cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758035
title: Materials Data on InSn2Te3 by Materials Project

description: InSn2Te3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. In2+ is bonded to six equivalent Te2- atoms to form InTe6 octahedra that share corners with six equivalent SnTe6 octahedra, edges with six equivalent InTe6 octahedra, and edges with six equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Te bond lengths are 3.18 Å. Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent InTe6 octahedra, corners with three equivalent SnTe6 octahedra, edges with three equivalent InTe6 octahedra, and edges with nine equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.17 Å) and three longer (3.19 Å) Sn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent In2+ and three equivalent Sn2+ atoms to form a mixture of edge and corner-sharing TeIn3Sn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to six equivalent Sn2+ atoms to form a mixture of edge and corner-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1758036
title: Materials Data on U2Co3O8 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: 10.17188/1758037
title: Materials Data on TaV(Cu3Se4)2 by Materials Project

description: TaV(Cu3Se4)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent Se2- atoms to form TaSe4 tetrahedra that share edges with six CuSe4 tetrahedra. All Ta–Se bond lengths are 2.46 Å. V5+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share edges with six CuSe4 tetrahedra. All V–Se bond lengths are 2.37 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight CuSe4 tetrahedra, an edgeedge with one TaSe4 tetrahedra, and an edgeedge with one VSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one V5+ and three Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeVCu3 tetrahedra. In the second Se2- site, Se2- is bonded to one Ta5+ and three Cu1+ atoms to form distorted SeTaCu3 tetrahedra that share corners with six SeVCu3 tetrahedra and edges with three equivalent SeTaCu3 tetrahedra.
DOI: 10.17188/1758038
title: Materials Data on RbH4O3 by Materials Project

description: RbH4O3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two H and eight O atoms. There are one shorter (3.07 Å) and one longer (3.09 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 3.07–3.17 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to one Rb and two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H site, H is bonded in a distorted single-bond geometry to one Rb and two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to four equivalent Rb and two equivalent H atoms. In the second O site, O is bonded in a water-like geometry to four equivalent Rb and two equivalent H atoms. In the third O site, O is bonded in a water-like geometry to four equivalent Rb and two H atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to four H atoms.
DOI: 10.17188/1758039
title: Materials Data on Gd3Bi(Ru2O7)2 by Materials Project

description: Gd3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.54 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent GdO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.27 Å) and six longer (2.53 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Gd3+ and one Bi3+ atom to form a mixture of edge and corner-sharing OGd3Bi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Gd3+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OGd2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two equivalent Ru4+, and one Bi3+ atom.
DOI: 10.17188/1758041
title: Materials Data on LiH(CO2)2 by Materials Project

description: LiHC2O4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one carbon dioxide molecule and one HCO2Li sheet oriented in the (0, 1, 0) direction. In the HCO2Li sheet, Li1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and two O2- atoms. Both Li–H bond lengths are 1.76 Å. There are one shorter (2.55 Å) and one longer (2.81 Å) Li–O bond lengths. C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. H1+ is bonded in a linear geometry to two equivalent Li1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one C3+ atom.
DOI: 10.17188/1758042
title: Materials Data on Li6Cr3P6WO24 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: 10.17188/1758043
title: Materials Data on Y5P12Ru19 by Materials Project

description: Y5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Y–Ru bond distances ranging from 3.05–3.35 Å. There are four shorter (3.05 Å) and two longer (3.09 Å) Y–P bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.15 Å) Y–Ru bond lengths. All Y–P bond lengths are 2.98 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent P atoms. All Ru–P bond lengths are 2.31 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.84 Å) and four longer (2.89 Å) Ru–Ru bond lengths. There are one shorter (2.28 Å) and four longer (2.79 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.82 Å. There are two shorter (2.30 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Y, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.81 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.41 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Y, five Ru, and four P atoms. The Ru–Ru bond length is 2.74 Å. There are a spread of Ru–P bond distances ranging from 2.30–2.51 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Y and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Y and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Y and seven Ru atoms.
DOI: 10.17188/1758044
title: Materials Data on Sm2InNi2 by Materials Project

description: Sm2Ni2In crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.87 Å) and two longer (2.99 Å) Sm–Ni bond lengths. All Sm–In bond lengths are 3.38 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Sm, two equivalent Ni, and one In atom. Both Ni–Ni bond lengths are 2.46 Å. The Ni–In bond length is 2.88 Å. In is bonded in a distorted q6 geometry to eight equivalent Sm and two equivalent Ni atoms.
DOI: 10.17188/1758045
title: Materials Data on YbZnCuAs2 by Materials Project

description: YbCuZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Yb3+ is bonded to six As3- atoms to form YbAs6 octahedra that share corners with six equivalent CuAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent YbAs6 octahedra, edges with three equivalent CuAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (2.97 Å) and three longer (2.98 Å) Yb–As bond lengths. Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with six equivalent YbAs6 octahedra, corners with six equivalent CuAs4 tetrahedra, edges with three equivalent YbAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.47 Å) and one longer (2.62 Å) Cu–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent YbAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent YbAs6 octahedra, and edges with three equivalent CuAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.50 Å) and one longer (2.53 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Yb3+, one Cu1+, and three equivalent Zn2+ atoms. In the second As3- site, As3- is bonded to three equivalent Yb3+, three equivalent Cu1+, and one Zn2+ atom to form distorted edge-sharing AsYb3ZnCu3 pentagonal bipyramids.
DOI: 10.17188/1758046
title: Materials Data on Sr2La2Mn4O11 by Materials Project

description: Sr2La2Mn4O11 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.77 Å) and two longer (2.81 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent MnO5 square pyramids. There are eight shorter (2.78 Å) and four longer (2.82 Å) La–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and one longer (1.99 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent MnO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1758047
title: Materials Data on LiEuAs by Materials Project

description: LiEuAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with eight equivalent EuAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent EuAs5 square pyramids, and edges with two equivalent LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.65–2.86 Å. Eu2+ is bonded to five equivalent As3- atoms to form distorted EuAs5 square pyramids that share corners with eight equivalent EuAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent EuAs5 square pyramids, and edges with six equivalent LiAs4 tetrahedra. There are one shorter (3.11 Å) and four longer (3.19 Å) Eu–As bond lengths. As3- is bonded in a 9-coordinate geometry to four equivalent Li1+ and five equivalent Eu2+ atoms.
DOI: 10.17188/1758048
title: Materials Data on Mn3Cu3O8 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: 10.17188/1758049
title: Materials Data on FeP(HO2)2 by Materials Project

description: FeH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one FeHPO4 framework. In the FeHPO4 framework, Fe3+ is bonded to one H and four O2- atoms to form distorted FeHO4 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. The Fe–H bond length is 1.62 Å. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeHO4 trigonal bipyramids. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. H is bonded in a distorted single-bond geometry to one Fe3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1758051
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to two equivalent Ca and ten equivalent Mg atoms. Both Ca–Ca bond lengths are 3.59 Å. There are a spread of Ca–Mg bond distances ranging from 3.33–3.69 Å. Mg is bonded in a 11-coordinate geometry to five equivalent Ca and six equivalent Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.32 Å.
DOI: 10.17188/1758052
title: Materials Data on Fe2(SO4)3 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: 10.17188/1758053
title: Materials Data on La3Hg by Materials Project

description: La3Hg crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Hg atoms. There are two shorter (3.43 Å) and two longer (3.63 Å) La–Hg bond lengths. Hg is bonded to twelve equivalent La atoms to form a mixture of face and corner-sharing HgLa12 cuboctahedra.
DOI: 10.17188/1758054
title: Materials Data on Hf2Sb3 by Materials Project

description: (HfSb)2Sb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule and two HfSb clusters. In each HfSb cluster, Hf4+ is bonded in a single-bond geometry to one Sb+2.67- atom. The Hf–Sb bond length is 2.52 Å. Sb+2.67- is bonded in a single-bond geometry to one Hf4+ atom.
DOI: 10.17188/1758055
title: Materials Data on C3Cl2O by Materials Project

description: CO(CCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight chloromethane molecules and four formaldehyde molecules.
DOI: 10.17188/1758056
title: Materials Data on Te6RuBr8 by Materials Project

description: RuTeTe5Br8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ruthenium molecules, four tellurium molecules, and four Te5Br8 clusters. In each Te5Br8 cluster, there are five inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.16 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.04 Å. In the third Te1+ site, Te1+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.59–3.05 Å. In the fourth Te1+ site, Te1+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.56–3.34 Å. In the fifth Te1+ site, Te1+ is bonded in a T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.59–2.78 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Te1+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Te1+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te1+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Te1+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Te1+ atoms.
DOI: 10.17188/1758057
title: Materials Data on YClO2 by Materials Project

description: YO2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Y–O bond distances ranging from 2.28–2.43 Å. There are two shorter (2.78 Å) and one longer (3.03 Å) Y–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms. Cl is bonded in a 3-coordinate geometry to three equivalent Y atoms.
DOI: 10.17188/1758058
title: Materials Data on SmSi3Os by Materials Project

description: SmOsSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sm3+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing SmSi12 cuboctahedra. There are a spread of Sm–Si bond distances ranging from 3.09–3.37 Å. Os1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.34 Å) and four longer (2.37 Å) Os–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Sm3+, one Os1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Sm3+, two equivalent Os1+, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1758059
title: Materials Data on V3O5 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: 10.17188/1758060
title: Materials Data on GaNi4Ge3 by Materials Project

description: Ni4GaGe3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to one Ga and six equivalent Ge atoms. The Ni–Ga bond length is 2.45 Å. There are three shorter (2.44 Å) and three longer (2.62 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Ga and five equivalent Ge atoms. There are one shorter (2.47 Å) and one longer (2.61 Å) Ni–Ga bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.40–2.63 Å. Ga is bonded in a 7-coordinate geometry to seven Ni and six equivalent Ge atoms. All Ga–Ge bond lengths are 2.89 Å. Ge is bonded in a 9-coordinate geometry to seven Ni and two equivalent Ga atoms.