cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723987
title: Materials Data on HfAsOs by Materials Project

description: HfOsAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf4+ is bonded in a 11-coordinate geometry to six equivalent Os1- and five As3- atoms. There are two shorter (2.97 Å) and four longer (3.12 Å) Hf–Os bond lengths. There are one shorter (2.77 Å) and four longer (2.80 Å) Hf–As bond lengths. Os1- is bonded to six equivalent Hf4+, two equivalent Os1-, and four As3- atoms to form a mixture of distorted edge, face, and corner-sharing OsHf6As4Os2 cuboctahedra. Both Os–Os bond lengths are 2.82 Å. There are two shorter (2.53 Å) and two longer (2.57 Å) Os–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Hf4+ and three equivalent Os1- atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Hf4+ and six equivalent Os1- atoms.
DOI: 10.17188/1723988
title: Materials Data on Sr(LuS2)2 by Materials Project

description: SrLu2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.07–3.27 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Lu–S bond distances ranging from 2.66–2.73 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Lu–S bond distances ranging from 2.65–2.73 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu3 trigonal bipyramids.
DOI: 10.17188/1723989
title: Materials Data on Nd2ThS5 by Materials Project

description: ThNd2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.73–2.91 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.11 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form distorted SNd2Th2 trigonal pyramids that share corners with six SNd4Th square pyramids, corners with two equivalent SNd4Th trigonal bipyramids, corners with six equivalent SNd2Th2 trigonal pyramids, edges with three SNd4Th square pyramids, edges with two equivalent SNd4Th trigonal bipyramids, and an edgeedge with one SNd2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent Nd3+ atoms to form distorted SNd4Th trigonal bipyramids that share corners with six SNd4Th square pyramids, corners with four equivalent SNd4Th trigonal bipyramids, corners with four equivalent SNd2Th2 trigonal pyramids, edges with six SNd4Th square pyramids, and edges with four equivalent SNd2Th2 trigonal pyramids. In the third S2- site, S2- is bonded to one Th4+ and four equivalent Nd3+ atoms to form SNd4Th square pyramids that share corners with four equivalent SNd4Th square pyramids, corners with five equivalent SNd4Th trigonal bipyramids, corners with eight equivalent SNd2Th2 trigonal pyramids, edges with three SNd4Th square pyramids, edges with two equivalent SNd4Th trigonal bipyramids, edges with two equivalent SNd2Th2 trigonal pyramids, and a faceface with one SNd4Th square pyramid. In the fourth S2- site, S2- is bonded to one Th4+ and four equivalent Nd3+ atoms to form distorted SNd4Th square pyramids that share corners with eight SNd4Th square pyramids, a cornercorner with one SNd4Th trigonal bipyramid, corners with four equivalent SNd2Th2 trigonal pyramids, an edgeedge with one SNd4Th square pyramid, edges with four equivalent SNd4Th trigonal bipyramids, edges with four equivalent SNd2Th2 trigonal pyramids, and a faceface with one SNd4Th square pyramid.
DOI: 10.17188/1723990
title: Materials Data on Dy2Fe17C2 by Materials Project

description: Dy2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Dy–Fe bond distances ranging from 3.05–3.35 Å. Both Dy–C bond lengths are 2.51 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the second Fe site, Fe is bonded to three equivalent Dy and nine Fe atoms to form distorted FeDy3Fe9 cuboctahedra that share corners with eleven FeDy3Fe9 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe9 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are two shorter (2.47 Å) and one longer (2.56 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, edges with three FeDy2Fe10 cuboctahedra, edges with two equivalent CDy2Fe4 octahedra, and faces with nine FeDy3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are two shorter (2.43 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. Both Fe–Fe bond lengths are 2.43 Å. The Fe–C bond length is 1.85 Å. In the sixth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with fourteen FeDy3Fe9 cuboctahedra, edges with two equivalent FeDy3Fe9 cuboctahedra, faces with ten FeDy3Fe9 cuboctahedra, and faces with four equivalent CDy2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy2Fe10 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with two equivalent FeDy2Fe10 cuboctahedra, and faces with six FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.
DOI: 10.17188/1723992
title: Materials Data on In2CuSe3Br by Materials Project

description: CuIn2Se3Br crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to three Se2- and one Br1- atom to form CuSe3Br tetrahedra that share corners with eight InSe3Br tetrahedra. There are one shorter (2.40 Å) and two longer (2.41 Å) Cu–Se bond lengths. The Cu–Br bond length is 2.81 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Se2- and one Br1- atom to form InSe3Br tetrahedra that share corners with four equivalent CuSe3Br tetrahedra and corners with four equivalent InSe3Br tetrahedra. There are one shorter (2.61 Å) and two longer (2.62 Å) In–Se bond lengths. The In–Br bond length is 2.79 Å. In the second In3+ site, In3+ is bonded to three Se2- and one Br1- atom to form InSe3Br tetrahedra that share corners with four equivalent CuSe3Br tetrahedra and corners with four equivalent InSe3Br tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. The In–Br bond length is 2.78 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. Br1- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms.
DOI: 10.17188/1723993
title: Materials Data on TaGaTc2 by Materials Project

description: TaTc2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaTc2Ga ribbons oriented in the (1, 0, 0) direction. Ta3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Ta–Tc bond lengths are 2.24 Å. Tc3- is bonded in a linear geometry to one Ta3+ and one Ga3+ atom. The Tc–Ga bond length is 2.51 Å. Ga3+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1723994
title: Materials Data on MnO2 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: 10.17188/1723995
title: Materials Data on TaFe(PbO3)2 by Materials Project

description: TaFe(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (2.02 Å) Fe–O bond length. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent FeO6 octahedra. There are four shorter (2.80 Å) and eight longer (2.82 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta5+, one Fe3+, and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ta5+, one Fe3+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1723997
title: Materials Data on K2CeCuCl6 by Materials Project

description: K2CeCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent CeCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.73 Å. Ce3+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.74 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CeCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Ce3+, and one Cu1+ atom.
DOI: 10.17188/1723998
title: Materials Data on Mn4Hg3Au by Materials Project

description: Mn4AuHg3 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Au and four equivalent Hg atoms. All Mn–Au bond lengths are 2.80 Å. All Mn–Hg bond lengths are 2.91 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Hg atoms. There are four shorter (2.86 Å) and four longer (2.87 Å) Mn–Hg bond lengths. Au is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted body-centered cubic geometry to eight Mn atoms. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Mn atoms.
DOI: 10.17188/1723999
title: Materials Data on Cd by Materials Project

description: Cd is Copper structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd is bonded to twelve equivalent Cd atoms to form a mixture of corner, edge, and face-sharing CdCd12 cuboctahedra. There are six shorter (3.11 Å) and six longer (3.29 Å) Cd–Cd bond lengths.
DOI: 10.17188/1724001
title: Materials Data on Li4V2Si3O10 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: 10.17188/1724002
title: Materials Data on Li4MnV(WO6)2 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: 10.17188/1724003
title: Materials Data on HfNiSb by Materials Project

description: HfNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded to six equivalent Ni and four equivalent Sb atoms to form a mixture of distorted corner and face-sharing HfNi6Sb4 tetrahedra. All Hf–Ni bond lengths are 3.15 Å. All Hf–Sb bond lengths are 2.72 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.72 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Ni atoms.
DOI: 10.17188/1724004
title: Materials Data on ErTl(WO4)2 by Materials Project

description: ErTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.26 Å) and four longer (2.30 Å) Er–O bond lengths. W6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.84–2.14 Å. Tl1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+, one W6+, and one Tl1+ atom.
DOI: 10.17188/1724005
title: Materials Data on Mo3C8S13N2 by Materials Project

description: Mo3S13(C)2(C3N)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; two methane molecules; and one Mo3S13 cluster. In the Mo3S13 cluster, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to seven S2- atoms to form face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.51 Å. In the second Mo6+ site, Mo6+ is bonded to seven S2- atoms to form face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.51 Å. In the third Mo6+ site, Mo6+ is bonded to seven S2- atoms to form face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.51 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. The S–S bond length is 1.97 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. The S–S bond length is 1.97 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. The S–S bond length is 1.97 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Mo6+ and one S2- atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Mo6+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three Mo6+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+ and one S2- atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+ and one S2- atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+ and one S2- atom.
DOI: 10.17188/1724006
title: Materials Data on CrPO4 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: 10.17188/1724007
title: Materials Data on CaFeSiO5 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: 10.17188/1724008
title: Materials Data on Tb6(Ga3Co)7 by Materials Project

description: Tb6(CoGa3)7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. There are four shorter (3.24 Å) and two longer (3.35 Å) Tb–Co bond lengths. There are a spread of Tb–Ga bond distances ranging from 3.08–3.27 Å. In the second Tb site, Tb is bonded to one Co and eleven Ga atoms to form distorted TbGa11Co cuboctahedra that share corners with six equivalent TbGa11Co cuboctahedra, edges with two equivalent CoTb4Ga8 cuboctahedra, a faceface with one CoTb4Ga8 cuboctahedra, and faces with four equivalent TbGa11Co cuboctahedra. The Tb–Co bond length is 3.01 Å. There are a spread of Tb–Ga bond distances ranging from 2.92–3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Tb and eight equivalent Ga atoms to form CoTb4Ga8 cuboctahedra that share edges with eight equivalent TbGa11Co cuboctahedra, faces with two equivalent CoTb4Ga8 cuboctahedra, and faces with four equivalent TbGa11Co cuboctahedra. All Co–Ga bond lengths are 2.80 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Tb and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.40–2.48 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to two equivalent Tb and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.43–2.54 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to three Tb, two equivalent Co, and three Ga atoms. There are two shorter (2.81 Å) and one longer (2.99 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Tb, four equivalent Co, and four equivalent Ga atoms to form face-sharing GaTb4Ga4Co4 cuboctahedra. All Ga–Ga bond lengths are 2.72 Å. In the third Ga site, Ga is bonded in a distorted pentagonal planar geometry to two equivalent Tb and three Co atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three Tb, two equivalent Co, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–3.01 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, four equivalent Co, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Tb, two Co, and four Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Tb, two equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.67 Å.
DOI: 10.17188/1724009
title: Materials Data on Ga2(Ni7B2)3 by Materials Project

description: Ga2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to one Ga and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiGaB3 tetrahedra. The Ni–Ga bond length is 2.41 Å. All Ni–B bond lengths are 2.08 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. Both Ni–B bond lengths are 2.08 Å. Ga is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.