cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709934
title: Materials Data on CaMg3 by Materials Project

description: Mg3Ca crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten Mg atoms to form CaCa2Mg10 cuboctahedra that share corners with four equivalent MgCa4Mg8 cuboctahedra, corners with fourteen equivalent CaCa2Mg10 cuboctahedra, edges with two equivalent CaCa2Mg10 cuboctahedra, edges with sixteen MgCa4Mg8 cuboctahedra, faces with two equivalent CaCa2Mg10 cuboctahedra, and faces with eighteen MgCa4Mg8 cuboctahedra. Both Ca–Ca bond lengths are 3.37 Å. There are a spread of Ca–Mg bond distances ranging from 3.34–3.41 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Ca and eight Mg atoms to form distorted MgCa4Mg8 cuboctahedra that share corners with four equivalent CaCa2Mg10 cuboctahedra, corners with fourteen equivalent MgCa4Mg8 cuboctahedra, edges with four equivalent CaCa2Mg10 cuboctahedra, edges with fourteen MgCa4Mg8 cuboctahedra, faces with six equivalent CaCa2Mg10 cuboctahedra, and faces with fourteen MgCa4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.33–3.41 Å. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form distorted MgCa3Mg9 cuboctahedra that share corners with eighteen equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa2Mg10 cuboctahedra, edges with twelve MgCa4Mg8 cuboctahedra, faces with six equivalent CaCa2Mg10 cuboctahedra, and faces with fourteen MgCa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.37 Å.
DOI: 10.17188/1709935
title: Materials Data on Ba2YMn3O8 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: 10.17188/1709936
title: Materials Data on Pd3N by Materials Project

description: Pd3N is Upper Bainite-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pd is bonded in a distorted bent 120 degrees geometry to two equivalent N atoms. Both Pd–N bond lengths are 2.09 Å. N is bonded to six equivalent Pd atoms to form corner-sharing NPd6 octahedra. The corner-sharing octahedral tilt angles are 48°.
DOI: 10.17188/1709937
title: Materials Data on Yb3Ho by Materials Project

description: Yb3Ho is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Ho atoms to form YbYb8Ho4 cuboctahedra that share corners with four equivalent HoYb12 cuboctahedra, corners with fourteen equivalent YbYb8Ho4 cuboctahedra, edges with six equivalent HoYb12 cuboctahedra, edges with twelve equivalent YbYb8Ho4 cuboctahedra, faces with four equivalent HoYb12 cuboctahedra, and faces with sixteen equivalent YbYb8Ho4 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.66–3.84 Å. There are two shorter (3.69 Å) and two longer (3.75 Å) Yb–Ho bond lengths. Ho is bonded to twelve equivalent Yb atoms to form HoYb12 cuboctahedra that share corners with six equivalent HoYb12 cuboctahedra, corners with twelve equivalent YbYb8Ho4 cuboctahedra, edges with eighteen equivalent YbYb8Ho4 cuboctahedra, faces with eight equivalent HoYb12 cuboctahedra, and faces with twelve equivalent YbYb8Ho4 cuboctahedra.
DOI: 10.17188/1709938
title: Materials Data on BaZn(SeO3)2 by Materials Project

description: BaZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BaZn(SeO3)2 ribbons oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.13 Å. Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.22 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.76–2.34 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Zn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and two Se4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Se4+ atom.
DOI: 10.17188/1709939
title: Materials Data on Nd(Ga4Fe)2 by Materials Project

description: NdFe2Ga8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.15–3.41 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.37–2.63 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Fe and nine Ga atoms. The Fe–Fe bond length is 2.76 Å. There are a spread of Fe–Ga bond distances ranging from 2.35–2.63 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–3.03 Å. In the second Ga site, Ga is bonded to two equivalent Nd, two equivalent Fe, and eight Ga atoms to form distorted face-sharing GaNd2Ga8Fe2 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Fe and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.98 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–3.11 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Fe, and six Ga atoms. There are one shorter (2.83 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.14 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to three Fe and eight Ga atoms. Both Ga–Ga bond lengths are 3.04 Å. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, two Fe, and eight Ga atoms. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Fe, and eight Ga atoms.
DOI: 10.17188/1709940
title: Materials Data on Cs2GdAuCl6 by Materials Project

description: Cs2GdAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent GdCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.68 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent GdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.78 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Gd3+, and one Au1+ atom.
DOI: 10.17188/1709941
title: Materials Data on La5B3O13 by Materials Project

description: La5B3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.30–2.65 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.77 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent La atoms. In the second O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three La and one B atom.
DOI: 10.17188/1709942
title: Materials Data on YPOs2C by Materials Project

description: YOs2CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.65 Å. Os2- is bonded in a distorted single-bond geometry to one C4- and three equivalent P5+ atoms. The Os–C bond length is 1.88 Å. There are one shorter (2.42 Å) and two longer (2.48 Å) Os–P bond lengths. C4- is bonded to four equivalent Y3+ and two equivalent Os2- atoms to form a mixture of corner and edge-sharing CY4Os2 octahedra. The corner-sharing octahedral tilt angles are 21°. P5+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms.
DOI: 10.17188/1709943
title: Materials Data on U3TiS6 by Materials Project

description: U3TiS6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of U–S bond distances ranging from 2.74–2.80 Å. In the second U+3.33+ site, U+3.33+ is bonded to seven S2- atoms to form distorted US7 pentagonal bipyramids that share corners with two equivalent US7 pentagonal bipyramids, edges with four US7 pentagonal bipyramids, and edges with four equivalent TiS7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.69–2.78 Å. In the third U+3.33+ site, U+3.33+ is bonded to seven S2- atoms to form distorted US7 pentagonal bipyramids that share corners with two equivalent US7 pentagonal bipyramids, corners with four equivalent TiS7 pentagonal bipyramids, edges with two equivalent TiS7 pentagonal bipyramids, and edges with four US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.70–2.80 Å. Ti2+ is bonded to seven S2- atoms to form distorted TiS7 pentagonal bipyramids that share corners with four equivalent US7 pentagonal bipyramids, edges with six US7 pentagonal bipyramids, and faces with two equivalent TiS7 pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.53–2.89 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent U+3.33+ and two equivalent Ti2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.33+ atoms. In the third S2- site, S2- is bonded to five U+3.33+ atoms to form distorted SU5 square pyramids that share corners with eight SU3Ti2 square pyramids and edges with six SU4Ti square pyramids. In the fourth S2- site, S2- is bonded to three U+3.33+ and two equivalent Ti2+ atoms to form a mixture of distorted corner and edge-sharing SU3Ti2 square pyramids. In the fifth S2- site, S2- is bonded to three U+3.33+ and two equivalent Ti2+ atoms to form SU3Ti2 square pyramids that share corners with eight SU5 square pyramids and edges with six SU3Ti2 square pyramids. In the sixth S2- site, S2- is bonded to four U+3.33+ and one Ti2+ atom to form a mixture of distorted corner and edge-sharing SU4Ti square pyramids.
DOI: 10.17188/1709944
title: Materials Data on CuGeI3 by Materials Project

description: CuGeI3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to five I1- atoms to form distorted edge-sharing CuI5 square pyramids. There are a spread of Cu–I bond distances ranging from 2.67–3.09 Å. Ge2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ge–I bond distances ranging from 2.83–3.45 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Cu1+ and two equivalent Ge2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cu1+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1709945
title: Materials Data on Ac3Ag by Materials Project

description: Ac3Ag is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Ag atoms to form distorted AcAc8Ag4 cuboctahedra that share corners with twelve equivalent AcAc8Ag4 cuboctahedra, edges with eight equivalent AcAc8Ag4 cuboctahedra, edges with eight equivalent AgAc12 cuboctahedra, faces with four equivalent AgAc12 cuboctahedra, and faces with ten equivalent AcAc8Ag4 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.81 Å) Ac–Ac bond lengths. All Ac–Ag bond lengths are 3.81 Å. In the second Ac site, Ac is bonded in a distorted square co-planar geometry to eight equivalent Ac and four equivalent Ag atoms. All Ac–Ag bond lengths are 3.68 Å. Ag is bonded to twelve Ac atoms to form AgAc12 cuboctahedra that share corners with four equivalent AgAc12 cuboctahedra, edges with eight equivalent AgAc12 cuboctahedra, edges with sixteen equivalent AcAc8Ag4 cuboctahedra, faces with four equivalent AgAc12 cuboctahedra, and faces with eight equivalent AcAc8Ag4 cuboctahedra.
DOI: 10.17188/1709946
title: Materials Data on Nd2Ho2O5 by Materials Project

description: Ho2Nd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.37 Å. In the second Ho3+ site, Ho3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ho–O bond lengths are 2.73 Å. Nd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.23 Å) and one longer (3.04 Å) Nd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Nd2+ atoms to form ONd2Ho2 tetrahedra that share corners with two equivalent ONd2Ho4 octahedra, corners with ten equivalent ONd2Ho2 tetrahedra, and edges with five equivalent ONd2Ho2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the second O2- site, O2- is bonded to four equivalent Ho3+ and two equivalent Nd2+ atoms to form ONd2Ho4 octahedra that share corners with four equivalent ONd2Ho4 octahedra, corners with eight equivalent ONd2Ho2 tetrahedra, and edges with four equivalent ONd2Ho4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1709948
title: Materials Data on CuAg2(PO3)4 by Materials Project

description: Ag2Cu(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.68 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.60 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one P5+ atom.
DOI: 10.17188/1709949
title: Materials Data on Li3VBO5 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: 10.17188/1709950
title: Materials Data on CePbAu2 by Materials Project

description: CeAu2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a distorted body-centered cubic geometry to eight equivalent Au and six equivalent Pb atoms. All Ce–Au bond lengths are 3.14 Å. All Ce–Pb bond lengths are 3.63 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Pb atoms. All Au–Pb bond lengths are 3.14 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Ce and eight equivalent Au atoms.
DOI: 10.17188/1709951
title: Materials Data on Cu5SeCl5O4 by Materials Project

description: Cu5SeO4Cl5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three Cl1- atoms. The Cu–O bond length is 2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.35 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded to three O2- and two Cl1- atoms to form distorted corner-sharing CuCl2O3 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.15 Å. There are one shorter (2.21 Å) and one longer (2.44 Å) Cu–Cl bond lengths. In the third Cu+1.80+ site, Cu+1.80+ is bonded in a distorted square co-planar geometry to two O2- and two Cl1- atoms. There is one shorter (1.94 Å) and one longer (2.02 Å) Cu–O bond length. There are one shorter (2.26 Å) and one longer (2.35 Å) Cu–Cl bond lengths. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.96 Å) Cu–O bond length. In the fifth Cu+1.80+ site, Cu+1.80+ is bonded to four Cl1- atoms to form distorted corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.21–2.84 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.80+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Cu+1.80+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu+1.80+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cu+1.80+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.80+ atoms. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two Cu+1.80+ atoms.
DOI: 10.17188/1709952
title: Materials Data on LiV5F11 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: 10.17188/1709953
title: Materials Data on Sc2InGa by Materials Project

description: Sc2InGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2InGa ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one In and one Ga atom. The Sc–In bond length is 2.88 Å. The Sc–Ga bond length is 2.62 Å. In is bonded in a linear geometry to two equivalent Sc atoms. Ga is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1709954
title: Materials Data on V2NiSb by Materials Project

description: V2NiSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to four equivalent V and four equivalent Sb atoms to form distorted edge-sharing VV4Sb4 tetrahedra. All V–V bond lengths are 2.68 Å. All V–Sb bond lengths are 2.68 Å. In the second V site, V is bonded in a 4-coordinate geometry to four equivalent V, four equivalent Ni, and six equivalent Sb atoms. All V–Ni bond lengths are 2.68 Å. All V–Sb bond lengths are 3.09 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.68 Å. Sb is bonded in a distorted body-centered cubic geometry to ten V and four equivalent Ni atoms.