cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692856
title: Materials Data on CsPSe6 by Materials Project

description: CsPSe6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.95–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are two shorter (2.18 Å) and two longer (2.29 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are two shorter (2.17 Å) and two longer (2.31 Å) P–Se bond lengths. There are twelve inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.40 Å. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.40 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to one Cs1+ and four Se1- atoms. There are a spread of Se–Se bond distances ranging from 2.40–3.52 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to one Cs1+ and four Se1- atoms. There are a spread of Se–Se bond distances ranging from 2.40–3.53 Å. In the fifth Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. In the sixth Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. In the seventh Se1- site, Se1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one P5+, and two Se1- atoms. In the eighth Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one P5+, and two Se1- atoms. In the ninth Se1- site, Se1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Se1- atoms. There are one shorter (3.35 Å) and one longer (3.36 Å) Se–Se bond lengths. In the tenth Se1- site, Se1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Se1- atoms. There are one shorter (3.35 Å) and one longer (3.36 Å) Se–Se bond lengths. In the eleventh Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one P5+, and two Se1- atoms. In the twelfth Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one P5+, and two Se1- atoms.
DOI: 10.17188/1692857
title: Materials Data on RbInCl3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692858
title: Materials Data on La3ScO6 by Materials Project

description: La3ScO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.78 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one ScO4 tetrahedra, edges with two equivalent LaO7 pentagonal bipyramids, and an edgeedge with one ScO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.45–2.60 Å. Sc3+ is bonded to four O2- atoms to form ScO4 tetrahedra that share a cornercorner with one LaO7 pentagonal bipyramid and an edgeedge with one LaO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 1.98–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Sc3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Sc3+ atom. In the fourth O2- site, O2- is bonded to three La3+ and one Sc3+ atom to form distorted corner-sharing OLa3Sc tetrahedra.
DOI: 10.17188/1692859
title: Materials Data on CeTl(PS3)2 by Materials Project

description: CeTl(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.99–3.26 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.28–3.70 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.01 Å) and two longer (2.03 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ce3+, one Tl1+, and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, two equivalent Tl1+, and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two equivalent Tl1+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Ce3+, two equivalent Tl1+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Tl1+, and one P4+ atom.
DOI: 10.17188/1692860
title: Materials Data on VSnRu2 by Materials Project

description: Ru2VSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All V–Ru bond lengths are 2.71 Å. Ru is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sn atoms. All Ru–Sn bond lengths are 2.71 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1692861
title: Materials Data on Ba2DyGaSe5 by Materials Project

description: Ba2DyGaSe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.65 Å. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share edges with two equivalent DySe6 octahedra and edges with two equivalent GaSe4 tetrahedra. There are a spread of Dy–Se bond distances ranging from 2.82–3.06 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent DySe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Dy3+, and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Dy3+, and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Dy3+, and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Dy3+ atoms. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Ga3+ atom to form distorted edge-sharing SeBa4Ga square pyramids.
DOI: 10.17188/1692863
title: Materials Data on MgAl2 by Materials Project

description: MgAl2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Al atoms to form MgMg6Al6 cuboctahedra that share corners with six equivalent MgMg6Al6 cuboctahedra, corners with six equivalent AlMg3Al9 cuboctahedra, edges with six equivalent MgMg6Al6 cuboctahedra, edges with eighteen equivalent AlMg3Al9 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve equivalent AlMg3Al9 cuboctahedra. All Mg–Mg bond lengths are 3.03 Å. All Mg–Al bond lengths are 3.00 Å. Al is bonded to three equivalent Mg and nine equivalent Al atoms to form distorted AlMg3Al9 cuboctahedra that share corners with three equivalent MgMg6Al6 cuboctahedra, corners with nine equivalent AlMg3Al9 cuboctahedra, edges with nine equivalent MgMg6Al6 cuboctahedra, edges with fifteen equivalent AlMg3Al9 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve equivalent AlMg3Al9 cuboctahedra. There are three shorter (2.78 Å) and six longer (3.03 Å) Al–Al bond lengths.
DOI: 10.17188/1692864
title: Materials Data on Nb7(B4Ru3)2 by Materials Project

description: Nb7(Ru3B4)2 crystallizes in the hexagonal P6/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve equivalent B atoms to form face-sharing NbB12 cuboctahedra. All Nb–B bond lengths are 2.44 Å. In the second Nb site, Nb is bonded in a 11-coordinate geometry to six equivalent Ru and five B atoms. There are four shorter (2.78 Å) and two longer (2.88 Å) Nb–Ru bond lengths. There are four shorter (2.38 Å) and one longer (2.71 Å) Nb–B bond lengths. Ru is bonded in a 2-coordinate geometry to six equivalent Nb and three B atoms. There are two shorter (2.24 Å) and one longer (2.54 Å) Ru–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three equivalent Nb and six equivalent Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Nb, one Ru, and two equivalent B atoms. Both B–B bond lengths are 1.87 Å.
DOI: 10.17188/1692865
title: Materials Data on LiV3O5F by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692866
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Krennerite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 trigonal bipyramids that share edges with two equivalent MgSi6 octahedra and edges with two equivalent MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.46–2.81 Å. In the second Mg site, Mg is bonded to six Si atoms to form MgSi6 octahedra that share edges with two equivalent MgSi6 octahedra and edges with two equivalent MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.50–2.81 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.45–3.01 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.41–3.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg and two equivalent Si atoms. There are one shorter (2.50 Å) and one longer (2.86 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 3-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.90 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 1.93–2.41 Å. In the fourth Si site, Si is bonded in a 5-coordinate geometry to three Mg and two equivalent Si atoms. There are one shorter (2.25 Å) and one longer (2.67 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 4-coordinate geometry to four Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 3-coordinate geometry to three Mg and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. In the eighth Si site, Si is bonded in a 2-coordinate geometry to three Mg and two equivalent Si atoms.
DOI: 10.17188/1692867
title: Materials Data on Y2(Al3Pd)3 by Materials Project

description: Y2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.46 Å) and four longer (3.49 Å) Y–Pd bond lengths. There are a spread of Y–Al bond distances ranging from 3.07–3.21 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.67 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.57–2.66 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three Pd, and one Al atom. The Al–Al bond length is 2.86 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Pd, and two equivalent Al atoms.
DOI: 10.17188/1692868
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ca2Mg sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.46 Å) and two longer (3.52 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded to two equivalent Mg atoms to form distorted corner-sharing CaMg2 cuboctahedra. Both Ca–Mg bond lengths are 3.56 Å. Mg is bonded in a distorted hexagonal planar geometry to six Ca atoms.
DOI: 10.17188/1692869
title: Materials Data on YbBi3 by Materials Project

description: YbBi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Bi atoms to form a mixture of corner and face-sharing YbBi12 cuboctahedra. All Yb–Bi bond lengths are 3.52 Å. Bi is bonded in a distorted square co-planar geometry to four equivalent Yb atoms.
DOI: 10.17188/1692870
title: Materials Data on NiB20H24(C4N)2 by Materials Project

description: Ni(BH)12(B2H3)4(C4N)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules, eight diborane molecules, two nickel molecules, and four C4N clusters. In each C4N cluster, there are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.49 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one C4- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.49 Å. In the third C4- site, C4- is bonded in a 1-coordinate geometry to one C4- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.48 Å. In the fourth C4- site, C4- is bonded in a 3-coordinate geometry to three C4- atoms. N3- is bonded in a 3-coordinate geometry to three C4- atoms.
DOI: 10.17188/1692871
title: Materials Data on Ca2TbMn3O9 by Materials Project

description: Ca2TbMn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.68 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.61 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.96 Å) and four longer (1.97 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.67+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.67+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.67+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Tb3+, and two Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Tb3+, and two equivalent Mn+3.67+ atoms.
DOI: 10.17188/1692872
title: Materials Data on Nd3Sc2(FeO4)3 by Materials Project

description: Nd3Sc2(FeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.56 Å) Nd–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent FeO4 tetrahedra. All Sc–O bond lengths are 2.12 Å. Fe3+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Fe–O bond lengths are 1.91 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one Sc3+, and one Fe3+ atom.
DOI: 10.17188/1692874
title: Materials Data on LaMg2 by Materials Project

description: Mg2La crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.55 Å. There are two shorter (3.48 Å) and one longer (3.65 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four equivalent La atoms. There are one shorter (3.10 Å) and two longer (3.43 Å) Mg–Mg bond lengths. There are two shorter (3.43 Å) and two longer (3.58 Å) Mg–La bond lengths. La is bonded to seven Mg and five equivalent La atoms to form a mixture of face, edge, and corner-sharing LaLa5Mg7 cuboctahedra. There are a spread of La–La bond distances ranging from 3.39–3.45 Å.
DOI: 10.17188/1692875
title: Materials Data on LiMnP2O7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692876
title: Materials Data on LuZr3 by Materials Project

description: LuZr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Zr atoms to form LuZr12 cuboctahedra that share corners with six equivalent LuZr12 cuboctahedra, corners with twelve equivalent ZrLu4Zr8 cuboctahedra, edges with eighteen equivalent ZrLu4Zr8 cuboctahedra, faces with eight equivalent LuZr12 cuboctahedra, and faces with twelve equivalent ZrLu4Zr8 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.30 Å) Lu–Zr bond lengths. Zr is bonded to four equivalent Lu and eight equivalent Zr atoms to form ZrLu4Zr8 cuboctahedra that share corners with four equivalent LuZr12 cuboctahedra, corners with fourteen equivalent ZrLu4Zr8 cuboctahedra, edges with six equivalent LuZr12 cuboctahedra, edges with twelve equivalent ZrLu4Zr8 cuboctahedra, faces with four equivalent LuZr12 cuboctahedra, and faces with sixteen equivalent ZrLu4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.22–3.36 Å.
DOI: 10.17188/1692877
title: Materials Data on La13Mn14O42 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692878
title: Materials Data on Zn3Fe8CoO16 by Materials Project

description: Fe8CoZn3O16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five equivalent ZnO4 tetrahedra, and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Co–O bond lengths are 2.01 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OFe3Co trigonal pyramids and edges with three equivalent OZnFe3 trigonal pyramids. The O–Zn bond length is 2.00 Å. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. The O–Zn bond length is 2.01 Å. In the third O2- site, O2- is bonded to three Fe3+ and one Co2+ atom to form distorted OFe3Co trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three OFe3Co trigonal pyramids. In the fourth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three OFe3Co trigonal pyramids.