cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696332
title: Materials Data on ZrTiCu by Materials Project

description: ZrCuTi crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Cu atoms. All Zr–Ti bond lengths are 2.98 Å. All Zr–Cu bond lengths are 2.94 Å. Ti is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Cu atoms. All Ti–Cu bond lengths are 2.64 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ti atoms.
DOI: 10.17188/1696333
title: Materials Data on MnZnPd2 by Materials Project

description: MnPd2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnPd2Zn ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Pd atoms. Both Mn–Pd bond lengths are 2.40 Å. Pd is bonded in a linear geometry to one Mn and one Zn atom. The Pd–Zn bond length is 2.45 Å. Zn is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1696334
title: Materials Data on La2MgAl by Materials Project

description: MgLa2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent La atoms. All Mg–La bond lengths are 3.35 Å. La is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All La–Al bond lengths are 3.35 Å. Al is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1696335
title: Materials Data on Al 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: 10.17188/1696336
title: Materials Data on LiV3Fe2CuO12 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: 10.17188/1696337
title: Materials Data on Co2OF3 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: 10.17188/1696338
title: Materials Data on KV6O11 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: 10.17188/1696339
title: Materials Data on Gd2Mg2O5 by Materials Project

description: Mg2Gd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five equivalent MgO5 square pyramids and faces with four equivalent GdO12 cuboctahedra. There is one shorter (1.90 Å) and four longer (1.97 Å) Mg–O bond length. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.44 Å. In the second Gd3+ site, Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share corners with four equivalent GdO12 cuboctahedra, faces with four equivalent GdO12 cuboctahedra, and faces with eight equivalent MgO5 square pyramids. There are four shorter (2.76 Å) and eight longer (2.93 Å) Gd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Gd3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Gd3+ atoms.
DOI: 10.17188/1696340
title: Materials Data on BaV2(CuO4)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: 10.17188/1696342
title: Materials Data on CrXeF6 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: 10.17188/1696343
title: Materials Data on Zr2Si4Ni3 by Materials Project

description: Zr2Ni3Si4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Zr2+ is bonded in a 8-coordinate geometry to eight Si2- atoms. There are a spread of Zr–Si bond distances ranging from 2.80–3.05 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a 6-coordinate geometry to six Si2- atoms. There are four shorter (2.32 Å) and two longer (2.52 Å) Ni–Si bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a distorted pentagonal planar geometry to five Si2- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.39 Å. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and three Ni+1.33+ atoms. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Ni+1.33+ atoms.
DOI: 10.17188/1696344
title: Materials Data on DyErFe14B by Materials Project

description: ErDyFe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Er–Fe bond distances ranging from 3.03–3.36 Å. The Er–B bond length is 2.84 Å. Dy is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 3.00–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er, one Dy, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.76 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Dy, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–B bond lengths are 2.08 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Er, one Dy, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.59 Å. The Fe–B bond length is 2.05 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, one Dy, and nine Fe atoms to form distorted FeDyEr2Fe9 cuboctahedra that share corners with fourteen FeDyEr2Fe9 cuboctahedra, edges with three FeDyErFe10 cuboctahedra, and faces with twelve FeDyEr2Fe9 cuboctahedra. There are two shorter (2.36 Å) and one longer (2.40 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to one Er, one Dy, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDyErFe10 cuboctahedra. There are one shorter (2.44 Å) and three longer (2.55 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two equivalent Er, two equivalent Dy, and eight Fe atoms to form a mixture of corner and face-sharing FeDy2Er2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er and six Fe atoms.
DOI: 10.17188/1696346
title: Materials Data on GaSb 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: 10.17188/1696348
title: Materials Data on Se2NO6 by Materials Project

description: NO2(SeO2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four aminohydroperoxide molecules and four SeO2 ribbons oriented in the (1, 0, 0) direction. In each SeO2 ribbon, there are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.88 Å. In the second Se site, Se is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.63–1.91 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Se atoms. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Se atoms.
DOI: 10.17188/1696350
title: Materials Data on Li6MnNi7O16 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: 10.17188/1696351
title: Materials Data on Hf2TcIr by Materials Project

description: Hf2TcIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2TcIr ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Tc and one Ir atom. The Hf–Tc bond length is 2.37 Å. The Hf–Ir bond length is 2.43 Å. Tc is bonded in a linear geometry to two equivalent Hf atoms. Ir is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1696352
title: Materials Data on ZnGa2(TeO3)4 by Materials Project

description: ZnGa2(TeO3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Zn–O bond lengths are 1.95 Å. Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Ga–O bond length. Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one Te4+ atom.
DOI: 10.17188/1696353
title: Materials Data on Ba6Gd2Ga4O15 by Materials Project

description: Ba6Gd2Ga4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.43 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GdO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–34°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Gd3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Gd3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Gd3+, and one Ga3+ atom.
DOI: 10.17188/1696354
title: Materials Data on MoN2O3F2 by Materials Project

description: (Mo(OF)2)2N2(NO)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four nitroxyl molecules, and four Mo(OF)2 clusters. In each Mo(OF)2 cluster, Mo6+ is bonded in a distorted tetrahedral geometry to two O2- and two F1- atoms. There is one shorter (1.71 Å) and one longer (1.74 Å) Mo–O bond length. There is one shorter (1.89 Å) and one longer (1.92 Å) Mo–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1696355
title: Materials Data on NaFe(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: 10.17188/1696356
title: Materials Data on CePu3 by Materials Project

description: Pu3Ce is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Ce atoms to form distorted PuCe4Pu8 cuboctahedra that share corners with four equivalent CePu12 cuboctahedra, corners with fourteen PuCe4Pu8 cuboctahedra, edges with six equivalent CePu12 cuboctahedra, edges with twelve PuCe4Pu8 cuboctahedra, faces with four equivalent CePu12 cuboctahedra, and faces with sixteen PuCe4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.24–3.43 Å. There are two shorter (3.27 Å) and two longer (3.39 Å) Pu–Ce bond lengths. In the second Pu site, Pu is bonded to eight Pu and four equivalent Ce atoms to form distorted PuCe4Pu8 cuboctahedra that share corners with four equivalent CePu12 cuboctahedra, corners with fourteen PuCe4Pu8 cuboctahedra, edges with six equivalent CePu12 cuboctahedra, edges with twelve PuCe4Pu8 cuboctahedra, faces with four equivalent CePu12 cuboctahedra, and faces with sixteen PuCe4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.23–3.44 Å. There are two shorter (3.27 Å) and two longer (3.37 Å) Pu–Ce bond lengths. In the third Pu site, Pu is bonded to eight Pu and four equivalent Ce atoms to form distorted PuCe4Pu8 cuboctahedra that share corners with four equivalent CePu12 cuboctahedra, corners with fourteen PuCe4Pu8 cuboctahedra, edges with six equivalent CePu12 cuboctahedra, edges with twelve PuCe4Pu8 cuboctahedra, faces with four equivalent CePu12 cuboctahedra, and faces with sixteen PuCe4Pu8 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.37 Å) Pu–Ce bond lengths. Ce is bonded to twelve Pu atoms to form CePu12 cuboctahedra that share corners with six equivalent CePu12 cuboctahedra, corners with twelve PuCe4Pu8 cuboctahedra, edges with eighteen PuCe4Pu8 cuboctahedra, faces with eight equivalent CePu12 cuboctahedra, and faces with twelve PuCe4Pu8 cuboctahedra.
DOI: 10.17188/1696357
title: Materials Data on Mn(NbSe2)3 by Materials Project

description: Mn(NbSe2)3 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent MnSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one MnSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.61 Å) and three longer (2.63 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent MnSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–Se bond lengths are 2.63 Å. Mn2+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Mn–Se bond lengths are 2.43 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Mn2+ atom.
DOI: 10.17188/1696358
title: Materials Data on Sr10P6BrO24F by Materials Project

description: Sr10P6O24BrF crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.62 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.88 Å. The Sr–Br bond length is 2.97 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2-, one Br1-, and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.57–2.95 Å. The Sr–Br bond length is 3.46 Å. The Sr–F bond length is 2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.41 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.24 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. Br1- is bonded in a 3-coordinate geometry to six Sr2+, six O2-, and one F1- atom. The Br–F bond length is 3.13 Å. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ and one Br1- atom.
DOI: 10.17188/1696359
title: Materials Data on ZnCu(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: 10.17188/1696360
title: Materials Data on MoPO5 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: 10.17188/1696361
title: Materials Data on Na3La(AsO4)2 by Materials Project

description: Na3La(AsO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are one shorter (2.13 Å) and six longer (3.00 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.95 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All La–O bond lengths are 2.36 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.67 Å) and three longer (1.74 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one La3+, and one As5+ atom.
DOI: 10.17188/1696362
title: Materials Data on Li2MnCl4 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: 10.17188/1696363
title: Materials Data on ZrGaCo by Materials Project

description: ZrCoGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Co and six equivalent Ga atoms. There are four shorter (2.70 Å) and one longer (2.80 Å) Zr–Co bond lengths. There are two shorter (2.87 Å) and four longer (2.97 Å) Zr–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Co–Ga bond lengths are 2.61 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Co atoms.