cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741269
title: Materials Data on V3Pb5F19 by Materials Project

description: V3Pb5F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.95–2.00 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–F bond distances ranging from 1.93–1.97 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–3.24 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.45–3.00 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one V3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one V3+ and three Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one V3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one V3+ and three equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one V3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1741270
title: Materials Data on Ta2H4O7 by Materials Project

description: H4OTa2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.83–2.12 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms.
DOI: 10.17188/1741271
title: Materials Data on In by Materials Project

description: In is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded to twelve In atoms to form a mixture of edge, face, and corner-sharing InIn12 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.42 Å) In–In bond lengths. In the second In site, In is bonded to twelve In atoms to form a mixture of edge, face, and corner-sharing InIn12 cuboctahedra. All In–In bond lengths are 3.42 Å.
DOI: 10.17188/1741272
title: Materials Data on CsNd(WO4)2 by Materials Project

description: CsNd(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.54 Å. Nd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.87 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of W–O bond distances ranging from 1.84–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent Nd3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Nd3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Nd3+, and one W6+ atom.
DOI: 10.17188/1741273
title: Materials Data on Mn3NbFe2(PO4)6 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: 10.17188/1741274
title: Materials Data on Cr2Te4O11 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: 10.17188/1741276
title: Materials Data on BaNiIO6 by Materials Project

description: BaNiO6I is beta Vanadium nitride-derived structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. Ba is bonded to six equivalent O atoms to form BaO6 octahedra that share corners with six equivalent NiO6 octahedra and corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. All Ba–O bond lengths are 2.71 Å. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with three equivalent IO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ni–O bond lengths are 1.97 Å. O is bonded in a distorted trigonal planar geometry to one Ba, one Ni, and one I atom. The O–I bond length is 1.91 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with three equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 52°.
DOI: 10.17188/1741277
title: Materials Data on LiMnPO4 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: 10.17188/1741278
title: Materials Data on Tm11Ge10 by Materials Project

description: Tm11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded to seven Ge atoms to form a mixture of distorted corner, edge, and face-sharing TmGe7 pentagonal bipyramids. There are a spread of Tm–Ge bond distances ranging from 2.85–3.29 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.76–3.40 Å. In the third Tm site, Tm is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Tm–Ge bond distances ranging from 3.19–3.64 Å. In the fourth Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.87–3.05 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Tm atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Tm atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Tm atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Tm and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1741279
title: Materials Data on Eu3TaO7 by Materials Project

description: Eu3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one EuO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Eu–O bond distances ranging from 2.27–2.64 Å. In the second Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.79 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent EuO7 pentagonal bipyramids, and edges with four equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are two shorter (1.98 Å) and four longer (2.02 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Ta5+ atom.
DOI: 10.17188/1741280
title: Materials Data on Ba2PrPbO6 by Materials Project

description: Ba2PrPbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.19 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are four shorter (2.34 Å) and two longer (2.36 Å) Pr–O bond lengths. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are four shorter (2.19 Å) and two longer (2.21 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pr4+, and one Pb4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr4+, and one Pb4+ atom.
DOI: 10.17188/1741281
title: Materials Data on LiFe4(BO3)4 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: 10.17188/1741284
title: Materials Data on ScGe2Os by Materials Project

description: ScOsGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Os and eight Ge atoms. There are a spread of Sc–Os bond distances ranging from 3.08–3.17 Å. There are a spread of Sc–Ge bond distances ranging from 2.71–3.02 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Os and seven Ge atoms. There are a spread of Sc–Os bond distances ranging from 3.14–3.27 Å. There are a spread of Sc–Ge bond distances ranging from 2.84–2.98 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to five Sc, one Os, and six Ge atoms. The Os–Os bond length is 2.86 Å. There are a spread of Os–Ge bond distances ranging from 2.45–2.72 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four Sc, two equivalent Os, and six Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.54–2.63 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Os atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Os, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Os atoms.
DOI: 10.17188/1741285
title: Materials Data on Si2AgN3 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: 10.17188/1741286
title: Materials Data on Ag2Se 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: 10.17188/1741287
title: Materials Data on Rb2TlSbCl6 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: 10.17188/1741288
title: Materials Data on BeNbCo2 by Materials Project

description: BeNbCo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeNbCo2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Co atoms. Both Be–Co bond lengths are 2.27 Å. Nb is bonded in a linear geometry to two equivalent Co atoms. Both Nb–Co bond lengths are 2.05 Å. Co is bonded in a linear geometry to one Be and one Nb atom.
DOI: 10.17188/1741289
title: Materials Data on K2RbSbF6 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: 10.17188/1741290
title: Materials Data on Mg3Al by Materials Project

description: AlMg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.00 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Mg–Al bond lengths are 3.00 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1741291
title: Materials Data on CaSiP2 by Materials Project

description: CaSiP2 crystallizes in the tetragonal P4_12_12 space group. The structure is two-dimensional and consists of sixteen calcium molecules and four SiP2 sheets oriented in the (0, 0, 1) direction. In each SiP2 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.28 Å. In the second Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.27 Å) Si–P bond lengths. There are five inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the second P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the third P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the fourth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fifth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms.
DOI: 10.17188/1741292
title: Materials Data on Ta2O3 by Materials Project

description: Ta2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ta–O bond distances ranging from 2.08–2.27 Å. In the second Ta3+ site, Ta3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ta–O bond distances ranging from 2.04–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ta3+ atoms. In the second O2- site, O2- is bonded in a distorted pentagonal planar geometry to five Ta3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta3+ atoms.
DOI: 10.17188/1741293
title: Materials Data on CeI4O13 by Materials Project

description: CeO13I4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.46 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ce and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a linear geometry to one Ce and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.44 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.85 Å) and one longer (2.59 Å) O–I bond lengths. In the seventh O site, O is bonded in a linear geometry to one Ce and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ce and one I atom. The O–I bond length is 1.89 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.59 Å) O–I bond lengths. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ce and one I atom. The O–I bond length is 1.84 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ce and one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two I atoms. There are one shorter (1.81 Å) and one longer (2.56 Å) O–I bond lengths. In the thirteenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. There are four inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 6-coordinate geometry to five O atoms. In the fourth I site, I is bonded in a distorted square pyramidal geometry to five O atoms.
DOI: 10.17188/1741294
title: Materials Data on K(SiO2)2 by Materials Project

description: K(SiO2)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a trigonal planar geometry to three equivalent O atoms. All K–O bond lengths are 3.18 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a linear geometry to three equivalent K and two equivalent Si atoms.
DOI: 10.17188/1741295
title: Materials Data on CS5 by Materials Project

description: CS5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four methane molecules, four octasulfur molecules, and four CS2 clusters. In each CS2 cluster, C4+ is bonded in a linear geometry to two S+0.80- atoms. Both C–S bond lengths are 1.56 Å. There are two inequivalent S+0.80- sites. In the first S+0.80- site, S+0.80- is bonded in a single-bond geometry to one C4+ atom. In the second S+0.80- site, S+0.80- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1741297
title: Materials Data on PbWO2 by Materials Project

description: WPbO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. W2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All W–O bond lengths are 2.19 Å. Pb2+ is bonded to six equivalent O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.57 Å) and four longer (2.63 Å) Pb–O bond lengths. O2- is bonded in a 5-coordinate geometry to two equivalent W2+ and three equivalent Pb2+ atoms.
DOI: 10.17188/1741298
title: Materials Data on Mn2CoNiSb2 by Materials Project

description: Mn2CoNiSb2 is Fluorite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent NiSb4 tetrahedra, corners with twelve MnSb4 tetrahedra, edges with three equivalent CoSb4 tetrahedra, and edges with three equivalent NiSb4 tetrahedra. There are one shorter (2.59 Å) and three longer (2.61 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent CoSb4 tetrahedra, corners with twelve MnSb4 tetrahedra, edges with three equivalent CoSb4 tetrahedra, and edges with three equivalent NiSb4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.64 Å) Mn–Sb bond lengths. Co1+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with six equivalent CoSb4 tetrahedra, corners with six equivalent NiSb4 tetrahedra, and edges with six MnSb4 tetrahedra. All Co–Sb bond lengths are 2.61 Å. Ni1+ is bonded to four Sb3- atoms to form NiSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with six equivalent CoSb4 tetrahedra, corners with six equivalent NiSb4 tetrahedra, and edges with six MnSb4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Mn2+, one Co1+, and three equivalent Ni1+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Mn2+, three equivalent Co1+, and one Ni1+ atom.