cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709650
title: Materials Data on NiAs3NF18 by Materials Project

description: (NiAs3F18)2N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules and one NiAs3F18 framework. In the NiAs3F18 framework, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Ni–F bond distances ranging from 2.02–2.06 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ni2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ni2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ni2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1709651
title: Materials Data on Tb4NiB13 by Materials Project

description: Tb4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb+3.25+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Tb–B bond distances ranging from 2.58–2.91 Å. Ni2+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.19 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Tb+3.25+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.13 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Tb+3.25+ and three B+1.15- atoms. There is two shorter (1.79 Å) and one longer (1.95 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Tb+3.25+, one Ni2+, and four B+1.15- atoms. Both B–B bond lengths are 1.82 Å.
DOI: 10.17188/1709653
title: Materials Data on Ca4Ni20H by Materials Project

description: Ca4Ni20H crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to fourteen Ni and one H atom. There are a spread of Ca–Ni bond distances ranging from 2.84–3.17 Å. The Ca–H bond length is 2.44 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.79–3.16 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three Ca and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.42 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Ca and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.42 Å. In the third Ni site, Ni is bonded in a single-bond geometry to one Ca, four Ni, and one H atom. There are two shorter (2.37 Å) and two longer (2.38 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.61 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Ca and six Ni atoms. There are two shorter (2.40 Å) and four longer (2.41 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a distorted single-bond geometry to four Ni and two equivalent H atoms. All Ni–Ni bond lengths are 2.51 Å. There is one shorter (1.66 Å) and one longer (2.23 Å) Ni–H bond length. In the sixth Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.47 Å. In the eighth Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. In the ninth Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.47 Å. In the tenth Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å. In the eleventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. In the twelfth Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. H is bonded in a 6-coordinate geometry to two equivalent Ca and four Ni atoms.
DOI: 10.17188/1709654
title: Materials Data on CeVO3 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: 10.17188/1709655
title: Materials Data on LiFeP by Materials Project

description: LiFeP crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LiFeP sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a distorted square co-planar geometry to four equivalent P3- atoms. All Li–P bond lengths are 2.73 Å. Fe2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing FeP4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.23 Å) Fe–P bond lengths. P3- is bonded in a 8-coordinate geometry to four equivalent Li1+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1709656
title: Materials Data on K3U by Materials Project

description: K3U is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent U atoms to form distorted KK8U4 cuboctahedra that share corners with twelve equivalent KK8U4 cuboctahedra, edges with eight equivalent UK12 cuboctahedra, edges with sixteen equivalent KK8U4 cuboctahedra, faces with four equivalent UK12 cuboctahedra, and faces with fourteen equivalent KK8U4 cuboctahedra. All K–K bond lengths are 4.33 Å. All K–U bond lengths are 4.33 Å. U is bonded to twelve equivalent K atoms to form UK12 cuboctahedra that share corners with twelve equivalent UK12 cuboctahedra, edges with twenty-four equivalent KK8U4 cuboctahedra, faces with six equivalent UK12 cuboctahedra, and faces with twelve equivalent KK8U4 cuboctahedra.
DOI: 10.17188/1709657
title: Materials Data on CuPHO4 by Materials Project

description: CuPHO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent PO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.42 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1709658
title: Materials Data on LiNbWO6 by Materials Project

description: LiNbWO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.41 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are three shorter (1.90 Å) and three longer (2.14 Å) Nb–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There is three shorter (1.89 Å) and three longer (2.02 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one W6+ atom.
DOI: 10.17188/1709659
title: Materials Data on HfCrCuS4 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: 10.17188/1709660
title: Materials Data on Li8V3P8O29 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: 10.17188/1709661
title: Materials Data on SrV2(PO5)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: 10.17188/1709662
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.09 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.18 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.29 Å. In the fourth Mg site, Mg is bonded to eight Si atoms to form distorted edge-sharing MgSi8 hexagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.77–3.03 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.58 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.80 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.42 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.39 Å) and two longer (2.42 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.54 Å. In the sixth Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.
DOI: 10.17188/1709663
title: Materials Data on SiH8 by Materials Project

description: SiH4(H2)2 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of four dihydrogen molecules and two silicon hydride molecules.
DOI: 10.17188/1709664
title: Materials Data on Nb4Cr by Materials Project

description: Nb4Cr is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Nb4Cr clusters. Nb is bonded in a distorted single-bond geometry to one Cr atom. The Nb–Cr bond length is 2.30 Å. Cr is bonded in a tetrahedral geometry to four equivalent Nb atoms.
DOI: 10.17188/1709665
title: Materials Data on SrCa(Ni2Sn)4 by Materials Project

description: SrCa(Ni2Sn)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Ni and eight Sn atoms. All Sr–Ni bond lengths are 3.11 Å. All Sr–Sn bond lengths are 3.53 Å. Ca is bonded in a 8-coordinate geometry to eight equivalent Ni and eight Sn atoms. All Ca–Ni bond lengths are 3.08 Å. All Ca–Sn bond lengths are 3.53 Å. Ni is bonded in a 10-coordinate geometry to one Sr, one Ca, four equivalent Ni, and four Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.52–2.83 Å. There are a spread of Ni–Sn bond distances ranging from 2.58–2.66 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Sr, two equivalent Ca, and eight equivalent Ni atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Sr, two equivalent Ca, and eight equivalent Ni atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Sr, two equivalent Ca, and eight equivalent Ni atoms.
DOI: 10.17188/1709666
title: Materials Data on NaCO2 by Materials Project

description: NaCO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.25 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C3+ atom.
DOI: 10.17188/1709667
title: Materials Data on Na2YCuCl6 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: 10.17188/1709669
title: Materials Data on CaSn5S11 by Materials Project

description: CaSn5S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.24 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Sn–S bond distances ranging from 2.50–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Sn–S bond distances ranging from 2.56–2.68 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–59°. There are a spread of Sn–S bond distances ranging from 2.47–2.77 Å. In the fourth Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sn–S bond distances ranging from 2.52–2.67 Å. In the fifth Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–42°. There are a spread of Sn–S bond distances ranging from 2.49–2.92 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Ca2+ and three Sn4+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the tenth S2- site, S2- is bonded in a T-shaped geometry to three Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms.
DOI: 10.17188/1709670
title: Materials Data on Ba3Tb2WO9 by Materials Project

description: Ba3Tb2WO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.28 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.44 Å. There are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent TbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Tb–O bond distances ranging from 2.15–2.38 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent TbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Tb–O bond distances ranging from 2.17–2.37 Å. In the third Tb3+ site, Tb3+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Tb–O bond distances ranging from 2.23–2.28 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six TbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of W–O bond distances ranging from 1.96–1.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Tb3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tb3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Tb3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tb3+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tb3+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Tb3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tb3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Tb3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tb3+, and one W6+ atom.
DOI: 10.17188/1709671
title: Materials Data on ZrGa2Ni by Materials Project

description: ZrNiGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Ni and nine Ga atoms. There are a spread of Zr–Ni bond distances ranging from 2.84–3.24 Å. There are a spread of Zr–Ga bond distances ranging from 2.83–3.13 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Ni and ten Ga atoms. There are one shorter (2.72 Å) and three longer (2.82 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.87–3.36 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Zr–Ni bond lengths are 2.94 Å. There are four shorter (2.95 Å) and four longer (2.96 Å) Zr–Ga bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Zr–Ni bond lengths are 2.71 Å. There are four shorter (2.96 Å) and four longer (3.06 Å) Zr–Ga bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.62 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Zr and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.54 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Zr and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to four Zr, three Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–3.00 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Zr, three Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Zr, three Ni, and three Ga atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to five Zr, three Ni, and three Ga atoms. Both Ga–Ga bond lengths are 2.82 Å.