cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717063
title: Materials Data on ZrNb2VC4 by Materials Project

description: ZrNb2VC4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent NbC6 octahedra, corners with three equivalent VC6 octahedra, edges with three equivalent NbC6 octahedra, edges with three equivalent VC6 octahedra, and edges with six equivalent ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are three shorter (2.31 Å) and three longer (2.32 Å) Zr–C bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent NbC6 octahedra, edges with three equivalent ZrC6 octahedra, and edges with nine NbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the second Nb5+ site, Nb5+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with three equivalent NbC6 octahedra, corners with three equivalent VC6 octahedra, edges with three equivalent VC6 octahedra, and edges with nine NbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. V2+ is bonded to six C4- atoms to form VC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent NbC6 octahedra, edges with three equivalent ZrC6 octahedra, edges with three equivalent NbC6 octahedra, and edges with six equivalent VC6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are three shorter (2.15 Å) and three longer (2.16 Å) V–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Nb5+ atoms to form CZr3Nb3 octahedra that share corners with six CNb6 octahedra and edges with twelve CZr3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six Nb5+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Nb5+ and three equivalent V2+ atoms to form a mixture of edge and corner-sharing CNb3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent V2+ atoms to form a mixture of edge and corner-sharing CZr3V3 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1717065
title: Materials Data on Ag7PS6 by Materials Project

description: Ag7PS6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.81 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.14 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Ag–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. All P–S bond lengths are 2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and one P5+ atom to form corner-sharing SAg3P tetrahedra. In the second S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to seven Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.
DOI: 10.17188/1717066
title: Materials Data on MgCo(SiO3)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: 10.17188/1717067
title: Materials Data on YbHoZn2 by Materials Project

description: YbHoZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Yb–Zn bond lengths are 3.08 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ho–Zn bond lengths are 3.08 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ho atoms.
DOI: 10.17188/1717068
title: Materials Data on In2Cu by Materials Project

description: CuIn2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cu is bonded to two equivalent Cu and four equivalent In atoms to form corner-sharing CuIn4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. Both Cu–Cu bond lengths are 2.55 Å. All Cu–In bond lengths are 2.73 Å. In is bonded in a 2-coordinate geometry to two equivalent Cu atoms.
DOI: 10.17188/1717069
title: Materials Data on Fe(WO4)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: 10.17188/1717070
title: Materials Data on La2CrO6 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: 10.17188/1717071
title: Materials Data on Sr2CoO4 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: 10.17188/1717072
title: Materials Data on GaHSeO4 by Materials Project

description: GaHSeO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two GaHSeO4 sheets oriented in the (0, 0, 1) direction. Ga3+ is bonded to six O2- atoms to form edge-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.05 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.82 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ga3+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom.
DOI: 10.17188/1717073
title: Materials Data on LaBr3O7 by Materials Project

description: (La(O2Br)3)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one La(O2Br)3 framework. In the La(O2Br)3 framework, La is bonded in a distorted octahedral geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.37–2.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.72 Å. In the second O site, O is bonded in a linear geometry to one La and one Br atom. The O–Br bond length is 1.72 Å. In the third O site, O is bonded in a linear geometry to one La and one Br atom. The O–Br bond length is 1.73 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.86 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one La and one Br atom. The O–Br bond length is 1.80 Å. In the sixth O site, O is bonded in a trigonal planar geometry to one La and two Br atoms. There are one shorter (2.07 Å) and one longer (2.18 Å) O–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a bent 150 degrees geometry to two O atoms. In the third Br site, Br is bonded in a T-shaped geometry to three O atoms.
DOI: 10.17188/1717075
title: Materials Data on Ba5Cd2(Sb2O)2 by Materials Project

description: Ba5Cd2(Sb2O)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to six Sb+2.50- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.53–3.80 Å. The Ba–O bond length is 2.58 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four Sb+2.50- and three equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.76–4.00 Å. There are two shorter (2.70 Å) and one longer (3.10 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted linear geometry to four equivalent Sb+2.50- and two equivalent O2- atoms. All Ba–Sb bond lengths are 3.51 Å. Both Ba–O bond lengths are 2.90 Å. Cd2+ is bonded to four Sb+2.50- atoms to form a mixture of edge and corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.87–3.00 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent Cd2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to seven Ba2+, one Cd2+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.89 Å. O2- is bonded to five Ba2+ atoms to form a mixture of edge and corner-sharing OBa5 trigonal bipyramids.
DOI: 10.17188/1717076
title: Materials Data on Mn3Sb2 by Materials Project

description: Mn3Sb2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are three shorter (2.83 Å) and three longer (2.84 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded to five Sb3- atoms to form corner-sharing MnSb5 trigonal bipyramids. There are three shorter (2.49 Å) and two longer (2.68 Å) Mn–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Mn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Mn2+ atoms.
DOI: 10.17188/1717077
title: Materials Data on LiCrCdF6 by Materials Project

description: LiCrCdF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CdF6 octahedra and edges with three equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 2.06 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent CdF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–F bond lengths are 1.95 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Cd–F bond lengths are 2.28 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one Cd2+ atom.
DOI: 10.17188/1717078
title: Materials Data on Cs2CaAg2H4C6S6(N3O)2 by Materials Project

description: Cs2CaAg2C6H4S6(N3O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two N3-, five S2-, and one O2- atom. There are one shorter (3.73 Å) and one longer (3.75 Å) Cs–N bond lengths. There are a spread of Cs–S bond distances ranging from 3.81–4.17 Å. The Cs–O bond length is 3.65 Å. Ca2+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. There are two shorter (2.40 Å) and two longer (2.42 Å) Ca–N bond lengths. Both Ca–O bond lengths are 2.42 Å. Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.96 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Cs1+, one Ca2+, and one C4+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cs1+, two equivalent Ag1+, and one C4+ atom to form distorted corner-sharing SCsAg2C trigonal pyramids. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. O2- is bonded in a distorted water-like geometry to one Cs1+, one Ca2+, and two H1+ atoms.
DOI: 10.17188/1717079
title: Materials Data on DyCO4 by Materials Project

description: DyCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.54 Å. In the second Dy site, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.60 Å. In the third Dy site, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.35–2.56 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Dy and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Dy and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Dy and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Dy and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Dy and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Dy and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Dy and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Dy and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Dy atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent Dy atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Dy atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms.
DOI: 10.17188/1717080
title: Materials Data on Li2CuNiO4 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: 10.17188/1717081
title: Materials Data on Nd2Te(Mo3O23)2 by Materials Project

description: Nd2Te(MoO7)6(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two oxygen molecules and one Nd2Te(MoO7)6 ribbon oriented in the (-1, 1, 0) direction. In the Nd2Te(MoO7)6 ribbon, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.20–2.78 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.50 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.51 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.40 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) O–O bond length. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a linear geometry to one Nd and one Mo atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Nd atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Nd and one O atom. The O–O bond length is 1.35 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Nd and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a water-like geometry to one Nd and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the seventeenth O site, O is bonded in a water-like geometry to one Nd and one O atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Mo atom.
DOI: 10.17188/1717082
title: Materials Data on Ce(AlPd)2 by Materials Project

description: CePd2Al2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pd and eight Al atoms. There are four shorter (3.28 Å) and four longer (3.38 Å) Ce–Pd bond lengths. There are four shorter (3.31 Å) and four longer (3.37 Å) Ce–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.51 Å) and four longer (2.56 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded to four equivalent Ce and four equivalent Al atoms to form distorted PdCe4Al4 tetrahedra that share corners with twelve equivalent AlCe4Pd4 tetrahedra, edges with two equivalent AlCe4Pd4 tetrahedra, edges with four equivalent PdCe4Al4 tetrahedra, and faces with four equivalent PdCe4Al4 tetrahedra. All Pd–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to four equivalent Ce and five Pd atoms. In the second Al site, Al is bonded to four equivalent Ce and four equivalent Pd atoms to form distorted AlCe4Pd4 tetrahedra that share corners with twelve equivalent PdCe4Al4 tetrahedra, edges with two equivalent PdCe4Al4 tetrahedra, edges with four equivalent AlCe4Pd4 tetrahedra, and faces with four equivalent AlCe4Pd4 tetrahedra.
DOI: 10.17188/1717085
title: Materials Data on Ho3Ga2 by Materials Project

description: Ho3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.90–3.68 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.99–3.51 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.96–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Ho atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Ho atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Ho and one Ga atom. The Ga–Ga bond length is 2.78 Å.