Zn(1), one Zn(2), and two equivalent Ge(1) atoms.

Na2Zn3GeAs4 crystallizes in the monoclinic Cm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one As(1), one As(3), two equivalent As(2), and two equivalent As(4) atoms to form distorted NaAs6 octahedra that share a cornercorner with one Zn(1)As4 tetrahedra, corners with five equivalent Ge(1)As4 tetrahedra, edges with two equivalent Na(1)As6 octahedra, an edgeedge with one Ge(1)As4 tetrahedra, and edges with two equivalent Zn(1)As4 tetrahedra. The Na(1)-As(1) bond length is 2.95 Å. The Na(1)-As(3) bond length is 3.14 Å. Both Na(1)-As(2) bond lengths are 3.17 Å. Both Na(1)-As(4) bond lengths are 3.19 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one As(2), one As(4), two equivalent As(1), and two equivalent As(3) atoms. The Na(2)-As(2) bond length is 3.24 Å. The Na(2)-As(4) bond length is 3.17 Å. Both Na(2)-As(1) bond lengths are 3.04 Å. Both Na(2)-As(3) bond lengths are 3.15 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one As(1), one As(4), and two equivalent As(3) atoms to form distorted ZnAs4 tetrahedra that share a cornercorner with one Na(1)As6 octahedra, corners with two equivalent Zn(1)As4 tetrahedra, corners with four equivalent Ge(1)As4 tetrahedra, and edges with two equivalent Na(1)As6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Zn(1)-As(1) bond length is 2.63 Å. The Zn(1)-As(4) bond length is 2.63 Å. Both Zn(1)-As(3) bond lengths are 2.54 Å. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one As(1), one As(4), and two equivalent As(2) atoms. The Zn(2)-As(1) bond length is 2.42 Å. The Zn(2)-As(4) bond length is 2.93 Å. Both Zn(2)-As(2) bond lengths are 2.49 Å. In the third Zn site, Zn(3) is bonded in a 4-coordinate geometry to one As(2), one As(3), and two equivalent As(1) atoms. The Zn(3)-As(2) bond length is 2.52 Å. The Zn(3)-As(3) bond length is 2.85 Å. Both Zn(3)-As(1) bond lengths are 2.45 Å. Ge(1) is bonded to one As(2), one As(3), and two equivalent As(4) atoms to form GeAs4 tetrahedra that share corners with five equivalent Na(1)As6 octahedra, corners with two equivalent Ge(1)As4 tetrahedra, corners with four equivalent Zn(1)As4 tetrahedra, and an edgeedge with one Na(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 22-49°. The Ge(1)-As(2) bond length is 2.50 Å. The Ge(1)-As(3) bond length is 2.50 Å. Both Ge(1)-As(4) bond lengths are 2.57 Å. There are four inequivalent As sites. In the first As site, As(1) is bonded to one Na(1), two equivalent Na(2), one Zn(1), one Zn(2), and two equivalent Zn(3) atoms to form distorted edge-sharing AsNa3Zn4 pentagonal bipyramids. In the second As site, As(2) is bonded in a 7-coordinate geometry to one Na(2), two equivalent Na(1), one Zn(3), two equivalent Zn(2), and one Ge(1) atom. In the third As site, As(3) is bonded in a 7-coordinate geometry to one Na(1), two equivalent Na(2), one Zn(3), two equivalent Zn(1), and one Ge(1) atom. In the fourth As site, As(4) is bonded in a 7-coordinate geometry to one Na(2), two equivalent Na(1), one Zn(1), one Zn(2), and two equivalent Ge(1) atoms.

[CIF] data_Na2Zn3GeAs4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.583 _cell_length_b 8.583 _cell_length_c 7.179 _cell_angle_alpha 65.506 _cell_angle_beta 65.506 _cell_angle_gamma 27.852 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Zn3GeAs4 _chemical_formula_sum 'Na2 Zn3 Ge1 As4' _cell_volume 223.394 _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 0.508 0.508 0.492 1.0 Na Na1 1 0.004 0.004 0.994 1.0 Zn Zn2 1 0.803 0.803 0.518 1.0 Zn Zn3 1 0.672 0.672 0.979 1.0 Zn Zn4 1 0.181 0.181 0.500 1.0 Ge Ge5 1 0.313 0.313 0.030 1.0 As As6 1 0.628 0.628 0.699 1.0 As As7 1 0.147 0.147 0.190 1.0 As As8 1 0.370 0.370 0.302 1.0 As As9 1 0.867 0.867 0.795 1.0 [/CIF]

PbSn2Se3

P-3m1

trigonal

PbSn2Se3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Pb(1) is bonded to six equivalent Se(1) atoms to form PbSe6 octahedra that share corners with six equivalent Sn(1)Se6 octahedra, edges with six equivalent Pb(1)Se6 octahedra, and edges with six equivalent Sn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. Sn(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form SnSe6 octahedra that share corners with three equivalent Pb(1)Se6 octahedra, corners with three equivalent Sn(1)Se6 octahedra, edges with three equivalent Pb(1)Se6 octahedra, and edges with nine equivalent Sn(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Pb(1) and three equivalent Sn(1) atoms to form SeSn3Pb3 octahedra that share corners with three equivalent Se(1)Sn3Pb3 octahedra, corners with three equivalent Se(2)Sn6 octahedra, edges with three equivalent Se(2)Sn6 octahedra, and edges with nine equivalent Se(1)Sn3Pb3 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to six equivalent Sn(1) atoms to form SeSn6 octahedra that share corners with six equivalent Se(1)Sn3Pb3 octahedra, edges with six equivalent Se(1)Sn3Pb3 octahedra, and edges with six equivalent Se(2)Sn6 octahedra. The corner-sharing octahedra are not tilted.

PbSn2Se3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Pb(1) is bonded to six equivalent Se(1) atoms to form PbSe6 octahedra that share corners with six equivalent Sn(1)Se6 octahedra, edges with six equivalent Pb(1)Se6 octahedra, and edges with six equivalent Sn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pb(1)-Se(1) bond lengths are 3.08 Å. Sn(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form SnSe6 octahedra that share corners with three equivalent Pb(1)Se6 octahedra, corners with three equivalent Sn(1)Se6 octahedra, edges with three equivalent Pb(1)Se6 octahedra, and edges with nine equivalent Sn(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. All Sn(1)-Se(1) bond lengths are 3.02 Å. All Sn(1)-Se(2) bond lengths are 3.02 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Pb(1) and three equivalent Sn(1) atoms to form SeSn3Pb3 octahedra that share corners with three equivalent Se(1)Sn3Pb3 octahedra, corners with three equivalent Se(2)Sn6 octahedra, edges with three equivalent Se(2)Sn6 octahedra, and edges with nine equivalent Se(1)Sn3Pb3 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to six equivalent Sn(1) atoms to form SeSn6 octahedra that share corners with six equivalent Se(1)Sn3Pb3 octahedra, edges with six equivalent Se(1)Sn3Pb3 octahedra, and edges with six equivalent Se(2)Sn6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Sn2PbSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.296 _cell_length_b 4.296 _cell_length_c 10.527 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2PbSe3 _chemical_formula_sum 'Sn2 Pb1 Se3' _cell_volume 168.292 _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 Sn Sn0 1 0.333 0.667 0.664 1.0 Sn Sn1 1 0.667 0.333 0.336 1.0 Pb Pb2 1 0.000 0.000 0.000 1.0 Se Se3 1 0.333 0.667 0.173 1.0 Se Se4 1 0.667 0.333 0.827 1.0 Se Se5 1 0.000 0.000 0.500 1.0 [/CIF]

La2Cu2O5

C2/c

monoclinic

La2Cu2O5 crystallizes in the monoclinic C2/c space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(8), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(5), one O(8), two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and three equivalent O(3) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(6), one O(7), and three equivalent O(8) atoms. In the third Cu site, Cu(3) is bonded to one O(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one La(1), one La(2), one Cu(1), and three equivalent Cu(2) atoms. In the second O site, O(1) is bonded to one La(1), one La(2), two equivalent La(3), and two equivalent Cu(3) atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(1)La4Cu2 octahedra, corners with four equivalent O(3)La5Cu octahedra, corners with two equivalent O(6)La2Cu3 trigonal bipyramids, an edgeedge with one O(1)La4Cu2 octahedra, faces with two equivalent O(2)La4Cu2 octahedra, faces with two equivalent O(7)La4Cu2 octahedra, and faces with two equivalent O(3)La5Cu octahedra. The corner-sharing octahedral tilt angles range from 1-51°. In the third O site, O(2) is bonded to four equivalent La(3) and two equivalent Cu(3) atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(7)La4Cu2 octahedra, corners with eight equivalent O(3)La5Cu octahedra, edges with two equivalent O(2)La4Cu2 octahedra, faces with two equivalent O(3)La5Cu octahedra, and faces with four equivalent O(1)La4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-50°. In the fourth O site, O(3) is bonded to two equivalent La(2), three equivalent La(3), and one Cu(3) atom to form distorted OLa5Cu octahedra that share corners with two equivalent O(7)La4Cu2 octahedra, corners with four equivalent O(1)La4Cu2 octahedra, corners with four equivalent O(2)La4Cu2 octahedra, edges with four equivalent O(3)La5Cu octahedra, a faceface with one O(2)La4Cu2 octahedra, a faceface with one O(7)La4Cu2 octahedra, and faces with two equivalent O(1)La4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Cu(1) atom. In the sixth O site, O(5) is bonded in a 6-coordinate geometry to one La(2), two equivalent La(1), two equivalent La(3), and one Cu(3) atom. In the seventh O site, O(7) is bonded to two equivalent La(1), two equivalent La(2), one Cu(2), and one Cu(3) atom to form distorted OLa4Cu2 octahedra that share a cornercorner with one O(2)La4Cu2 octahedra, corners with two equivalent O(3)La5Cu octahedra, corners with two equivalent O(6)La2Cu3 trigonal bipyramids, edges with two equivalent O(7)La4Cu2 octahedra, a faceface with one O(3)La5Cu octahedra, faces with two equivalent O(1)La4Cu2 octahedra, and a faceface with one O(6)La2Cu3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-50°. In the eighth O site, O(6) is bonded to two equivalent La(1), one Cu(2), and two equivalent Cu(1) atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with two equivalent O(1)La4Cu2 octahedra, corners with two equivalent O(7)La4Cu2 octahedra, corners with two equivalent O(6)La2Cu3 trigonal bipyramids, an edgeedge with one O(6)La2Cu3 trigonal bipyramid, and a faceface with one O(7)La4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 44-54°.

La2Cu2O5 crystallizes in the monoclinic C2/c space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(8), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. The La(1)-O(1) bond length is 2.62 Å. The La(1)-O(4) bond length is 2.36 Å. The La(1)-O(8) bond length is 3.17 Å. There is one shorter (2.66 Å) and one longer (2.92 Å) La(1)-O(5) bond length. There is one shorter (2.42 Å) and one longer (2.51 Å) La(1)-O(6) bond length. There is one shorter (2.62 Å) and one longer (2.68 Å) La(1)-O(7) bond length. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(5), one O(8), two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms. The La(2)-O(1) bond length is 2.63 Å. The La(2)-O(5) bond length is 2.38 Å. The La(2)-O(8) bond length is 2.82 Å. There is one shorter (2.73 Å) and one longer (2.76 Å) La(2)-O(3) bond length. There is one shorter (2.43 Å) and one longer (2.53 Å) La(2)-O(4) bond length. There is one shorter (2.62 Å) and one longer (2.79 Å) La(2)-O(7) bond length. In the third La site, La(3) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and three equivalent O(3) atoms. There is one shorter (2.68 Å) and one longer (2.71 Å) La(3)-O(1) bond length. There is one shorter (2.66 Å) and one longer (2.67 Å) La(3)-O(2) bond length. There is one shorter (2.57 Å) and one longer (2.71 Å) La(3)-O(5) bond length. There are a spread of La(3)-O(3) bond distances ranging from 2.37-2.72 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(6) atoms. The Cu(1)-O(4) bond length is 1.97 Å. The Cu(1)-O(8) bond length is 2.08 Å. There is one shorter (1.93 Å) and one longer (2.03 Å) Cu(1)-O(6) bond length. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(6), one O(7), and three equivalent O(8) atoms. The Cu(2)-O(6) bond length is 2.55 Å. The Cu(2)-O(7) bond length is 1.96 Å. There are a spread of Cu(2)-O(8) bond distances ranging from 1.93-2.06 Å. In the third Cu site, Cu(3) is bonded to one O(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Cu(3)-O(2) bond length is 1.93 Å. The Cu(3)-O(3) bond length is 2.46 Å. The Cu(3)-O(5) bond length is 2.44 Å. The Cu(3)-O(7) bond length is 1.95 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Cu(3)-O(1) bond length. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one La(1), one La(2), one Cu(1), and three equivalent Cu(2) atoms. In the second O site, O(1) is bonded to one La(1), one La(2), two equivalent La(3), and two equivalent Cu(3) atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(1)La4Cu2 octahedra, corners with four equivalent O(3)La5Cu octahedra, corners with two equivalent O(6)La2Cu3 trigonal bipyramids, an edgeedge with one O(1)La4Cu2 octahedra, faces with two equivalent O(2)La4Cu2 octahedra, faces with two equivalent O(7)La4Cu2 octahedra, and faces with two equivalent O(3)La5Cu octahedra. The corner-sharing octahedral tilt angles range from 1-51°. In the third O site, O(2) is bonded to four equivalent La(3) and two equivalent Cu(3) atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(7)La4Cu2 octahedra, corners with eight equivalent O(3)La5Cu octahedra, edges with two equivalent O(2)La4Cu2 octahedra, faces with two equivalent O(3)La5Cu octahedra, and faces with four equivalent O(1)La4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-50°. In the fourth O site, O(3) is bonded to two equivalent La(2), three equivalent La(3), and one Cu(3) atom to form distorted OLa5Cu octahedra that share corners with two equivalent O(7)La4Cu2 octahedra, corners with four equivalent O(1)La4Cu2 octahedra, corners with four equivalent O(2)La4Cu2 octahedra, edges with four equivalent O(3)La5Cu octahedra, a faceface with one O(2)La4Cu2 octahedra, a faceface with one O(7)La4Cu2 octahedra, and faces with two equivalent O(1)La4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Cu(1) atom. In the sixth O site, O(5) is bonded in a 6-coordinate geometry to one La(2), two equivalent La(1), two equivalent La(3), and one Cu(3) atom. In the seventh O site, O(7) is bonded to two equivalent La(1), two equivalent La(2), one Cu(2), and one Cu(3) atom to form distorted OLa4Cu2 octahedra that share a cornercorner with one O(2)La4Cu2 octahedra, corners with two equivalent O(3)La5Cu octahedra, corners with two equivalent O(6)La2Cu3 trigonal bipyramids, edges with two equivalent O(7)La4Cu2 octahedra, a faceface with one O(3)La5Cu octahedra, faces with two equivalent O(1)La4Cu2 octahedra, and a faceface with one O(6)La2Cu3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-50°. In the eighth O site, O(6) is bonded to two equivalent La(1), one Cu(2), and two equivalent Cu(1) atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with two equivalent O(1)La4Cu2 octahedra, corners with two equivalent O(7)La4Cu2 octahedra, corners with two equivalent O(6)La2Cu3 trigonal bipyramids, an edgeedge with one O(6)La2Cu3 trigonal bipyramid, and a faceface with one O(7)La4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 44-54°.

[CIF] data_La2Cu2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.221 _cell_length_b 7.221 _cell_length_c 27.571 _cell_angle_alpha 77.594 _cell_angle_beta 77.594 _cell_angle_gamma 30.278 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Cu2O5 _chemical_formula_sum 'La12 Cu12 O30' _cell_volume 706.748 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.882 0.368 0.597 1.0 La La1 1 0.867 0.441 0.865 1.0 La La2 1 0.118 0.632 0.403 1.0 La La3 1 0.593 0.130 0.769 1.0 La La4 1 0.407 0.870 0.231 1.0 La La5 1 0.130 0.593 0.269 1.0 La La6 1 0.441 0.867 0.365 1.0 La La7 1 0.559 0.133 0.635 1.0 La La8 1 0.632 0.118 0.903 1.0 La La9 1 0.368 0.882 0.097 1.0 La La10 1 0.133 0.559 0.135 1.0 La La11 1 0.870 0.407 0.731 1.0 Cu Cu12 1 0.068 0.300 0.971 1.0 Cu Cu13 1 0.270 0.755 0.960 1.0 Cu Cu14 1 0.730 0.245 0.040 1.0 Cu Cu15 1 0.932 0.700 0.029 1.0 Cu Cu16 1 0.245 0.730 0.540 1.0 Cu Cu17 1 0.755 0.270 0.460 1.0 Cu Cu18 1 0.700 0.932 0.529 1.0 Cu Cu19 1 0.773 0.241 0.319 1.0 Cu Cu20 1 0.227 0.759 0.681 1.0 Cu Cu21 1 0.241 0.773 0.819 1.0 Cu Cu22 1 0.759 0.227 0.181 1.0 Cu Cu23 1 0.300 0.068 0.471 1.0 O O24 1 0.259 0.726 0.181 1.0 O O25 1 0.767 0.233 0.250 1.0 O O26 1 0.968 0.408 0.291 1.0 O O27 1 0.274 0.741 0.319 1.0 O O28 1 0.233 0.767 0.750 1.0 O O29 1 0.601 0.992 0.087 1.0 O O30 1 0.033 0.622 0.837 1.0 O O31 1 0.008 0.399 0.413 1.0 O O32 1 0.378 0.967 0.663 1.0 O O33 1 0.102 0.557 0.961 1.0 O O34 1 0.257 0.767 0.889 1.0 O O35 1 0.992 0.601 0.587 1.0 O O36 1 0.287 0.798 0.464 1.0 O O37 1 0.798 0.287 0.964 1.0 O O38 1 0.726 0.259 0.681 1.0 O O39 1 0.443 0.898 0.539 1.0 O O40 1 0.233 0.743 0.611 1.0 O O41 1 0.713 0.202 0.536 1.0 O O42 1 0.622 0.033 0.337 1.0 O O43 1 0.741 0.274 0.819 1.0 O O44 1 0.557 0.102 0.461 1.0 O O45 1 0.202 0.713 0.036 1.0 O O46 1 0.767 0.257 0.389 1.0 O O47 1 0.743 0.233 0.111 1.0 O O48 1 0.408 0.968 0.791 1.0 O O49 1 0.032 0.592 0.709 1.0 O O50 1 0.898 0.443 0.039 1.0 O O51 1 0.592 0.032 0.209 1.0 O O52 1 0.399 0.008 0.913 1.0 O O53 1 0.967 0.378 0.163 1.0 [/CIF]

Ba2LaNbO6

C2/m

monoclinic

Ba2LaNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 5-coordinate geometry to three equivalent O(1) and four equivalent O(2) atoms. La(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LaO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-22°. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one La(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one La(1), and one Nb(1) atom.

Ba2LaNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 5-coordinate geometry to three equivalent O(1) and four equivalent O(2) atoms. There is one shorter (2.74 Å) and two longer (3.12 Å) Ba(1)-O(1) bond lengths. There are two shorter (2.81 Å) and two longer (2.86 Å) Ba(1)-O(2) bond lengths. La(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LaO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-22°. Both La(1)-O(1) bond lengths are 2.40 Å. All La(1)-O(2) bond lengths are 2.39 Å. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-22°. Both Nb(1)-O(1) bond lengths are 2.04 Å. All Nb(1)-O(2) bond lengths are 2.03 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one La(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one La(1), and one Nb(1) atom.

[CIF] data_Ba2LaNbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.138 _cell_length_b 6.138 _cell_length_c 6.221 _cell_angle_alpha 60.264 _cell_angle_beta 60.264 _cell_angle_gamma 60.140 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2LaNbO6 _chemical_formula_sum 'Ba2 La1 Nb1 O6' _cell_volume 166.576 _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 0.246 0.246 0.762 1.0 Ba Ba1 1 0.754 0.754 0.238 1.0 La La2 1 0.000 0.000 0.500 1.0 Nb Nb3 1 0.500 0.500 0.000 1.0 O O4 1 0.728 0.728 0.703 1.0 O O5 1 0.272 0.272 0.297 1.0 O O6 1 0.229 0.694 0.812 1.0 O O7 1 0.306 0.771 0.188 1.0 O O8 1 0.771 0.306 0.188 1.0 O O9 1 0.694 0.229 0.812 1.0 [/CIF]

NaPO3

P2_1/c

monoclinic

NaPO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent Na(2)O6 pentagonal pyramids, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, an edgeedge with one Na(1)O6 pentagonal pyramid, edges with two equivalent Na(2)O6 pentagonal pyramids, and an edgeedge with one P(2)O4 tetrahedra. In the second Na site, Na(2) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent Na(1)O6 pentagonal pyramids, corners with two equivalent Na(2)O6 pentagonal pyramids, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, edges with two equivalent Na(1)O6 pentagonal pyramids, and an edgeedge with one P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Na(2)O6 pentagonal pyramids, corners with three equivalent Na(1)O6 pentagonal pyramids, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one Na(2)O6 pentagonal pyramid. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 pentagonal pyramids, corners with three equivalent Na(2)O6 pentagonal pyramids, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Na(1)O6 pentagonal pyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one P(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(2) atom. In the fourth O site, O(4) is bonded to one Na(2), two equivalent Na(1), and one P(2) atom to form distorted edge-sharing ONa3P tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one P(1), and one P(2) atom.

NaPO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent Na(2)O6 pentagonal pyramids, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, an edgeedge with one Na(1)O6 pentagonal pyramid, edges with two equivalent Na(2)O6 pentagonal pyramids, and an edgeedge with one P(2)O4 tetrahedra. The Na(1)-O(1) bond length is 2.35 Å. The Na(1)-O(2) bond length is 2.57 Å. The Na(1)-O(3) bond length is 2.36 Å. The Na(1)-O(5) bond length is 2.37 Å. There is one shorter (2.39 Å) and one longer (2.42 Å) Na(1)-O(4) bond length. In the second Na site, Na(2) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent Na(1)O6 pentagonal pyramids, corners with two equivalent Na(2)O6 pentagonal pyramids, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, edges with two equivalent Na(1)O6 pentagonal pyramids, and an edgeedge with one P(1)O4 tetrahedra. The Na(2)-O(1) bond length is 2.47 Å. The Na(2)-O(3) bond length is 2.25 Å. The Na(2)-O(4) bond length is 2.44 Å. The Na(2)-O(6) bond length is 2.52 Å. There is one shorter (2.32 Å) and one longer (2.53 Å) Na(2)-O(5) bond length. There are two inequivalent P sites. In the first P site, P(1) 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 two equivalent Na(2)O6 pentagonal pyramids, corners with three equivalent Na(1)O6 pentagonal pyramids, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one Na(2)O6 pentagonal pyramid. The P(1)-O(1) bond length is 1.48 Å. The P(1)-O(2) bond length is 1.61 Å. The P(1)-O(5) bond length is 1.49 Å. The P(1)-O(6) bond length is 1.61 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 pentagonal pyramids, corners with three equivalent Na(2)O6 pentagonal pyramids, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Na(1)O6 pentagonal pyramid. The P(2)-O(2) bond length is 1.60 Å. The P(2)-O(3) bond length is 1.48 Å. The P(2)-O(4) bond length is 1.49 Å. The P(2)-O(6) bond length is 1.61 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one P(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(2) atom. In the fourth O site, O(4) is bonded to one Na(2), two equivalent Na(1), and one P(2) atom to form distorted edge-sharing ONa3P tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one P(1), and one P(2) atom.

[CIF] data_NaPO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.951 _cell_length_b 7.597 _cell_length_c 13.073 _cell_angle_alpha 58.778 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPO3 _chemical_formula_sum 'Na8 P8 O24' _cell_volume 505.431 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.672 0.812 0.001 1.0 Na Na1 1 0.172 0.188 0.499 1.0 Na Na2 1 0.570 0.195 0.697 1.0 Na Na3 1 0.430 0.805 0.303 1.0 Na Na4 1 0.328 0.188 0.999 1.0 Na Na5 1 0.070 0.805 0.803 1.0 Na Na6 1 0.930 0.195 0.197 1.0 Na Na7 1 0.828 0.812 0.501 1.0 P P8 1 0.076 0.341 0.689 1.0 P P9 1 0.576 0.659 0.811 1.0 P P10 1 0.845 0.277 0.905 1.0 P P11 1 0.424 0.341 0.189 1.0 P P12 1 0.924 0.659 0.311 1.0 P P13 1 0.655 0.277 0.405 1.0 P P14 1 0.345 0.723 0.595 1.0 P P15 1 0.155 0.723 0.095 1.0 O O16 1 0.627 0.454 0.122 1.0 O O17 1 0.554 0.715 0.675 1.0 O O18 1 0.563 0.190 0.526 1.0 O O19 1 0.144 0.820 0.615 1.0 O O20 1 0.350 0.154 0.190 1.0 O O21 1 0.127 0.546 0.378 1.0 O O22 1 0.856 0.180 0.385 1.0 O O23 1 0.798 0.518 0.849 1.0 O O24 1 0.054 0.285 0.825 1.0 O O25 1 0.150 0.154 0.690 1.0 O O26 1 0.202 0.482 0.151 1.0 O O27 1 0.650 0.846 0.810 1.0 O O28 1 0.850 0.846 0.310 1.0 O O29 1 0.946 0.715 0.175 1.0 O O30 1 0.437 0.810 0.474 1.0 O O31 1 0.298 0.482 0.651 1.0 O O32 1 0.446 0.285 0.325 1.0 O O33 1 0.702 0.518 0.349 1.0 O O34 1 0.063 0.810 0.974 1.0 O O35 1 0.937 0.190 0.026 1.0 O O36 1 0.644 0.180 0.885 1.0 O O37 1 0.373 0.546 0.878 1.0 O O38 1 0.873 0.454 0.622 1.0 O O39 1 0.356 0.820 0.115 1.0 [/CIF]

Nd2CdSe4

I-42d

tetragonal

Nd2CdSe4 crystallizes in the tetragonal I-42d space group. Nd(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Cd(1) is bonded in a distorted square co-planar geometry to four equivalent Se(1) atoms. Se(1) is bonded in a 5-coordinate geometry to four equivalent Nd(1) and one Cd(1) atom.

Nd2CdSe4 crystallizes in the tetragonal I-42d space group. Nd(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. There are a spread of Nd(1)-Se(1) bond distances ranging from 2.93-3.35 Å. Cd(1) is bonded in a distorted square co-planar geometry to four equivalent Se(1) atoms. All Cd(1)-Se(1) bond lengths are 2.83 Å. Se(1) is bonded in a 5-coordinate geometry to four equivalent Nd(1) and one Cd(1) atom.

[CIF] data_Nd2CdSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.774 _cell_length_b 7.774 _cell_length_c 7.774 _cell_angle_alpha 110.823 _cell_angle_beta 110.823 _cell_angle_gamma 106.801 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2CdSe4 _chemical_formula_sum 'Nd4 Cd2 Se8' _cell_volume 361.098 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.375 0.759 0.884 1.0 Nd Nd1 1 0.509 0.625 0.384 1.0 Nd Nd2 1 0.875 0.491 0.116 1.0 Nd Nd3 1 0.241 0.125 0.616 1.0 Cd Cd4 1 0.750 0.250 0.500 1.0 Cd Cd5 1 0.000 0.000 0.000 1.0 Se Se6 1 0.246 0.869 0.237 1.0 Se Se7 1 0.758 0.882 0.263 1.0 Se Se8 1 0.118 0.381 0.876 1.0 Se Se9 1 0.992 0.754 0.624 1.0 Se Se10 1 0.619 0.496 0.737 1.0 Se Se11 1 0.504 0.242 0.124 1.0 Se Se12 1 0.131 0.368 0.376 1.0 Se Se13 1 0.632 0.008 0.763 1.0 [/CIF]

Si2N2Te

Cmc2_1

orthorhombic

Si2N2Te crystallizes in the orthorhombic Cmc2_1 space group. Si(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent N(1) and one Te(1) atom. N(1) is bonded in a trigonal planar geometry to three equivalent Si(1) atoms. Te(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms.

Si2N2Te crystallizes in the orthorhombic Cmc2_1 space group. Si(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent N(1) and one Te(1) atom. All Si(1)-N(1) bond lengths are 1.76 Å. The Si(1)-Te(1) bond length is 2.54 Å. N(1) is bonded in a trigonal planar geometry to three equivalent Si(1) atoms. Te(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms.

[CIF] data_Si2TeN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.704 _cell_length_b 5.656 _cell_length_c 5.008 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 114.948 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2TeN2 _chemical_formula_sum 'Si4 Te2 N4' _cell_volume 172.155 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.605 0.160 0.864 1.0 Si Si1 1 0.395 0.555 0.864 1.0 Si Si2 1 0.395 0.840 0.364 1.0 Si Si3 1 0.605 0.445 0.364 1.0 Te Te4 1 0.000 0.761 0.464 1.0 Te Te5 1 0.000 0.239 0.964 1.0 N N6 1 0.525 0.144 0.201 1.0 N N7 1 0.475 0.619 0.201 1.0 N N8 1 0.475 0.856 0.701 1.0 N N9 1 0.525 0.381 0.701 1.0 [/CIF]

CrFe3Zn2O8

R-3m

trigonal

CrFe3Zn2O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Cr(1) is bonded to six equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Fe(1) and one Zn(1) atom to form distorted OZnFe3 trigonal pyramids that share corners with three equivalent O(1)ZnFe3 trigonal pyramids, corners with nine equivalent O(2)ZnCrFe2 trigonal pyramids, and edges with three equivalent O(2)ZnCrFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Cr(1), two equivalent Fe(1), and one Zn(1) atom to form distorted OZnCrFe2 trigonal pyramids that share corners with three equivalent O(1)ZnFe3 trigonal pyramids, corners with nine equivalent O(2)ZnCrFe2 trigonal pyramids, an edgeedge with one O(1)ZnFe3 trigonal pyramid, and edges with two equivalent O(2)ZnCrFe2 trigonal pyramids.

CrFe3Zn2O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Cr(1) is bonded to six equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. All Cr(1)-O(2) bond lengths are 2.04 Å. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Both Fe(1)-O(1) bond lengths are 2.05 Å. All Fe(1)-O(2) bond lengths are 2.05 Å. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. The Zn(1)-O(1) bond length is 2.00 Å. All Zn(1)-O(2) bond lengths are 2.01 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Fe(1) and one Zn(1) atom to form distorted OZnFe3 trigonal pyramids that share corners with three equivalent O(1)ZnFe3 trigonal pyramids, corners with nine equivalent O(2)ZnCrFe2 trigonal pyramids, and edges with three equivalent O(2)ZnCrFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Cr(1), two equivalent Fe(1), and one Zn(1) atom to form distorted OZnCrFe2 trigonal pyramids that share corners with three equivalent O(1)ZnFe3 trigonal pyramids, corners with nine equivalent O(2)ZnCrFe2 trigonal pyramids, an edgeedge with one O(1)ZnFe3 trigonal pyramid, and edges with two equivalent O(2)ZnCrFe2 trigonal pyramids.

[CIF] data_Zn2CrFe3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.039 _cell_length_b 6.039 _cell_length_c 6.039 _cell_angle_alpha 59.856 _cell_angle_beta 59.856 _cell_angle_gamma 59.856 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2CrFe3O8 _chemical_formula_sum 'Zn2 Cr1 Fe3 O8' _cell_volume 155.227 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.625 0.625 0.625 1.0 Zn Zn1 1 0.375 0.375 0.375 1.0 Cr Cr2 1 0.000 0.000 0.000 1.0 Fe Fe3 1 0.000 0.500 0.000 1.0 Fe Fe4 1 0.500 0.000 0.000 1.0 Fe Fe5 1 0.000 0.000 0.500 1.0 O O6 1 0.240 0.240 0.240 1.0 O O7 1 0.239 0.782 0.239 1.0 O O8 1 0.782 0.239 0.239 1.0 O O9 1 0.239 0.239 0.782 1.0 O O10 1 0.760 0.760 0.760 1.0 O O11 1 0.761 0.218 0.761 1.0 O O12 1 0.218 0.761 0.761 1.0 O O13 1 0.761 0.761 0.218 1.0 [/CIF]

Ba3NiF12

C2/m

monoclinic

Ba3NiF12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Ni(1) is bonded in a square co-planar geometry to four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to two equivalent Ba(2) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Ba(2) and one F(2) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Ni(1) atom.

Ba3NiF12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent F(3) atoms. All Ba(1)-F(3) bond lengths are 2.69 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Both Ba(2)-F(2) bond lengths are 3.13 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Ba(2)-F(1) bond lengths. There are two shorter (2.81 Å) and two longer (2.96 Å) Ba(2)-F(3) bond lengths. Ni(1) is bonded in a square co-planar geometry to four equivalent F(3) atoms. All Ni(1)-F(3) bond lengths are 1.89 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to two equivalent Ba(2) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Ba(2) and one F(2) atom. The F(2)-F(2) bond length is 1.68 Å. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Ni(1) atom.

[CIF] data_Ba3NiF12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.254 _cell_length_b 7.254 _cell_length_c 7.322 _cell_angle_alpha 85.124 _cell_angle_beta 85.124 _cell_angle_gamma 119.501 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3NiF12 _chemical_formula_sum 'Ba3 Ni1 F12' _cell_volume 330.517 _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 Ba Ba1 1 0.000 0.500 0.000 1.0 Ba Ba2 1 0.500 0.000 0.000 1.0 Ni Ni3 1 0.000 0.000 0.000 1.0 F F4 1 0.322 0.608 0.185 1.0 F F5 1 0.678 0.392 0.815 1.0 F F6 1 0.522 0.092 0.410 1.0 F F7 1 0.392 0.678 0.815 1.0 F F8 1 0.478 0.908 0.590 1.0 F F9 1 0.608 0.322 0.185 1.0 F F10 1 0.908 0.122 0.816 1.0 F F11 1 0.908 0.478 0.590 1.0 F F12 1 0.092 0.878 0.184 1.0 F F13 1 0.092 0.522 0.410 1.0 F F14 1 0.878 0.092 0.184 1.0 F F15 1 0.122 0.908 0.816 1.0 [/CIF]

BaCo2(AsO4)2

P1

triclinic

BaCo2(AsO4)2 crystallizes in the triclinic P1 space group. Ba(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(8), three equivalent O(6), and three equivalent O(7) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, edges with six equivalent Ba(1)O12 cuboctahedra, edges with three equivalent As(1)O4 tetrahedra, edges with three equivalent As(2)O4 tetrahedra, a faceface with one Co(1)O6 octahedra, and a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent As(1)O4 tetrahedra, corners with three equivalent As(2)O4 tetrahedra, edges with three equivalent Co(2)O6 octahedra, and a faceface with one Ba(1)O12 cuboctahedra. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent As(1)O4 tetrahedra, corners with three equivalent As(2)O4 tetrahedra, edges with three equivalent Co(1)O6 octahedra, and a faceface with one Ba(1)O12 cuboctahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form AsO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second As site, As(2) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form AsO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-58°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Co(1), one Co(2), and one As(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Co(1), one Co(2), and one As(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Co(1), one Co(2), and one As(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one Co(1), one Co(2), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Co(1), one Co(2), and one As(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one As(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one As(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(1), one Co(1), one Co(2), and one As(1) atom.

BaCo2(AsO4)2 crystallizes in the triclinic P1 space group. Ba(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(8), three equivalent O(6), and three equivalent O(7) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, edges with six equivalent Ba(1)O12 cuboctahedra, edges with three equivalent As(1)O4 tetrahedra, edges with three equivalent As(2)O4 tetrahedra, a faceface with one Co(1)O6 octahedra, and a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. The Ba(1)-O(1) bond length is 3.22 Å. The Ba(1)-O(2) bond length is 3.34 Å. The Ba(1)-O(3) bond length is 3.28 Å. The Ba(1)-O(4) bond length is 3.23 Å. The Ba(1)-O(5) bond length is 3.34 Å. The Ba(1)-O(8) bond length is 3.26 Å. There is one shorter (2.90 Å) and two longer (2.99 Å) Ba(1)-O(6) bond lengths. There is one shorter (2.90 Å) and two longer (2.99 Å) Ba(1)-O(7) bond lengths. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent As(1)O4 tetrahedra, corners with three equivalent As(2)O4 tetrahedra, edges with three equivalent Co(2)O6 octahedra, and a faceface with one Ba(1)O12 cuboctahedra. The Co(1)-O(1) bond length is 2.17 Å. The Co(1)-O(2) bond length is 2.04 Å. The Co(1)-O(3) bond length is 2.01 Å. The Co(1)-O(4) bond length is 2.01 Å. The Co(1)-O(5) bond length is 2.02 Å. The Co(1)-O(8) bond length is 2.19 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent As(1)O4 tetrahedra, corners with three equivalent As(2)O4 tetrahedra, edges with three equivalent Co(1)O6 octahedra, and a faceface with one Ba(1)O12 cuboctahedra. The Co(2)-O(1) bond length is 2.02 Å. The Co(2)-O(2) bond length is 2.03 Å. The Co(2)-O(3) bond length is 2.17 Å. The Co(2)-O(4) bond length is 2.19 Å. The Co(2)-O(5) bond length is 2.04 Å. The Co(2)-O(8) bond length is 2.01 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form AsO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 54-58°. The As(1)-O(4) bond length is 1.74 Å. The As(1)-O(5) bond length is 1.76 Å. The As(1)-O(6) bond length is 1.70 Å. The As(1)-O(8) bond length is 1.74 Å. In the second As site, As(2) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form AsO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-58°. The As(2)-O(1) bond length is 1.74 Å. The As(2)-O(2) bond length is 1.76 Å. The As(2)-O(3) bond length is 1.74 Å. The As(2)-O(7) bond length is 1.70 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Co(1), one Co(2), and one As(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Co(1), one Co(2), and one As(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Co(1), one Co(2), and one As(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one Co(1), one Co(2), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Co(1), one Co(2), and one As(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one As(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one As(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(1), one Co(1), one Co(2), and one As(1) atom.

[CIF] data_BaCo2(AsO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.543 _cell_length_b 8.720 _cell_length_c 8.623 _cell_angle_alpha 33.418 _cell_angle_beta 33.728 _cell_angle_gamma 34.161 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCo2(AsO4)2 _chemical_formula_sum 'Ba1 Co2 As2 O8' _cell_volume 176.782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 1.000 0.001 1.000 1.0 Co Co1 1 0.825 0.830 0.840 1.0 Co Co2 1 0.173 0.172 0.160 1.0 As As3 1 0.436 0.419 0.430 1.0 As As4 1 0.564 0.580 0.570 1.0 O O5 1 0.553 0.222 0.880 1.0 O O6 1 0.206 0.884 0.555 1.0 O O7 1 0.871 0.568 0.212 1.0 O O8 1 0.450 0.776 0.119 1.0 O O9 1 0.795 0.115 0.446 1.0 O O10 1 0.359 0.353 0.364 1.0 O O11 1 0.639 0.650 0.635 1.0 O O12 1 0.130 0.428 0.790 1.0 [/CIF]

Li3CaCPO7

P2_1/m

monoclinic

Li3CaCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), one O(5), and one O(6) atom. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. 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 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 distorted bent 120 degrees geometry to one Li(1), one Ca(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form edge-sharing OLi3C tetrahedra. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Li(1), one Ca(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ca(1), and one P(1) atom. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Ca(1), and one P(1) atom to form distorted edge-sharing OLi2CaP tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Ca(1), and one P(1) atom.

Li3CaCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(2) bond length is 2.03 Å. The Li(1)-O(3) bond length is 2.35 Å. Both Li(1)-O(4) bond lengths are 2.49 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), one O(5), and one O(6) atom. The Li(2)-O(2) bond length is 2.00 Å. The Li(2)-O(4) bond length is 2.00 Å. The Li(2)-O(5) bond length is 2.05 Å. The Li(2)-O(6) bond length is 2.57 Å. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. The Ca(1)-O(1) bond length is 2.55 Å. The Ca(1)-O(3) bond length is 2.36 Å. The Ca(1)-O(5) bond length is 2.33 Å. Both Ca(1)-O(4) bond lengths are 2.29 Å. There is one shorter (2.44 Å) and one longer (2.70 Å) Ca(1)-O(6) bond length. 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 1.29 Å. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.30 Å. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.56 Å. Both P(1)-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 distorted bent 120 degrees geometry to one Li(1), one Ca(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form edge-sharing OLi3C tetrahedra. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Li(1), one Ca(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ca(1), and one P(1) atom. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Ca(1), and one P(1) atom to form distorted edge-sharing OLi2CaP tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Ca(1), and one P(1) atom.

[CIF] data_Li3CaPCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.953 _cell_length_b 4.928 _cell_length_c 8.921 _cell_angle_alpha 85.909 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3CaPCO7 _chemical_formula_sum 'Li6 Ca2 P2 C2 O14' _cell_volume 304.900 _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 0.750 0.256 0.922 1.0 Li Li1 1 0.950 0.768 0.738 1.0 Li Li2 1 0.550 0.768 0.738 1.0 Li Li3 1 0.450 0.232 0.262 1.0 Li Li4 1 0.050 0.232 0.262 1.0 Li Li5 1 0.250 0.744 0.078 1.0 Ca Ca6 1 0.250 0.238 0.651 1.0 Ca Ca7 1 0.750 0.762 0.349 1.0 P P8 1 0.750 0.287 0.600 1.0 P P9 1 0.250 0.713 0.400 1.0 C C10 1 0.250 0.284 0.963 1.0 C C11 1 0.750 0.716 0.037 1.0 O O12 1 0.250 0.038 0.922 1.0 O O13 1 0.750 0.668 0.894 1.0 O O14 1 0.250 0.491 0.865 1.0 O O15 1 0.928 0.169 0.688 1.0 O O16 1 0.572 0.169 0.688 1.0 O O17 1 0.750 0.605 0.601 1.0 O O18 1 0.250 0.776 0.569 1.0 O O19 1 0.750 0.224 0.431 1.0 O O20 1 0.250 0.395 0.399 1.0 O O21 1 0.428 0.831 0.312 1.0 O O22 1 0.072 0.831 0.312 1.0 O O23 1 0.750 0.509 0.135 1.0 O O24 1 0.250 0.332 0.106 1.0 O O25 1 0.750 0.962 0.078 1.0 [/CIF]

Li5Mn6(BO3)6

Cm

monoclinic

Li5Mn6(BO3)6 crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(13), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(10), one O(7), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(14), one O(4), and two equivalent O(9) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded to one O(15), one O(5), and two equivalent O(9) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(13), one O(7), one O(8), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(4), and one O(5) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Mn(2)O5 trigonal bipyramids. In the third Mn site, Mn(3) is bonded to one O(14), one O(15), one O(2), one O(3), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Mn(3)O5 trigonal bipyramids. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(14) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(11), one O(13), and one O(15) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(2), and one B(3) atom to form OLi2MnB tetrahedra that share a cornercorner with one O(9)Li2MnB tetrahedra, a cornercorner with one O(10)LiMn2B tetrahedra, a cornercorner with one O(12)LiMn2B tetrahedra, a cornercorner with one O(13)LiMn2B tetrahedra, a cornercorner with one O(2)LiMn2B tetrahedra, a cornercorner with one O(3)LiMn2B tetrahedra, a cornercorner with one O(4)LiMn2B tetrahedra, a cornercorner with one O(5)LiMn2B tetrahedra, and corners with two equivalent O(1)Li2MnB tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(3), and one B(1) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(12)LiMn2B tetrahedra, a cornercorner with one O(5)LiMn2B tetrahedra, a cornercorner with one O(7)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(15)LiMn2B tetrahedra, and corners with two equivalent O(3)LiMn2B tetrahedra. In the third O site, O(3) is bonded to one Li(2), two equivalent Mn(3), and one B(2) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(13)LiMn2B tetrahedra, a cornercorner with one O(4)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(2)LiMn2B tetrahedra, and an edgeedge with one O(15)LiMn2B tetrahedra. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Mn(2), and one B(2) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(3)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(5)LiMn2B tetrahedra, and an edgeedge with one O(10)LiMn2B tetrahedra. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Mn(2), and one B(1) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(15)LiMn2B tetrahedra, a cornercorner with one O(2)LiMn2B tetrahedra, a cornercorner with one O(7)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(10)LiMn2B tetrahedra, and corners with two equivalent O(4)LiMn2B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one B(3) atom. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Mn(1), and one B(1) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(10)LiMn2B tetrahedra, a cornercorner with one O(2)LiMn2B tetrahedra, a cornercorner with one O(5)LiMn2B tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, and an edgeedge with one O(12)LiMn2B tetrahedra. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one B(2) atom. In the ninth O site, O(9) is bonded to one Li(4), one Li(5), one Mn(1), and one B(3) atom to form OLi2MnB tetrahedra that share a cornercorner with one O(1)Li2MnB tetrahedra, a cornercorner with one O(12)LiMn2B tetrahedra, a cornercorner with one O(13)LiMn2B tetrahedra, a cornercorner with one O(15)LiMn2B tetrahedra, a cornercorner with one O(4)LiMn2B tetrahedra, a cornercorner with one O(5)LiMn2B tetrahedra, a cornercorner with one O(7)LiMn2B tetrahedra, and corners with two equivalent O(9)Li2MnB tetrahedra. In the tenth O site, O(10) is bonded to one Li(3), two equivalent Mn(2), and one B(4) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(12)LiMn2B tetrahedra, a cornercorner with one O(7)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(5)LiMn2B tetrahedra, and an edgeedge with one O(4)LiMn2B tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(2) and one B(5) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Mn(1), and one B(4) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(10)LiMn2B tetrahedra, a cornercorner with one O(2)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, and an edgeedge with one O(7)LiMn2B tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(2), two equivalent Mn(1), and one B(5) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(15)LiMn2B tetrahedra, a cornercorner with one O(3)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(12)LiMn2B tetrahedra, and corners with two equivalent O(7)LiMn2B tetrahedra. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(4), two equivalent Mn(3), and one B(4) atom. In the fifteenth O site, O(15) is bonded to one Li(5), two equivalent Mn(3), and one B(5) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(13)LiMn2B tetrahedra, a cornercorner with one O(5)LiMn2B tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(2)LiMn2B tetrahedra, and an edgeedge with one O(3)LiMn2B tetrahedra.

Li5Mn6(BO3)6 crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. The Li(1)-O(12) bond length is 1.99 Å. The Li(1)-O(2) bond length is 2.02 Å. Both Li(1)-O(1) bond lengths are 1.98 Å. In the second Li site, Li(2) is bonded to one O(13), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. The Li(2)-O(13) bond length is 2.00 Å. The Li(2)-O(3) bond length is 2.02 Å. Both Li(2)-O(1) bond lengths are 1.98 Å. In the third Li site, Li(3) is bonded to one O(10), one O(7), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. The Li(3)-O(10) bond length is 1.97 Å. The Li(3)-O(7) bond length is 2.05 Å. Both Li(3)-O(6) bond lengths are 1.95 Å. In the fourth Li site, Li(4) is bonded to one O(14), one O(4), and two equivalent O(9) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. The Li(4)-O(14) bond length is 2.03 Å. The Li(4)-O(4) bond length is 2.07 Å. Both Li(4)-O(9) bond lengths are 2.02 Å. In the fifth Li site, Li(5) is bonded to one O(15), one O(5), and two equivalent O(9) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. The Li(5)-O(15) bond length is 2.01 Å. The Li(5)-O(5) bond length is 2.04 Å. Both Li(5)-O(9) bond lengths are 1.99 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(13), one O(7), one O(8), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. The Mn(1)-O(12) bond length is 2.16 Å. The Mn(1)-O(13) bond length is 2.19 Å. The Mn(1)-O(7) bond length is 2.16 Å. The Mn(1)-O(8) bond length is 2.08 Å. The Mn(1)-O(9) bond length is 2.10 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(4), and one O(5) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Mn(2)O5 trigonal bipyramids. The Mn(2)-O(1) bond length is 2.10 Å. The Mn(2)-O(10) bond length is 2.19 Å. The Mn(2)-O(11) bond length is 2.12 Å. The Mn(2)-O(4) bond length is 2.16 Å. The Mn(2)-O(5) bond length is 2.22 Å. In the third Mn site, Mn(3) is bonded to one O(14), one O(15), one O(2), one O(3), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Mn(3)O5 trigonal bipyramids. The Mn(3)-O(14) bond length is 2.24 Å. The Mn(3)-O(15) bond length is 2.16 Å. The Mn(3)-O(2) bond length is 2.17 Å. The Mn(3)-O(3) bond length is 2.18 Å. The Mn(3)-O(6) bond length is 2.04 Å. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(7) atom. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(5) bond length is 1.38 Å. The B(1)-O(7) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(8) atom. The B(2)-O(3) bond length is 1.39 Å. The B(2)-O(4) bond length is 1.39 Å. The B(2)-O(8) bond length is 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(9) atom. The B(3)-O(1) bond length is 1.40 Å. The B(3)-O(6) bond length is 1.37 Å. The B(3)-O(9) bond length is 1.40 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(14) atom. The B(4)-O(10) bond length is 1.39 Å. The B(4)-O(12) bond length is 1.41 Å. The B(4)-O(14) bond length is 1.38 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(11), one O(13), and one O(15) atom. The B(5)-O(11) bond length is 1.38 Å. The B(5)-O(13) bond length is 1.40 Å. The B(5)-O(15) bond length is 1.40 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(2), and one B(3) atom to form OLi2MnB tetrahedra that share a cornercorner with one O(9)Li2MnB tetrahedra, a cornercorner with one O(10)LiMn2B tetrahedra, a cornercorner with one O(12)LiMn2B tetrahedra, a cornercorner with one O(13)LiMn2B tetrahedra, a cornercorner with one O(2)LiMn2B tetrahedra, a cornercorner with one O(3)LiMn2B tetrahedra, a cornercorner with one O(4)LiMn2B tetrahedra, a cornercorner with one O(5)LiMn2B tetrahedra, and corners with two equivalent O(1)Li2MnB tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(3), and one B(1) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(12)LiMn2B tetrahedra, a cornercorner with one O(5)LiMn2B tetrahedra, a cornercorner with one O(7)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(15)LiMn2B tetrahedra, and corners with two equivalent O(3)LiMn2B tetrahedra. In the third O site, O(3) is bonded to one Li(2), two equivalent Mn(3), and one B(2) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(13)LiMn2B tetrahedra, a cornercorner with one O(4)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(2)LiMn2B tetrahedra, and an edgeedge with one O(15)LiMn2B tetrahedra. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Mn(2), and one B(2) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(3)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(5)LiMn2B tetrahedra, and an edgeedge with one O(10)LiMn2B tetrahedra. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Mn(2), and one B(1) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(15)LiMn2B tetrahedra, a cornercorner with one O(2)LiMn2B tetrahedra, a cornercorner with one O(7)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(10)LiMn2B tetrahedra, and corners with two equivalent O(4)LiMn2B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one B(3) atom. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Mn(1), and one B(1) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(10)LiMn2B tetrahedra, a cornercorner with one O(2)LiMn2B tetrahedra, a cornercorner with one O(5)LiMn2B tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, and an edgeedge with one O(12)LiMn2B tetrahedra. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one B(2) atom. In the ninth O site, O(9) is bonded to one Li(4), one Li(5), one Mn(1), and one B(3) atom to form OLi2MnB tetrahedra that share a cornercorner with one O(1)Li2MnB tetrahedra, a cornercorner with one O(12)LiMn2B tetrahedra, a cornercorner with one O(13)LiMn2B tetrahedra, a cornercorner with one O(15)LiMn2B tetrahedra, a cornercorner with one O(4)LiMn2B tetrahedra, a cornercorner with one O(5)LiMn2B tetrahedra, a cornercorner with one O(7)LiMn2B tetrahedra, and corners with two equivalent O(9)Li2MnB tetrahedra. In the tenth O site, O(10) is bonded to one Li(3), two equivalent Mn(2), and one B(4) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(12)LiMn2B tetrahedra, a cornercorner with one O(7)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(5)LiMn2B tetrahedra, and an edgeedge with one O(4)LiMn2B tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(2) and one B(5) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Mn(1), and one B(4) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(10)LiMn2B tetrahedra, a cornercorner with one O(2)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, and an edgeedge with one O(7)LiMn2B tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(2), two equivalent Mn(1), and one B(5) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(15)LiMn2B tetrahedra, a cornercorner with one O(3)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(12)LiMn2B tetrahedra, and corners with two equivalent O(7)LiMn2B tetrahedra. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(4), two equivalent Mn(3), and one B(4) atom. In the fifteenth O site, O(15) is bonded to one Li(5), two equivalent Mn(3), and one B(5) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(13)LiMn2B tetrahedra, a cornercorner with one O(5)LiMn2B tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(2)LiMn2B tetrahedra, and an edgeedge with one O(3)LiMn2B tetrahedra.

[CIF] data_Li5Mn6(BO3)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.848 _cell_length_b 8.848 _cell_length_c 8.231 _cell_angle_alpha 62.828 _cell_angle_beta 62.828 _cell_angle_gamma 42.204 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Mn6(BO3)6 _chemical_formula_sum 'Li5 Mn6 B6 O18' _cell_volume 377.415 _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 0.391 0.391 0.015 1.0 Li Li1 1 0.891 0.891 0.020 1.0 Li Li2 1 0.602 0.602 0.277 1.0 Li Li3 1 0.759 0.759 0.699 1.0 Li Li4 1 0.259 0.259 0.701 1.0 Mn Mn5 1 0.693 0.189 0.632 1.0 Mn Mn6 1 0.189 0.693 0.632 1.0 Mn Mn7 1 0.993 0.486 0.369 1.0 Mn Mn8 1 0.486 0.993 0.369 1.0 Mn Mn9 1 0.317 0.821 1.000 1.0 Mn Mn10 1 0.821 0.317 1.000 1.0 B B11 1 0.416 0.416 0.333 1.0 B B12 1 0.909 0.909 0.340 1.0 B B13 1 0.508 0.999 0.992 1.0 B B14 1 0.582 0.582 0.668 1.0 B B15 1 0.999 0.508 0.992 1.0 B B16 1 0.084 0.084 0.675 1.0 O O17 1 0.560 0.060 0.076 1.0 O O18 1 0.060 0.560 0.076 1.0 O O19 1 0.470 0.470 0.140 1.0 O O20 1 0.968 0.968 0.149 1.0 O O21 1 0.814 0.814 0.413 1.0 O O22 1 0.320 0.320 0.417 1.0 O O23 1 0.429 0.890 0.101 1.0 O O24 1 0.890 0.429 0.101 1.0 O O25 1 0.460 0.460 0.440 1.0 O O26 1 0.944 0.944 0.464 1.0 O O27 1 0.544 0.047 0.798 1.0 O O28 1 0.047 0.544 0.798 1.0 O O29 1 0.636 0.636 0.475 1.0 O O30 1 0.141 0.141 0.485 1.0 O O31 1 0.485 0.485 0.746 1.0 O O32 1 0.988 0.988 0.750 1.0 O O33 1 0.622 0.622 0.782 1.0 O O34 1 0.122 0.122 0.794 1.0 [/CIF]

FeOF

Pm

monoclinic

FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are eighteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(2), one F(15), and two equivalent F(16) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(16)O3F3 octahedra, corners with two equivalent Fe(18)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Fe site, Fe(2) is bonded to one O(18), one O(4), two equivalent O(1), and two equivalent F(17) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(16)O3F3 octahedra, corners with two equivalent Fe(17)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the third Fe site, Fe(3) is bonded to one O(5), one F(14), two equivalent F(1), and two equivalent F(18) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(17)O3F3 octahedra, corners with two equivalent Fe(18)O3F3 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(8)OF5 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(4), one F(1), one F(6), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(9)O5F octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(8)OF5 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the sixth Fe site, Fe(6) is bonded to one O(2), one O(6), two equivalent O(5), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O5F octahedra, corners with two equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the seventh Fe site, Fe(7) is bonded to one O(9), two equivalent O(8), one F(4), and two equivalent F(5) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, and edges with two equivalent Fe(7)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the eighth Fe site, Fe(8) is bonded to one O(10), one F(2), two equivalent F(6), and two equivalent F(7) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the ninth Fe site, Fe(9) is bonded to one O(11), two equivalent O(6), two equivalent O(7), and one F(3) atom to form FeO5F octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, and edges with two equivalent Fe(9)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the tenth Fe site, Fe(10) is bonded to one O(7), two equivalent O(10), one F(11), and two equivalent F(9) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(9)O5F octahedra, corners with two equivalent Fe(8)OF5 octahedra, and edges with two equivalent Fe(10)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the eleventh Fe site, Fe(11) is bonded to one O(12), two equivalent O(9), one F(7), and two equivalent F(8) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(13)O4F2 octahedra, corners with two equivalent Fe(8)OF5 octahedra, and edges with two equivalent Fe(11)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the twelfth Fe site, Fe(12) is bonded to one O(8), two equivalent O(11), one F(12), and two equivalent F(10) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(13)O4F2 octahedra, corners with two equivalent Fe(9)O5F octahedra, and edges with two equivalent Fe(12)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the thirteenth Fe site, Fe(13) is bonded to two equivalent O(12), two equivalent O(15), one F(10), and one F(13) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(16)O3F3 octahedra, corners with two equivalent Fe(18)O3F3 octahedra, and edges with two equivalent Fe(13)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fourteenth Fe site, Fe(14) is bonded to one O(16), two equivalent O(13), one F(8), and two equivalent F(11) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the fifteenth Fe site, Fe(15) is bonded to one O(17), two equivalent O(14), one F(9), and two equivalent F(12) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the sixteenth Fe site, Fe(16) is bonded to one O(13), two equivalent O(18), one F(16), and two equivalent F(13) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(13)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(16)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the seventeenth Fe site, Fe(17) is bonded to one O(14), two equivalent O(16), one F(17), and two equivalent F(14) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(17)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the eighteenth Fe site, Fe(18) is bonded to one O(15), two equivalent O(17), one F(18), and two equivalent F(15) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(13)O4F2 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(18)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(9) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(10) and two equivalent Fe(9) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(12) and two equivalent Fe(7) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(11) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(9) and two equivalent Fe(12) atoms. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(13) atoms. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Fe(16) and two equivalent Fe(14) atoms. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Fe(17) and two equivalent Fe(15) atoms. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Fe(18) and two equivalent Fe(13) atoms. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Fe(14) and two equivalent Fe(17) atoms. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Fe(15) and two equivalent Fe(18) atoms. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(16) atoms. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(8) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(7) and two equivalent Fe(6) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(7) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(8) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(11) and two equivalent Fe(8) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Fe(14) and two equivalent Fe(11) atoms. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(15) and two equivalent Fe(10) atoms. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(13) and two equivalent Fe(12) atoms. In the eleventh F site, F(11) is bonded in a distorted T-shaped geometry to one Fe(10) and two equivalent Fe(14) atoms. In the twelfth F site, F(12) is bonded in a distorted T-shaped geometry to one Fe(12) and two equivalent Fe(15) atoms. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Fe(13) and two equivalent Fe(16) atoms. In the fourteenth F site, F(14) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(17) atoms. In the fifteenth F site, F(15) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(18) atoms. In the sixteenth F site, F(16) is bonded in a distorted T-shaped geometry to one Fe(16) and two equivalent Fe(1) atoms. In the seventeenth F site, F(17) is bonded in a distorted trigonal planar geometry to one Fe(17) and two equivalent Fe(2) atoms. In the eighteenth F site, F(18) is bonded in a distorted trigonal planar geometry to one Fe(18) and two equivalent Fe(3) atoms.

FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are eighteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(2), one F(15), and two equivalent F(16) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(16)O3F3 octahedra, corners with two equivalent Fe(18)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Fe(1)-O(3) bond length is 1.97 Å. Both Fe(1)-O(2) bond lengths are 1.94 Å. The Fe(1)-F(15) bond length is 2.07 Å. Both Fe(1)-F(16) bond lengths are 2.16 Å. In the second Fe site, Fe(2) is bonded to one O(18), one O(4), two equivalent O(1), and two equivalent F(17) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(16)O3F3 octahedra, corners with two equivalent Fe(17)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Fe(2)-O(18) bond length is 1.89 Å. The Fe(2)-O(4) bond length is 1.94 Å. Both Fe(2)-O(1) bond lengths are 1.94 Å. Both Fe(2)-F(17) bond lengths are 2.11 Å. In the third Fe site, Fe(3) is bonded to one O(5), one F(14), two equivalent F(1), and two equivalent F(18) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(17)O3F3 octahedra, corners with two equivalent Fe(18)O3F3 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. The Fe(3)-O(5) bond length is 1.83 Å. The Fe(3)-F(14) bond length is 2.06 Å. Both Fe(3)-F(1) bond lengths are 2.07 Å. Both Fe(3)-F(18) bond lengths are 2.00 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(8)OF5 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. The Fe(4)-O(1) bond length is 1.92 Å. Both Fe(4)-O(3) bond lengths are 1.92 Å. The Fe(4)-F(5) bond length is 2.12 Å. Both Fe(4)-F(2) bond lengths are 2.24 Å. In the fifth Fe site, Fe(5) is bonded to two equivalent O(4), one F(1), one F(6), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(9)O5F octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(8)OF5 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Both Fe(5)-O(4) bond lengths are 1.91 Å. The Fe(5)-F(1) bond length is 2.08 Å. The Fe(5)-F(6) bond length is 2.09 Å. Both Fe(5)-F(3) bond lengths are 2.08 Å. In the sixth Fe site, Fe(6) is bonded to one O(2), one O(6), two equivalent O(5), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O5F octahedra, corners with two equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Fe(6)-O(2) bond length is 2.00 Å. The Fe(6)-O(6) bond length is 1.93 Å. Both Fe(6)-O(5) bond lengths are 2.02 Å. Both Fe(6)-F(4) bond lengths are 2.11 Å. In the seventh Fe site, Fe(7) is bonded to one O(9), two equivalent O(8), one F(4), and two equivalent F(5) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, and edges with two equivalent Fe(7)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Fe(7)-O(9) bond length is 1.89 Å. Both Fe(7)-O(8) bond lengths are 1.95 Å. The Fe(7)-F(4) bond length is 2.10 Å. Both Fe(7)-F(5) bond lengths are 2.13 Å. In the eighth Fe site, Fe(8) is bonded to one O(10), one F(2), two equivalent F(6), and two equivalent F(7) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Fe(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. The Fe(8)-O(10) bond length is 1.85 Å. The Fe(8)-F(2) bond length is 2.01 Å. Both Fe(8)-F(6) bond lengths are 2.06 Å. Both Fe(8)-F(7) bond lengths are 1.99 Å. In the ninth Fe site, Fe(9) is bonded to one O(11), two equivalent O(6), two equivalent O(7), and one F(3) atom to form FeO5F octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, and edges with two equivalent Fe(9)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The Fe(9)-O(11) bond length is 1.97 Å. Both Fe(9)-O(6) bond lengths are 2.01 Å. Both Fe(9)-O(7) bond lengths are 2.05 Å. The Fe(9)-F(3) bond length is 2.31 Å. In the tenth Fe site, Fe(10) is bonded to one O(7), two equivalent O(10), one F(11), and two equivalent F(9) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(9)O5F octahedra, corners with two equivalent Fe(8)OF5 octahedra, and edges with two equivalent Fe(10)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. The Fe(10)-O(7) bond length is 1.87 Å. Both Fe(10)-O(10) bond lengths are 2.01 Å. The Fe(10)-F(11) bond length is 2.22 Å. Both Fe(10)-F(9) bond lengths are 2.09 Å. In the eleventh Fe site, Fe(11) is bonded to one O(12), two equivalent O(9), one F(7), and two equivalent F(8) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(13)O4F2 octahedra, corners with two equivalent Fe(8)OF5 octahedra, and edges with two equivalent Fe(11)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. The Fe(11)-O(12) bond length is 1.93 Å. Both Fe(11)-O(9) bond lengths are 1.96 Å. The Fe(11)-F(7) bond length is 2.22 Å. Both Fe(11)-F(8) bond lengths are 2.11 Å. In the twelfth Fe site, Fe(12) is bonded to one O(8), two equivalent O(11), one F(12), and two equivalent F(10) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(13)O4F2 octahedra, corners with two equivalent Fe(9)O5F octahedra, and edges with two equivalent Fe(12)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Fe(12)-O(8) bond length is 1.92 Å. Both Fe(12)-O(11) bond lengths are 1.91 Å. The Fe(12)-F(12) bond length is 2.19 Å. Both Fe(12)-F(10) bond lengths are 2.13 Å. In the thirteenth Fe site, Fe(13) is bonded to two equivalent O(12), two equivalent O(15), one F(10), and one F(13) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(16)O3F3 octahedra, corners with two equivalent Fe(18)O3F3 octahedra, and edges with two equivalent Fe(13)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. Both Fe(13)-O(12) bond lengths are 1.95 Å. Both Fe(13)-O(15) bond lengths are 1.95 Å. The Fe(13)-F(10) bond length is 2.10 Å. The Fe(13)-F(13) bond length is 2.14 Å. In the fourteenth Fe site, Fe(14) is bonded to one O(16), two equivalent O(13), one F(8), and two equivalent F(11) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. The Fe(14)-O(16) bond length is 1.97 Å. Both Fe(14)-O(13) bond lengths are 1.94 Å. The Fe(14)-F(8) bond length is 2.11 Å. Both Fe(14)-F(11) bond lengths are 2.15 Å. In the fifteenth Fe site, Fe(15) is bonded to one O(17), two equivalent O(14), one F(9), and two equivalent F(12) atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Fe(15)-O(17) bond length is 1.90 Å. Both Fe(15)-O(14) bond lengths are 1.95 Å. The Fe(15)-F(9) bond length is 2.23 Å. Both Fe(15)-F(12) bond lengths are 2.11 Å. In the sixteenth Fe site, Fe(16) is bonded to one O(13), two equivalent O(18), one F(16), and two equivalent F(13) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(13)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(16)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Fe(16)-O(13) bond length is 1.98 Å. Both Fe(16)-O(18) bond lengths are 1.94 Å. The Fe(16)-F(16) bond length is 2.14 Å. Both Fe(16)-F(13) bond lengths are 2.11 Å. In the seventeenth Fe site, Fe(17) is bonded to one O(14), two equivalent O(16), one F(17), and two equivalent F(14) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(14)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(17)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. The Fe(17)-O(14) bond length is 1.94 Å. Both Fe(17)-O(16) bond lengths are 1.92 Å. The Fe(17)-F(17) bond length is 2.13 Å. Both Fe(17)-F(14) bond lengths are 2.21 Å. In the eighteenth Fe site, Fe(18) is bonded to one O(15), two equivalent O(17), one F(18), and two equivalent F(15) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(15)O3F3 octahedra, corners with two equivalent Fe(13)O4F2 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(18)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Fe(18)-O(15) bond length is 1.92 Å. Both Fe(18)-O(17) bond lengths are 1.95 Å. The Fe(18)-F(18) bond length is 2.22 Å. Both Fe(18)-F(15) bond lengths are 2.13 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(9) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(10) and two equivalent Fe(9) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(12) and two equivalent Fe(7) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(11) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(9) and two equivalent Fe(12) atoms. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(13) atoms. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Fe(16) and two equivalent Fe(14) atoms. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Fe(17) and two equivalent Fe(15) atoms. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Fe(18) and two equivalent Fe(13) atoms. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Fe(14) and two equivalent Fe(17) atoms. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Fe(15) and two equivalent Fe(18) atoms. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(16) atoms. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(8) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(7) and two equivalent Fe(6) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(7) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(8) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(11) and two equivalent Fe(8) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Fe(14) and two equivalent Fe(11) atoms. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(15) and two equivalent Fe(10) atoms. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(13) and two equivalent Fe(12) atoms. In the eleventh F site, F(11) is bonded in a distorted T-shaped geometry to one Fe(10) and two equivalent Fe(14) atoms. In the twelfth F site, F(12) is bonded in a distorted T-shaped geometry to one Fe(12) and two equivalent Fe(15) atoms. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Fe(13) and two equivalent Fe(16) atoms. In the fourteenth F site, F(14) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(17) atoms. In the fifteenth F site, F(15) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(18) atoms. In the sixteenth F site, F(16) is bonded in a distorted T-shaped geometry to one Fe(16) and two equivalent Fe(1) atoms. In the seventeenth F site, F(17) is bonded in a distorted trigonal planar geometry to one Fe(17) and two equivalent Fe(2) atoms. In the eighteenth F site, F(18) is bonded in a distorted trigonal planar geometry to one Fe(18) and two equivalent Fe(3) atoms.

[CIF] data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.098 _cell_length_b 14.123 _cell_length_c 14.134 _cell_angle_alpha 89.972 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeOF _chemical_formula_sum 'Fe18 O18 F18' _cell_volume 618.402 _cell_formula_units_Z 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.000 0.993 0.984 1.0 Fe Fe1 1 0.000 0.327 0.994 1.0 Fe Fe2 1 0.000 0.678 0.999 1.0 Fe Fe3 1 0.500 0.165 0.849 1.0 Fe Fe4 1 0.500 0.486 0.848 1.0 Fe Fe5 1 0.500 0.827 0.834 1.0 Fe Fe6 1 0.000 0.001 0.656 1.0 Fe Fe7 1 0.000 0.334 0.656 1.0 Fe Fe8 1 0.000 0.675 0.667 1.0 Fe Fe9 1 0.500 0.506 0.516 1.0 Fe Fe10 1 0.500 0.150 0.495 1.0 Fe Fe11 1 0.500 0.832 0.516 1.0 Fe Fe12 1 0.000 0.002 0.331 1.0 Fe Fe13 1 0.000 0.329 0.322 1.0 Fe Fe14 1 0.000 0.669 0.318 1.0 Fe Fe15 1 0.500 0.184 0.156 1.0 Fe Fe16 1 0.500 0.496 0.180 1.0 Fe Fe17 1 0.500 0.840 0.183 1.0 O O18 1 0.500 0.273 0.932 1.0 O O19 1 0.500 0.929 0.931 1.0 O O20 1 0.000 0.101 0.897 1.0 O O21 1 0.000 0.430 0.904 1.0 O O22 1 0.000 0.765 0.903 1.0 O O23 1 0.500 0.731 0.737 1.0 O O24 1 0.500 0.599 0.609 1.0 O O25 1 0.500 0.939 0.600 1.0 O O26 1 0.000 0.098 0.563 1.0 O O27 1 0.000 0.430 0.568 1.0 O O28 1 0.000 0.769 0.564 1.0 O O29 1 0.500 0.062 0.390 1.0 O O30 1 0.500 0.265 0.270 1.0 O O31 1 0.500 0.605 0.265 1.0 O O32 1 0.500 0.943 0.271 1.0 O O33 1 0.000 0.435 0.232 1.0 O O34 1 0.000 0.775 0.235 1.0 O O35 1 0.000 0.237 0.093 1.0 F F36 1 0.500 0.600 0.941 1.0 F F37 1 0.000 0.236 0.760 1.0 F F38 1 0.000 0.556 0.779 1.0 F F39 1 0.000 0.901 0.765 1.0 F F40 1 0.500 0.072 0.731 1.0 F F41 1 0.500 0.393 0.732 1.0 F F42 1 0.500 0.265 0.601 1.0 F F43 1 0.000 0.233 0.437 1.0 F F44 1 0.000 0.565 0.437 1.0 F F45 1 0.000 0.895 0.434 1.0 F F46 1 0.500 0.398 0.401 1.0 F F47 1 0.500 0.730 0.399 1.0 F F48 1 0.000 0.106 0.221 1.0 F F49 1 0.000 0.569 0.096 1.0 F F50 1 0.000 0.902 0.100 1.0 F F51 1 0.500 0.063 0.064 1.0 F F52 1 0.500 0.402 0.063 1.0 F F53 1 0.500 0.732 0.070 1.0 [/CIF]

Ge5Cl12GeCl4

F-43c

cubic

Ge5Cl12GeCl4 is Tungsten structured and crystallizes in the cubic F-43c space group. The structure is zero-dimensional and consists of eight germanium tetrachloride molecules and eight Ge5Cl12 clusters. In each Ge5Cl12 cluster, there are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a trigonal non-coplanar geometry to one Ge(2) and three equivalent Cl(1) atoms. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to four equivalent Ge(1) atoms. Cl(1) is bonded in a single-bond geometry to one Ge(1) atom.

Ge5Cl12GeCl4 is Tungsten structured and crystallizes in the cubic F-43c space group. The structure is zero-dimensional and consists of eight germanium tetrachloride molecules and eight Ge5Cl12 clusters. In each Ge5Cl12 cluster, there are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a trigonal non-coplanar geometry to one Ge(2) and three equivalent Cl(1) atoms. The Ge(1)-Ge(2) bond length is 2.43 Å. All Ge(1)-Cl(1) bond lengths are 2.13 Å. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to four equivalent Ge(1) atoms. Cl(1) is bonded in a single-bond geometry to one Ge(1) atom.

[CIF] data_Ge3Cl8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.459 _cell_length_b 12.459 _cell_length_c 12.459 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge3Cl8 _chemical_formula_sum 'Ge12 Cl32' _cell_volume 1367.602 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.170 0.489 0.170 1.0 Ge Ge1 1 0.670 0.670 0.670 1.0 Ge Ge2 1 0.989 0.670 0.670 1.0 Ge Ge3 1 0.670 0.670 0.989 1.0 Ge Ge4 1 0.170 0.170 0.170 1.0 Ge Ge5 1 0.170 0.170 0.489 1.0 Ge Ge6 1 0.489 0.170 0.170 1.0 Ge Ge7 1 0.670 0.989 0.670 1.0 Ge Ge8 1 0.250 0.250 0.250 1.0 Ge Ge9 1 0.750 0.750 0.750 1.0 Ge Ge10 1 0.500 0.500 0.500 1.0 Ge Ge11 1 0.000 0.000 0.000 1.0 Cl Cl12 1 0.291 0.974 0.561 1.0 Cl Cl13 1 0.974 0.561 0.291 1.0 Cl Cl14 1 0.561 0.291 0.974 1.0 Cl Cl15 1 0.291 0.561 0.174 1.0 Cl Cl16 1 0.291 0.174 0.974 1.0 Cl Cl17 1 0.174 0.561 0.974 1.0 Cl Cl18 1 0.061 0.791 0.674 1.0 Cl Cl19 1 0.674 0.474 0.061 1.0 Cl Cl20 1 0.474 0.674 0.791 1.0 Cl Cl21 1 0.791 0.674 0.061 1.0 Cl Cl22 1 0.791 0.474 0.674 1.0 Cl Cl23 1 0.474 0.061 0.674 1.0 Cl Cl24 1 0.931 0.931 0.208 1.0 Cl Cl25 1 0.431 0.708 0.431 1.0 Cl Cl26 1 0.431 0.431 0.431 1.0 Cl Cl27 1 0.708 0.431 0.431 1.0 Cl Cl28 1 0.208 0.931 0.931 1.0 Cl Cl29 1 0.931 0.208 0.931 1.0 Cl Cl30 1 0.931 0.931 0.931 1.0 Cl Cl31 1 0.431 0.431 0.708 1.0 Cl Cl32 1 0.791 0.061 0.474 1.0 Cl Cl33 1 0.561 0.974 0.174 1.0 Cl Cl34 1 0.174 0.291 0.561 1.0 Cl Cl35 1 0.561 0.174 0.291 1.0 Cl Cl36 1 0.974 0.291 0.174 1.0 Cl Cl37 1 0.974 0.174 0.561 1.0 Cl Cl38 1 0.174 0.974 0.291 1.0 Cl Cl39 1 0.474 0.791 0.061 1.0 Cl Cl40 1 0.061 0.474 0.791 1.0 Cl Cl41 1 0.674 0.791 0.474 1.0 Cl Cl42 1 0.061 0.674 0.474 1.0 Cl Cl43 1 0.674 0.061 0.791 1.0 [/CIF]

Yb(BC)2

P4_2/mmc

tetragonal

Yb(BC)2 crystallizes in the tetragonal P4_2/mmc space group. Yb(1) is bonded in a 16-coordinate geometry to eight equivalent B(1) and eight equivalent C(1) atoms. B(1) is bonded in a 2-coordinate geometry to four equivalent Yb(1) and two equivalent C(1) atoms. C(1) is bonded in a 3-coordinate geometry to four equivalent Yb(1), two equivalent B(1), and one C(1) atom.

Yb(BC)2 crystallizes in the tetragonal P4_2/mmc space group. Yb(1) is bonded in a 16-coordinate geometry to eight equivalent B(1) and eight equivalent C(1) atoms. All Yb(1)-B(1) bond lengths are 2.77 Å. All Yb(1)-C(1) bond lengths are 2.74 Å. B(1) is bonded in a 2-coordinate geometry to four equivalent Yb(1) and two equivalent C(1) atoms. Both B(1)-C(1) bond lengths are 1.60 Å. C(1) is bonded in a 3-coordinate geometry to four equivalent Yb(1), two equivalent B(1), and one C(1) atom. The C(1)-C(1) bond length is 1.39 Å.

[CIF] data_Yb(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.782 _cell_length_b 3.782 _cell_length_c 7.403 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb(BC)2 _chemical_formula_sum 'Yb2 B4 C4' _cell_volume 105.901 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.750 1.0 Yb Yb1 1 0.000 0.000 0.250 1.0 B B2 1 0.219 0.500 0.000 1.0 B B3 1 0.781 0.500 0.000 1.0 B B4 1 0.500 0.219 0.500 1.0 B B5 1 0.500 0.781 0.500 1.0 C C6 1 0.500 0.184 0.000 1.0 C C7 1 0.500 0.816 0.000 1.0 C C8 1 0.816 0.500 0.500 1.0 C C9 1 0.184 0.500 0.500 1.0 [/CIF]

KLaZrFeO6

F-43m

cubic

KLaZrFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent La(1), one Zr(1), and one Fe(1) atom.

KLaZrFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. All K(1)-O(1) bond lengths are 2.85 Å. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. All La(1)-O(1) bond lengths are 2.85 Å. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Zr(1)-O(1) bond lengths are 2.08 Å. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Fe(1)-O(1) bond lengths are 1.96 Å. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent La(1), one Zr(1), and one Fe(1) atom.

[CIF] data_KLaZrFeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.708 _cell_length_b 5.708 _cell_length_c 5.708 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaZrFeO6 _chemical_formula_sum 'K1 La1 Zr1 Fe1 O6' _cell_volume 131.520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.750 0.750 0.750 1.0 La La1 1 0.250 0.250 0.250 1.0 Zr Zr2 1 0.500 0.500 0.500 1.0 Fe Fe3 1 0.000 0.000 0.000 1.0 O O4 1 0.758 0.242 0.242 1.0 O O5 1 0.242 0.758 0.758 1.0 O O6 1 0.758 0.242 0.758 1.0 O O7 1 0.242 0.758 0.242 1.0 O O8 1 0.758 0.758 0.242 1.0 O O9 1 0.242 0.242 0.758 1.0 [/CIF]

NbGa(PbO3)2

Fm-3m

cubic

NbGa(PbO3)2 crystallizes in the cubic Fm-3m space group. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Ga(1)O6 octahedra and faces with eight equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ga(1) is bonded to six equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Pb(1) is bonded to twelve equivalent O(1) atoms to form PbO12 cuboctahedra that share corners with twelve equivalent Pb(1)O12 cuboctahedra, faces with six equivalent Pb(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Ga(1)O6 octahedra. O(1) is bonded in a linear geometry to one Nb(1), one Ga(1), and four equivalent Pb(1) atoms.

NbGa(PbO3)2 crystallizes in the cubic Fm-3m space group. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Ga(1)O6 octahedra and faces with eight equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Nb(1)-O(1) bond lengths are 2.02 Å. Ga(1) is bonded to six equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ga(1)-O(1) bond lengths are 2.01 Å. Pb(1) is bonded to twelve equivalent O(1) atoms to form PbO12 cuboctahedra that share corners with twelve equivalent Pb(1)O12 cuboctahedra, faces with six equivalent Pb(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Ga(1)O6 octahedra. All Pb(1)-O(1) bond lengths are 2.84 Å. O(1) is bonded in a linear geometry to one Nb(1), one Ga(1), and four equivalent Pb(1) atoms.

[CIF] data_NbGa(PbO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.690 _cell_length_b 5.690 _cell_length_c 5.690 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGa(PbO3)2 _chemical_formula_sum 'Nb1 Ga1 Pb2 O6' _cell_volume 130.247 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.000 0.000 0.000 1.0 Ga Ga1 1 0.500 0.500 0.500 1.0 Pb Pb2 1 0.250 0.250 0.250 1.0 Pb Pb3 1 0.750 0.750 0.750 1.0 O O4 1 0.749 0.251 0.251 1.0 O O5 1 0.251 0.749 0.749 1.0 O O6 1 0.251 0.749 0.251 1.0 O O7 1 0.749 0.251 0.749 1.0 O O8 1 0.251 0.251 0.749 1.0 O O9 1 0.749 0.749 0.251 1.0 [/CIF]

Li3FeCO3PO4

P-1

triclinic

Li3FeCO3PO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(1) atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Fe(1)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, an edgeedge with one Fe(1)O5 square pyramid, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Li(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Fe(1)O5 square pyramid, corners with three equivalent P(1)O4 tetrahedra, an edgeedge with one Fe(1)O5 square pyramid, and an edgeedge with one Li(1)O5 trigonal bipyramid. Fe(1) is bonded to one O(1), one O(4), one O(5), one O(6), and one O(7) atom to form FeO5 square pyramids that share a cornercorner with one Li(3)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, a cornercorner with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Li(1)O5 trigonal bipyramid. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(3)O4 tetrahedra, and a cornercorner with one Li(1)O5 trigonal bipyramid. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), and one C(1) atom to form distorted edge-sharing OLi3C trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(1), and one P(1) atom to form edge-sharing OLi2FeP tetrahedra. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one P(1) atom.

Li3FeCO3PO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(1) atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Fe(1)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, an edgeedge with one Fe(1)O5 square pyramid, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Li(1)O5 trigonal bipyramid. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.03 Å. The Li(1)-O(5) bond length is 2.19 Å. There is one shorter (2.05 Å) and one longer (2.20 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(6) atom. The Li(2)-O(2) bond length is 1.99 Å. The Li(2)-O(3) bond length is 2.05 Å. The Li(2)-O(4) bond length is 2.09 Å. The Li(2)-O(6) bond length is 2.13 Å. In the third Li site, Li(3) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Fe(1)O5 square pyramid, corners with three equivalent P(1)O4 tetrahedra, an edgeedge with one Fe(1)O5 square pyramid, and an edgeedge with one Li(1)O5 trigonal bipyramid. The Li(3)-O(3) bond length is 1.93 Å. The Li(3)-O(5) bond length is 2.10 Å. The Li(3)-O(6) bond length is 1.99 Å. The Li(3)-O(7) bond length is 1.95 Å. Fe(1) is bonded to one O(1), one O(4), one O(5), one O(6), and one O(7) atom to form FeO5 square pyramids that share a cornercorner with one Li(3)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, a cornercorner with one Li(1)O5 trigonal bipyramid, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Li(1)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 2.11 Å. The Fe(1)-O(4) bond length is 2.05 Å. The Fe(1)-O(5) bond length is 2.14 Å. The Fe(1)-O(6) bond length is 2.13 Å. The Fe(1)-O(7) bond length is 2.22 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 1.32 Å. The C(1)-O(2) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.30 Å. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(3)O4 tetrahedra, and a cornercorner with one Li(1)O5 trigonal bipyramid. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.56 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), and one C(1) atom to form distorted edge-sharing OLi3C trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(1), and one P(1) atom to form edge-sharing OLi2FeP tetrahedra. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one P(1) atom.

[CIF] data_Li3FePCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.927 _cell_length_b 6.640 _cell_length_c 8.850 _cell_angle_alpha 101.961 _cell_angle_beta 92.384 _cell_angle_gamma 90.594 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3FePCO7 _chemical_formula_sum 'Li6 Fe2 P2 C2 O14' _cell_volume 282.966 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.580 0.387 0.010 1.0 C C1 1 0.229 0.864 0.064 1.0 Fe Fe2 1 0.117 0.858 0.394 1.0 Fe Fe3 1 0.692 0.393 0.681 1.0 Li Li4 1 0.057 0.471 0.112 1.0 Li Li5 1 0.752 0.781 0.963 1.0 Li Li6 1 0.672 0.128 0.263 1.0 Li Li7 1 0.137 0.123 0.812 1.0 Li Li8 1 0.690 0.541 0.345 1.0 Li Li9 1 0.119 0.710 0.730 1.0 O O10 1 0.062 0.786 0.150 1.0 O O11 1 0.747 0.466 0.924 1.0 O O12 1 0.477 0.908 0.108 1.0 O O13 1 0.332 0.344 0.967 1.0 O O14 1 0.682 0.362 0.143 1.0 O O15 1 0.127 0.890 0.932 1.0 O O16 1 0.061 0.156 0.369 1.0 O O17 1 0.747 0.095 0.706 1.0 O O18 1 0.115 0.531 0.364 1.0 O O19 1 0.694 0.720 0.711 1.0 O O20 1 0.518 0.341 0.452 1.0 O O21 1 0.291 0.911 0.623 1.0 O O22 1 0.685 0.831 0.449 1.0 O O23 1 0.123 0.421 0.626 1.0 P P24 1 0.201 0.361 0.453 1.0 P P25 1 0.607 0.891 0.621 1.0 [/CIF]

Li4Mo3O8

R-3m

trigonal

Li4Mo3O8 crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2) and three equivalent O(1) atoms. In the third Li site, Li(3) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Mo(1) atoms to form OLi3Mo2 square pyramids that share corners with six equivalent O(1)Li3Mo2 square pyramids, corners with three equivalent O(2)LiMo3 trigonal pyramids, edges with six equivalent O(1)Li3Mo2 square pyramids, and an edgeedge with one O(2)LiMo3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(2) and three equivalent Mo(1) atoms to form distorted OLiMo3 trigonal pyramids that share corners with nine equivalent O(1)Li3Mo2 square pyramids, corners with three equivalent O(2)LiMo3 trigonal pyramids, and edges with three equivalent O(1)Li3Mo2 square pyramids.

Li4Mo3O8 crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Li(1)-O(1) bond lengths are 2.14 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2) and three equivalent O(1) atoms. The Li(2)-O(2) bond length is 1.94 Å. All Li(2)-O(1) bond lengths are 2.10 Å. In the third Li site, Li(3) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Li(3)-O(1) bond lengths are 2.29 Å. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. Both Mo(1)-O(2) bond lengths are 2.09 Å. All Mo(1)-O(1) bond lengths are 2.09 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Mo(1) atoms to form OLi3Mo2 square pyramids that share corners with six equivalent O(1)Li3Mo2 square pyramids, corners with three equivalent O(2)LiMo3 trigonal pyramids, edges with six equivalent O(1)Li3Mo2 square pyramids, and an edgeedge with one O(2)LiMo3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(2) and three equivalent Mo(1) atoms to form distorted OLiMo3 trigonal pyramids that share corners with nine equivalent O(1)Li3Mo2 square pyramids, corners with three equivalent O(2)LiMo3 trigonal pyramids, and edges with three equivalent O(1)Li3Mo2 square pyramids.

[CIF] data_Li4Mo3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.311 _cell_length_b 6.311 _cell_length_c 6.311 _cell_angle_alpha 58.470 _cell_angle_beta 58.470 _cell_angle_gamma 58.470 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mo3O8 _chemical_formula_sum 'Li4 Mo3 O8' _cell_volume 171.513 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.500 0.500 1.0 Li Li1 1 0.361 0.361 0.361 1.0 Li Li2 1 0.639 0.639 0.639 1.0 Li Li3 1 0.000 0.000 0.000 1.0 Mo Mo4 1 0.000 0.000 0.500 1.0 Mo Mo5 1 0.000 0.500 0.000 1.0 Mo Mo6 1 0.500 0.000 0.000 1.0 O O7 1 0.742 0.742 0.231 1.0 O O8 1 0.742 0.231 0.742 1.0 O O9 1 0.769 0.258 0.258 1.0 O O10 1 0.763 0.763 0.763 1.0 O O11 1 0.258 0.769 0.258 1.0 O O12 1 0.237 0.237 0.237 1.0 O O13 1 0.258 0.258 0.769 1.0 O O14 1 0.231 0.742 0.742 1.0 [/CIF]

K2PbO2

P-1

triclinic

K2PbO2 crystallizes in the triclinic P-1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(2) atoms. In the second K site, K(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the third K site, K(3) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form edge-sharing KO5 square pyramids. In the fourth K site, K(4) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted edge-sharing KO5 trigonal bipyramids. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(1) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one K(2), one K(3), two equivalent K(4), and two equivalent Pb(1) atoms to form OK4Pb2 octahedra that share corners with three equivalent O(4)K3Pb2 trigonal bipyramids, edges with two equivalent O(1)K4Pb2 octahedra, edges with two equivalent O(2)K5Pb octahedra, and edges with four equivalent O(3)K5Pb octahedra. In the second O site, O(2) is bonded to one K(2), one K(3), one K(4), two equivalent K(1), and one Pb(2) atom to form OK5Pb octahedra that share corners with three equivalent O(3)K5Pb octahedra, an edgeedge with one O(2)K5Pb octahedra, an edgeedge with one O(3)K5Pb octahedra, edges with two equivalent O(1)K4Pb2 octahedra, and edges with three equivalent O(4)K3Pb2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-16°. In the third O site, O(3) is bonded to one K(4), two equivalent K(2), two equivalent K(3), and one Pb(1) atom to form OK5Pb octahedra that share corners with three equivalent O(2)K5Pb octahedra, a cornercorner with one O(4)K3Pb2 trigonal bipyramid, an edgeedge with one O(2)K5Pb octahedra, edges with two equivalent O(3)K5Pb octahedra, edges with four equivalent O(1)K4Pb2 octahedra, and an edgeedge with one O(4)K3Pb2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 11-16°. In the fourth O site, O(4) is bonded to one K(1), one K(3), one K(4), and two equivalent Pb(2) atoms to form distorted OK3Pb2 trigonal bipyramids that share a cornercorner with one O(3)K5Pb octahedra, corners with three equivalent O(1)K4Pb2 octahedra, an edgeedge with one O(3)K5Pb octahedra, edges with three equivalent O(2)K5Pb octahedra, and an edgeedge with one O(4)K3Pb2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-78°.

K2PbO2 crystallizes in the triclinic P-1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(2) atoms. The K(1)-O(4) bond length is 2.65 Å. Both K(1)-O(2) bond lengths are 2.67 Å. In the second K site, K(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. The K(2)-O(1) bond length is 2.67 Å. The K(2)-O(2) bond length is 2.83 Å. There is one shorter (2.67 Å) and one longer (2.72 Å) K(2)-O(3) bond length. In the third K site, K(3) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form edge-sharing KO5 square pyramids. The K(3)-O(1) bond length is 2.78 Å. The K(3)-O(2) bond length is 2.79 Å. The K(3)-O(4) bond length is 2.77 Å. There is one shorter (2.69 Å) and one longer (2.72 Å) K(3)-O(3) bond length. In the fourth K site, K(4) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted edge-sharing KO5 trigonal bipyramids. The K(4)-O(2) bond length is 2.76 Å. The K(4)-O(3) bond length is 2.79 Å. The K(4)-O(4) bond length is 2.68 Å. There is one shorter (2.81 Å) and one longer (2.84 Å) K(4)-O(1) bond length. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(1) atoms. The Pb(1)-O(3) bond length is 2.12 Å. There is one shorter (2.22 Å) and one longer (2.28 Å) Pb(1)-O(1) bond length. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(4) atoms. The Pb(2)-O(2) bond length is 2.13 Å. There is one shorter (2.23 Å) and one longer (2.24 Å) Pb(2)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded to one K(2), one K(3), two equivalent K(4), and two equivalent Pb(1) atoms to form OK4Pb2 octahedra that share corners with three equivalent O(4)K3Pb2 trigonal bipyramids, edges with two equivalent O(1)K4Pb2 octahedra, edges with two equivalent O(2)K5Pb octahedra, and edges with four equivalent O(3)K5Pb octahedra. In the second O site, O(2) is bonded to one K(2), one K(3), one K(4), two equivalent K(1), and one Pb(2) atom to form OK5Pb octahedra that share corners with three equivalent O(3)K5Pb octahedra, an edgeedge with one O(2)K5Pb octahedra, an edgeedge with one O(3)K5Pb octahedra, edges with two equivalent O(1)K4Pb2 octahedra, and edges with three equivalent O(4)K3Pb2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-16°. In the third O site, O(3) is bonded to one K(4), two equivalent K(2), two equivalent K(3), and one Pb(1) atom to form OK5Pb octahedra that share corners with three equivalent O(2)K5Pb octahedra, a cornercorner with one O(4)K3Pb2 trigonal bipyramid, an edgeedge with one O(2)K5Pb octahedra, edges with two equivalent O(3)K5Pb octahedra, edges with four equivalent O(1)K4Pb2 octahedra, and an edgeedge with one O(4)K3Pb2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 11-16°. In the fourth O site, O(4) is bonded to one K(1), one K(3), one K(4), and two equivalent Pb(2) atoms to form distorted OK3Pb2 trigonal bipyramids that share a cornercorner with one O(3)K5Pb octahedra, corners with three equivalent O(1)K4Pb2 octahedra, an edgeedge with one O(3)K5Pb octahedra, edges with three equivalent O(2)K5Pb octahedra, and an edgeedge with one O(4)K3Pb2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-78°.

[CIF] data_K2PbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.327 _cell_length_b 7.511 _cell_length_c 9.976 _cell_angle_alpha 84.719 _cell_angle_beta 69.925 _cell_angle_gamma 61.170 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2PbO2 _chemical_formula_sum 'K8 Pb4 O8' _cell_volume 449.953 _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 0.235 0.273 0.494 1.0 K K1 1 0.078 0.928 0.174 1.0 K K2 1 0.933 0.548 0.832 1.0 K K3 1 0.922 0.072 0.826 1.0 K K4 1 0.604 0.431 0.138 1.0 K K5 1 0.067 0.452 0.168 1.0 K K6 1 0.396 0.569 0.862 1.0 K K7 1 0.765 0.727 0.506 1.0 Pb Pb8 1 0.600 0.939 0.134 1.0 Pb Pb9 1 0.298 0.718 0.475 1.0 Pb Pb10 1 0.702 0.282 0.525 1.0 Pb Pb11 1 0.400 0.061 0.866 1.0 O O12 1 0.499 0.798 0.006 1.0 O O13 1 0.810 0.400 0.651 1.0 O O14 1 0.943 0.782 0.015 1.0 O O15 1 0.501 0.202 0.994 1.0 O O16 1 0.057 0.218 0.985 1.0 O O17 1 0.190 0.600 0.349 1.0 O O18 1 0.664 0.519 0.369 1.0 O O19 1 0.336 0.481 0.631 1.0 [/CIF]

CeMg

P-6m2

hexagonal

CeMg crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Ce(2) atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent Ce(1)Ce12 cuboctahedra, corners with twelve equivalent Mg(1)Ce3Mg9 cuboctahedra, edges with six equivalent Mg(1)Ce3Mg9 cuboctahedra, edges with six equivalent Mg(2)Mg12 cuboctahedra, edges with six equivalent Ce(2)Ce9Mg3 cuboctahedra, a faceface with one Ce(1)Ce12 cuboctahedra, faces with six equivalent Mg(2)Mg12 cuboctahedra, faces with six equivalent Ce(2)Ce9Mg3 cuboctahedra, and faces with seven equivalent Mg(1)Ce3Mg9 cuboctahedra. In the second Mg site, Mg(2) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with twelve equivalent Ce(2)Ce9Mg3 cuboctahedra, edges with six equivalent Mg(2)Mg12 cuboctahedra, edges with twelve equivalent Mg(1)Ce3Mg9 cuboctahedra, faces with two equivalent Ce(2)Ce9Mg3 cuboctahedra, faces with six equivalent Mg(2)Mg12 cuboctahedra, and faces with twelve equivalent Mg(1)Ce3Mg9 cuboctahedra. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to six equivalent Ce(1) and six equivalent Ce(2) atoms to form CeCe12 cuboctahedra that share corners with six equivalent Ce(1)Ce12 cuboctahedra, corners with twelve equivalent Mg(1)Ce3Mg9 cuboctahedra, edges with six equivalent Ce(1)Ce12 cuboctahedra, edges with twelve equivalent Ce(2)Ce9Mg3 cuboctahedra, faces with two equivalent Mg(1)Ce3Mg9 cuboctahedra, faces with six equivalent Ce(1)Ce12 cuboctahedra, and faces with twelve equivalent Ce(2)Ce9Mg3 cuboctahedra. In the second Ce site, Ce(2) is bonded to three equivalent Mg(1), three equivalent Ce(1), and six equivalent Ce(2) atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with twelve equivalent Ce(2)Ce9Mg3 cuboctahedra, edges with six equivalent Mg(1)Ce3Mg9 cuboctahedra, edges with six equivalent Ce(1)Ce12 cuboctahedra, edges with six equivalent Ce(2)Ce9Mg3 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, faces with six equivalent Mg(1)Ce3Mg9 cuboctahedra, faces with six equivalent Ce(1)Ce12 cuboctahedra, and faces with seven equivalent Ce(2)Ce9Mg3 cuboctahedra.

CeMg crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Ce(2) atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent Ce(1)Ce12 cuboctahedra, corners with twelve equivalent Mg(1)Ce3Mg9 cuboctahedra, edges with six equivalent Mg(1)Ce3Mg9 cuboctahedra, edges with six equivalent Mg(2)Mg12 cuboctahedra, edges with six equivalent Ce(2)Ce9Mg3 cuboctahedra, a faceface with one Ce(1)Ce12 cuboctahedra, faces with six equivalent Mg(2)Mg12 cuboctahedra, faces with six equivalent Ce(2)Ce9Mg3 cuboctahedra, and faces with seven equivalent Mg(1)Ce3Mg9 cuboctahedra. All Mg(1)-Mg(2) bond lengths are 3.17 Å. All Mg(1)-Mg(1) bond lengths are 3.12 Å. All Mg(1)-Ce(2) bond lengths are 3.45 Å. In the second Mg site, Mg(2) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with twelve equivalent Ce(2)Ce9Mg3 cuboctahedra, edges with six equivalent Mg(2)Mg12 cuboctahedra, edges with twelve equivalent Mg(1)Ce3Mg9 cuboctahedra, faces with two equivalent Ce(2)Ce9Mg3 cuboctahedra, faces with six equivalent Mg(2)Mg12 cuboctahedra, and faces with twelve equivalent Mg(1)Ce3Mg9 cuboctahedra. All Mg(2)-Mg(2) bond lengths are 3.12 Å. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to six equivalent Ce(1) and six equivalent Ce(2) atoms to form CeCe12 cuboctahedra that share corners with six equivalent Ce(1)Ce12 cuboctahedra, corners with twelve equivalent Mg(1)Ce3Mg9 cuboctahedra, edges with six equivalent Ce(1)Ce12 cuboctahedra, edges with twelve equivalent Ce(2)Ce9Mg3 cuboctahedra, faces with two equivalent Mg(1)Ce3Mg9 cuboctahedra, faces with six equivalent Ce(1)Ce12 cuboctahedra, and faces with twelve equivalent Ce(2)Ce9Mg3 cuboctahedra. All Ce(1)-Ce(1) bond lengths are 3.12 Å. All Ce(1)-Ce(2) bond lengths are 3.58 Å. In the second Ce site, Ce(2) is bonded to three equivalent Mg(1), three equivalent Ce(1), and six equivalent Ce(2) atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with twelve equivalent Ce(2)Ce9Mg3 cuboctahedra, edges with six equivalent Mg(1)Ce3Mg9 cuboctahedra, edges with six equivalent Ce(1)Ce12 cuboctahedra, edges with six equivalent Ce(2)Ce9Mg3 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, faces with six equivalent Mg(1)Ce3Mg9 cuboctahedra, faces with six equivalent Ce(1)Ce12 cuboctahedra, and faces with seven equivalent Ce(2)Ce9Mg3 cuboctahedra. All Ce(2)-Ce(2) bond lengths are 3.12 Å.

[CIF] data_CeMg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.116 _cell_length_b 3.116 _cell_length_c 17.317 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMg _chemical_formula_sum 'Ce3 Mg3' _cell_volume 145.604 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.667 0.333 0.000 1.0 Ce Ce1 1 1.000 0.000 0.821 1.0 Ce Ce2 1 1.000 0.000 0.179 1.0 Mg Mg3 1 0.667 0.333 0.651 1.0 Mg Mg4 1 0.000 1.000 0.500 1.0 Mg Mg5 1 0.667 0.333 0.349 1.0 [/CIF]

PrPt2In2

P2_1/m

monoclinic

PrPt2In2 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 7-coordinate geometry to two equivalent Pt(2), two equivalent Pt(3), and three equivalent Pt(4) atoms. In the second Pr site, Pr(2) is bonded in a 14-coordinate geometry to one Pt(2), two equivalent Pt(1), two equivalent Pt(3), one In(3), two equivalent In(2), three equivalent In(1), and three equivalent In(4) atoms. There are four inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 10-coordinate geometry to two equivalent Pr(2), one Pt(2), one Pt(4), one In(4), two equivalent In(3), and three equivalent In(1) atoms. In the second Pt site, Pt(2) is bonded in a 8-coordinate geometry to one Pr(2), two equivalent Pr(1), one Pt(1), two equivalent In(1), and three equivalent In(2) atoms. In the third Pt site, Pt(3) is bonded in a 9-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), one In(2), one In(3), and three equivalent In(4) atoms. In the fourth Pt site, Pt(4) is bonded in a 6-coordinate geometry to three equivalent Pr(1), one Pt(1), and three equivalent In(3) atoms. There are four inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to three equivalent Pr(2), two equivalent Pt(2), and three equivalent Pt(1) atoms. In the second In site, In(2) is bonded in a 4-coordinate geometry to two equivalent Pr(2), one Pt(3), and three equivalent Pt(2) atoms. In the third In site, In(3) is bonded in a 6-coordinate geometry to one Pr(2), one Pt(3), two equivalent Pt(1), and three equivalent Pt(4) atoms. In the fourth In site, In(4) is bonded in a 4-coordinate geometry to three equivalent Pr(2), one Pt(1), and three equivalent Pt(3) atoms.

PrPt2In2 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 7-coordinate geometry to two equivalent Pt(2), two equivalent Pt(3), and three equivalent Pt(4) atoms. Both Pr(1)-Pt(2) bond lengths are 3.17 Å. Both Pr(1)-Pt(3) bond lengths are 3.23 Å. There are two shorter (3.02 Å) and one longer (3.09 Å) Pr(1)-Pt(4) bond length. In the second Pr site, Pr(2) is bonded in a 14-coordinate geometry to one Pt(2), two equivalent Pt(1), two equivalent Pt(3), one In(3), two equivalent In(2), three equivalent In(1), and three equivalent In(4) atoms. The Pr(2)-Pt(2) bond length is 2.91 Å. Both Pr(2)-Pt(1) bond lengths are 3.24 Å. Both Pr(2)-Pt(3) bond lengths are 3.27 Å. The Pr(2)-In(3) bond length is 3.40 Å. Both Pr(2)-In(2) bond lengths are 3.45 Å. There are two shorter (3.39 Å) and one longer (3.55 Å) Pr(2)-In(1) bond length. There are two shorter (3.31 Å) and one longer (3.38 Å) Pr(2)-In(4) bond length. There are four inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 10-coordinate geometry to two equivalent Pr(2), one Pt(2), one Pt(4), one In(4), two equivalent In(3), and three equivalent In(1) atoms. The Pt(1)-Pt(2) bond length is 3.04 Å. The Pt(1)-Pt(4) bond length is 2.83 Å. The Pt(1)-In(4) bond length is 2.81 Å. Both Pt(1)-In(3) bond lengths are 2.94 Å. There are two shorter (2.79 Å) and one longer (2.84 Å) Pt(1)-In(1) bond length. In the second Pt site, Pt(2) is bonded in a 8-coordinate geometry to one Pr(2), two equivalent Pr(1), one Pt(1), two equivalent In(1), and three equivalent In(2) atoms. Both Pt(2)-In(1) bond lengths are 2.96 Å. There is one shorter (2.85 Å) and two longer (2.89 Å) Pt(2)-In(2) bond lengths. In the third Pt site, Pt(3) is bonded in a 9-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), one In(2), one In(3), and three equivalent In(4) atoms. The Pt(3)-In(2) bond length is 2.73 Å. The Pt(3)-In(3) bond length is 2.79 Å. There are two shorter (2.75 Å) and one longer (2.77 Å) Pt(3)-In(4) bond length. In the fourth Pt site, Pt(4) is bonded in a 6-coordinate geometry to three equivalent Pr(1), one Pt(1), and three equivalent In(3) atoms. There are two shorter (2.75 Å) and one longer (2.82 Å) Pt(4)-In(3) bond length. There are four inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to three equivalent Pr(2), two equivalent Pt(2), and three equivalent Pt(1) atoms. In the second In site, In(2) is bonded in a 4-coordinate geometry to two equivalent Pr(2), one Pt(3), and three equivalent Pt(2) atoms. In the third In site, In(3) is bonded in a 6-coordinate geometry to one Pr(2), one Pt(3), two equivalent Pt(1), and three equivalent Pt(4) atoms. In the fourth In site, In(4) is bonded in a 4-coordinate geometry to three equivalent Pr(2), one Pt(1), and three equivalent Pt(3) atoms.

[CIF] data_Pr(InPt)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.511 _cell_length_b 10.303 _cell_length_c 10.290 _cell_angle_alpha 62.820 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(InPt)2 _chemical_formula_sum 'Pr4 In8 Pt8' _cell_volume 425.387 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.250 0.952 0.790 1.0 Pr Pr1 1 0.750 0.048 0.210 1.0 Pr Pr2 1 0.250 0.596 0.711 1.0 Pr Pr3 1 0.750 0.404 0.289 1.0 In In4 1 0.250 0.353 0.554 1.0 In In5 1 0.750 0.647 0.446 1.0 In In6 1 0.250 0.119 0.423 1.0 In In7 1 0.750 0.881 0.577 1.0 In In8 1 0.250 0.226 0.898 1.0 In In9 1 0.750 0.774 0.102 1.0 In In10 1 0.250 0.595 0.040 1.0 In In11 1 0.750 0.405 0.960 1.0 Pt Pt12 1 0.250 0.626 0.297 1.0 Pt Pt13 1 0.750 0.374 0.703 1.0 Pt Pt14 1 0.250 0.844 0.420 1.0 Pt Pt15 1 0.750 0.156 0.580 1.0 Pt Pt16 1 0.250 0.297 0.129 1.0 Pt Pt17 1 0.750 0.703 0.871 1.0 Pt Pt18 1 0.250 0.928 0.101 1.0 Pt Pt19 1 0.750 0.072 0.899 1.0 [/CIF]

Ti(NbSe2)2

C2/m

monoclinic

Ti(NbSe2)2 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form edge-sharing TiSe6 octahedra. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Ti(1) and three equivalent Nb(1) atoms. In the second Se site, Se(1) is bonded in a 4-coordinate geometry to one Ti(1) and three equivalent Nb(1) atoms.

Ti(NbSe2)2 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form edge-sharing TiSe6 octahedra. Both Ti(1)-Se(1) bond lengths are 2.58 Å. All Ti(1)-Se(2) bond lengths are 2.65 Å. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Nb(1)-Se(1) bond length. There are two shorter (2.76 Å) and one longer (2.87 Å) Nb(1)-Se(2) bond length. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Ti(1) and three equivalent Nb(1) atoms. In the second Se site, Se(1) is bonded in a 4-coordinate geometry to one Ti(1) and three equivalent Nb(1) atoms.

[CIF] data_Ti(NbSe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.506 _cell_length_b 6.391 _cell_length_c 7.203 _cell_angle_alpha 114.448 _cell_angle_beta 104.086 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti(NbSe2)2 _chemical_formula_sum 'Ti1 Nb2 Se4' _cell_volume 141.571 _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 0.000 0.000 0.000 1.0 Nb Nb1 1 0.743 0.677 0.487 1.0 Nb Nb2 1 0.257 0.323 0.513 1.0 Se Se3 1 0.102 0.446 0.203 1.0 Se Se4 1 0.898 0.554 0.797 1.0 Se Se5 1 0.363 0.025 0.726 1.0 Se Se6 1 0.637 0.975 0.274 1.0 [/CIF]

Tb2EuS4

I-42d

tetragonal

Tb2EuS4 crystallizes in the tetragonal I-42d space group. Tb(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Eu(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. S(1) is bonded to four equivalent Tb(1) and two equivalent Eu(1) atoms to form a mixture of distorted corner, face, and edge-sharing STb4Eu2 octahedra. The corner-sharing octahedral tilt angles range from 17-50°.

Tb2EuS4 crystallizes in the tetragonal I-42d space group. Tb(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. There are a spread of Tb(1)-S(1) bond distances ranging from 2.75-3.07 Å. Eu(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. There are four shorter (2.87 Å) and four longer (3.08 Å) Eu(1)-S(1) bond lengths. S(1) is bonded to four equivalent Tb(1) and two equivalent Eu(1) atoms to form a mixture of distorted corner, face, and edge-sharing STb4Eu2 octahedra. The corner-sharing octahedral tilt angles range from 17-50°.

[CIF] data_Tb2EuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.330 _cell_length_b 7.330 _cell_length_c 7.330 _cell_angle_alpha 109.278 _cell_angle_beta 109.278 _cell_angle_gamma 109.859 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2EuS4 _chemical_formula_sum 'Tb4 Eu2 S8' _cell_volume 303.132 _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 Tb Tb0 1 0.500 0.875 0.125 1.0 Tb Tb1 1 0.125 0.250 0.625 1.0 Tb Tb2 1 0.750 0.375 0.875 1.0 Tb Tb3 1 0.625 0.500 0.375 1.0 Eu Eu4 1 0.250 0.750 0.500 1.0 Eu Eu5 1 0.000 0.000 1.000 1.0 S S6 1 0.011 0.613 0.748 1.0 S S7 1 0.514 0.616 0.752 1.0 S S8 1 0.239 0.486 0.102 1.0 S S9 1 0.387 0.134 0.398 1.0 S S10 1 0.863 0.761 0.248 1.0 S S11 1 0.384 0.137 0.898 1.0 S S12 1 0.736 0.989 0.602 1.0 S S13 1 0.866 0.264 0.252 1.0 [/CIF]

CoMnO3

P-1

triclinic

CoMnO3 crystallizes in the triclinic P-1 space group. Mn(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form edge-sharing MnO6 octahedra. Co(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(3), and three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Co(1) atom. In the second O site, O(2) is bonded to one Mn(1) and three equivalent Co(1) atoms to form a mixture of corner and edge-sharing OMnCo3 trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Mn(1) and two equivalent Co(1) atoms.

CoMnO3 crystallizes in the triclinic P-1 space group. Mn(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form edge-sharing MnO6 octahedra. The Mn(1)-O(2) bond length is 1.92 Å. There is one shorter (1.92 Å) and one longer (1.93 Å) Mn(1)-O(1) bond length. There are a spread of Mn(1)-O(3) bond distances ranging from 2.00-2.11 Å. Co(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(3), and three equivalent O(2) atoms. The Co(1)-O(1) bond length is 1.92 Å. There is one shorter (2.22 Å) and one longer (2.41 Å) Co(1)-O(3) bond length. There are a spread of Co(1)-O(2) bond distances ranging from 1.97-2.07 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Co(1) atom. In the second O site, O(2) is bonded to one Mn(1) and three equivalent Co(1) atoms to form a mixture of corner and edge-sharing OMnCo3 trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Mn(1) and two equivalent Co(1) atoms.

[CIF] data_MnCoO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.756 _cell_length_b 7.276 _cell_length_c 7.397 _cell_angle_alpha 134.736 _cell_angle_beta 152.566 _cell_angle_gamma 22.510 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCoO3 _chemical_formula_sum 'Mn2 Co2 O6' _cell_volume 105.470 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.668 0.813 0.970 1.0 Mn Mn1 1 0.332 0.187 0.030 1.0 Co Co2 1 0.288 0.766 0.999 1.0 Co Co3 1 0.712 0.234 0.001 1.0 O O4 1 0.757 0.960 0.683 1.0 O O5 1 0.388 0.387 0.703 1.0 O O6 1 0.090 0.624 0.670 1.0 O O7 1 0.243 0.040 0.317 1.0 O O8 1 0.612 0.613 0.297 1.0 O O9 1 0.910 0.376 0.330 1.0 [/CIF]

Tb3WBO9

P6_3

hexagonal

Tb3WBO9 crystallizes in the hexagonal P6_3 space group. Tb(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. W(1) is bonded in a distorted octahedral geometry to three equivalent O(1) and three equivalent O(3) atoms. B(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Tb(1) and one W(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Tb(1) and one B(1) atom. In the third O site, O(3) is bonded to three equivalent Tb(1) and one W(1) atom to form a mixture of distorted edge and corner-sharing OTb3W tetrahedra.

Tb3WBO9 crystallizes in the hexagonal P6_3 space group. Tb(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There is one shorter (2.26 Å) and one longer (2.31 Å) Tb(1)-O(1) bond length. There are a spread of Tb(1)-O(2) bond distances ranging from 2.32-2.69 Å. There are a spread of Tb(1)-O(3) bond distances ranging from 2.37-2.60 Å. W(1) is bonded in a distorted octahedral geometry to three equivalent O(1) and three equivalent O(3) atoms. All W(1)-O(1) bond lengths are 1.91 Å. All W(1)-O(3) bond lengths are 2.00 Å. B(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All B(1)-O(2) bond lengths are 1.38 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Tb(1) and one W(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Tb(1) and one B(1) atom. In the third O site, O(3) is bonded to three equivalent Tb(1) and one W(1) atom to form a mixture of distorted edge and corner-sharing OTb3W tetrahedra.

[CIF] data_Tb3BWO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.598 _cell_length_b 8.598 _cell_length_c 5.424 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb3BWO9 _chemical_formula_sum 'Tb6 B2 W2 O18' _cell_volume 347.262 _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 Tb Tb0 1 0.079 0.723 0.701 1.0 Tb Tb1 1 0.644 0.921 0.701 1.0 Tb Tb2 1 0.921 0.277 0.201 1.0 Tb Tb3 1 0.277 0.356 0.701 1.0 Tb Tb4 1 0.723 0.644 0.201 1.0 Tb Tb5 1 0.356 0.079 0.201 1.0 B B6 1 0.000 0.000 0.872 1.0 B B7 1 0.000 0.000 0.372 1.0 W W8 1 0.667 0.333 0.744 1.0 W W9 1 0.333 0.667 0.244 1.0 O O10 1 0.260 0.798 0.035 1.0 O O11 1 0.740 0.202 0.535 1.0 O O12 1 0.124 0.181 0.363 1.0 O O13 1 0.517 0.387 0.974 1.0 O O14 1 0.056 0.876 0.363 1.0 O O15 1 0.869 0.483 0.974 1.0 O O16 1 0.819 0.944 0.363 1.0 O O17 1 0.131 0.517 0.474 1.0 O O18 1 0.798 0.538 0.535 1.0 O O19 1 0.181 0.056 0.863 1.0 O O20 1 0.944 0.124 0.863 1.0 O O21 1 0.876 0.819 0.863 1.0 O O22 1 0.483 0.613 0.474 1.0 O O23 1 0.202 0.462 0.035 1.0 O O24 1 0.462 0.260 0.535 1.0 O O25 1 0.613 0.131 0.974 1.0 O O26 1 0.538 0.740 0.035 1.0 O O27 1 0.387 0.869 0.474 1.0 [/CIF]