cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708397
title: Materials Data on Li3VF6 by Materials Project

description: Li3VF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent VF6 octahedra. All Li–F bond lengths are 2.75 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.95 Å. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.93 Å. F1- is bonded in a linear geometry to five Li1+ and one V3+ atom.
DOI: 10.6084/m9.figshare.13681810.v1
title: Table S5

description: Table S5
DOI: 10.6084/m9.figshare.13681810
title: Table S5

description: Table S5
DOI: 10.17188/1708399
title: Materials Data on Li2AlVO4 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: 10.17188/1708400
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.20 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.02 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.04 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.45 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.51 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.63 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (2.38 Å) and one longer (2.43 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a distorted pentagonal planar geometry to one Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.
DOI: 10.17188/1708401
title: Materials Data on Rb3TlF6 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: 10.17188/1708402
title: Materials Data on UGaPt by Materials Project

description: UPtGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Pt and six Ga atoms. There are four shorter (2.94 Å) and one longer (2.98 Å) U–Pt bond lengths. There are two shorter (3.13 Å) and four longer (3.30 Å) U–Ga bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Pt and six Ga atoms. There are four shorter (2.94 Å) and one longer (2.97 Å) U–Pt bond lengths. There are two shorter (3.13 Å) and four longer (3.31 Å) U–Ga bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six U and three Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.71–2.73 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three U and six Ga atoms. All Pt–Ga bond lengths are 2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six U and four Pt atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six U and four Pt atoms.
DOI: 10.17188/1708403
title: Materials Data on LiMn2(PO4)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: 10.6084/m9.figshare.13681807
title: Table S4

description: Table S4
DOI: 10.17188/1708404
title: Materials Data on Ga2Co6C by Materials Project

description: Co6Ga2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to four equivalent Co, four equivalent Ga, and one C atom. All Co–Co bond lengths are 2.50 Å. All Co–Ga bond lengths are 2.63 Å. The Co–C bond length is 1.87 Å. In the second Co site, Co is bonded in a linear geometry to four equivalent Ga and two equivalent C atoms. All Co–Ga bond lengths are 2.62 Å. Both Co–C bond lengths are 1.86 Å. In the third Co site, Co is bonded to eight Co and four equivalent Ga atoms to form CoGa4Co8 cuboctahedra that share corners with four equivalent CoGa4Co8 cuboctahedra, corners with four equivalent CCo6 octahedra, edges with eight equivalent GaCo12 cuboctahedra, faces with four equivalent GaCo12 cuboctahedra, and faces with eight equivalent CoGa4Co8 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. All Co–Co bond lengths are 2.63 Å. All Co–Ga bond lengths are 2.53 Å. Ga is bonded to twelve Co atoms to form GaCo12 cuboctahedra that share corners with twelve equivalent GaCo12 cuboctahedra, edges with eight equivalent CoGa4Co8 cuboctahedra, faces with four equivalent CoGa4Co8 cuboctahedra, faces with six equivalent GaCo12 cuboctahedra, and faces with four equivalent CCo6 octahedra. C is bonded to six Co atoms to form CCo6 octahedra that share corners with eight equivalent CoGa4Co8 cuboctahedra, corners with four equivalent CCo6 octahedra, and faces with eight equivalent GaCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.6084/m9.figshare.13681807.v1
title: Table S4

description: Table S4
DOI: 10.17188/1708405
title: Materials Data on LiV4(PO4)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: 10.17188/1708408
title: Materials Data on Ho6Al43Mo4 by Materials Project

description: Ho6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Mo, and fifteen Al atoms. The Ho–Ho bond length is 3.42 Å. The Ho–Mo bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.07–3.44 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. In the second Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Ho and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.06 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one Mo, and six Al atoms. Both Al–Al bond lengths are 2.82 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of corner and face-sharing AlHo3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two Mo, and five Al atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å.
DOI: 10.17188/1708409
title: Materials Data on Ca16Mn14Al2O41 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: 10.6084/m9.figshare.13681801
title: Table S3

description: Table S3
DOI: 10.6084/m9.figshare.13681801.v1
title: Table S3

description: Table S3
DOI: 10.17188/1708410
title: Materials Data on Sr5ZnCd4 by Materials Project

description: Sr5Cd4Zn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Zn atoms. All Sr–Cd bond lengths are 3.54 Å. All Sr–Zn bond lengths are 3.45 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight Cd atoms. All Sr–Cd bond lengths are 3.50 Å. In the third Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Sr–Cd bond lengths are 3.50 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a body-centered cubic geometry to eight Sr atoms. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight Sr atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1708411
title: Materials Data on Li5Mn6(BO3)6 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: 10.17188/1708412
title: Materials Data on Ho2(CoNi)5 by Materials Project

description: Ho2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.83 Å) and two longer (2.86 Å) Ho–Co bond lengths. There are eight shorter (3.14 Å) and four longer (3.15 Å) Ho–Ni bond lengths. In the second Ho site, Ho is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of Ho–Co bond distances ranging from 2.81–3.15 Å. All Ho–Ni bond lengths are 3.14 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Ho, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.40 Å. All Co–Ni bond lengths are 2.44 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Ho and six Ni atoms. There are four shorter (2.42 Å) and two longer (2.43 Å) Co–Ni bond lengths. In the third Co site, Co is bonded to four equivalent Ho, four equivalent Co, and four equivalent Ni atoms to form CoHo4Co4Ni4 cuboctahedra that share corners with four equivalent CoHo4Co4Ni4 cuboctahedra, corners with twelve NiHo4Co5Ni3 cuboctahedra, edges with two equivalent CoHo4Co4Ni4 cuboctahedra, edges with eight equivalent NiHo4Co5Ni3 cuboctahedra, faces with two equivalent CoHo4Co4Ni4 cuboctahedra, and faces with eight equivalent NiHo4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.45 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ho, four equivalent Co, and four equivalent Ni atoms to form NiHo4Co4Ni4 cuboctahedra that share corners with four equivalent CoHo4Co4Ni4 cuboctahedra, corners with twelve NiHo4Co5Ni3 cuboctahedra, edges with ten NiHo4Co5Ni3 cuboctahedra, and faces with ten NiHo4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four Ho, five Co, and three Ni atoms to form NiHo4Co5Ni3 cuboctahedra that share corners with two equivalent CoHo4Co4Ni4 cuboctahedra, corners with fourteen NiHo4Co4Ni4 cuboctahedra, edges with two equivalent CoHo4Co4Ni4 cuboctahedra, edges with eight NiHo4Co4Ni4 cuboctahedra, faces with two equivalent CoHo4Co4Ni4 cuboctahedra, and faces with eight NiHo4Co4Ni4 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.46 Å) Ni–Ni bond lengths.
DOI: 10.6084/m9.figshare.13681798.v1
title: Table S2

description: Table S2
DOI: 10.6084/m9.figshare.13681798
title: Table S2

description: Table S2
DOI: 10.17188/1708415
title: Materials Data on P2PbO8 by Materials Project

description: PbP2O8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one PbP2O8 ribbon oriented in the (1, 0, 0) direction. Pb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Pb–O bond distances ranging from 1.63–2.47 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 5-coordinate geometry to five O atoms. There are a spread of P–O bond distances ranging from 1.45–2.21 Å. In the second P site, P is bonded in a 2-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.05–2.32 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Pb and one P atom. In the second O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 1.63 Å. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent P and one O atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Pb atom.
DOI: 10.17188/1708416
title: Materials Data on Na2Dy2B2TeO10 by Materials Project

description: Na2Dy2B2TeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.97 Å. Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.47 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Dy3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Dy3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Dy3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Dy3+, and one Te6+ atom.
DOI: 10.17188/1708417
title: Materials Data on SrCdAu2 by Materials Project

description: SrAu2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrAu2Cd ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to two equivalent Au atoms. Both Sr–Au bond lengths are 2.87 Å. Au is bonded in a linear geometry to one Sr and one Cd atom. The Au–Cd bond length is 2.92 Å. Cd is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1708418
title: Materials Data on NaRuN by Materials Project

description: NaRuN crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are three shorter (2.73 Å) and one longer (3.01 Å) Na–N bond lengths. Ru2+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Ru–N bond lengths are 1.92 Å. N3- is bonded in a 3-coordinate geometry to four equivalent Na1+ and three equivalent Ru2+ atoms.
DOI: 10.17188/1708419
title: Materials Data on Cs2CuBr4 by Materials Project

description: Cs2CuBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.80–4.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.68–4.16 Å. Cu2+ is bonded in a distorted tetrahedral geometry to four Br1- atoms. There are two shorter (2.40 Å) and two longer (2.42 Å) Cu–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom.
DOI: 10.17188/1708420
title: Materials Data on NaLaS2 by Materials Project

description: NaLaS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent LaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Na–S bond lengths are 3.01 Å. La3+ is bonded to six equivalent S2- atoms to form LaS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All La–S bond lengths are 2.90 Å. S2- is bonded to three equivalent Na1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing SNa3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1708421
title: Materials Data on Zr4CuSb7 by Materials Project

description: Zr4CuSb7 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are four inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 9-coordinate geometry to nine Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 3.02–3.11 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.20 Å. In the third Zr+3.50+ site, Zr+3.50+ is bonded in a distorted pentagonal bipyramidal geometry to seven Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.09 Å. In the fourth Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.12 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four Sb+2.14- atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Sb bond lengths. There are six inequivalent Sb+2.14- sites. In the first Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the second Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four Zr+3.50+, one Cu1+, and three Sb+2.14- atoms. There are two shorter (3.03 Å) and one longer (3.04 Å) Sb–Sb bond lengths. In the third Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the fourth Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the fifth Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the sixth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four Zr+3.50+, two equivalent Cu1+, and two equivalent Sb+2.14- atoms.
DOI: 10.6084/m9.figshare.13681795
title: Table S1

description: Table S1
DOI: 10.6084/m9.figshare.13681795.v1
title: Table S1

description: Table S1
DOI: 10.17188/1708422
title: Materials Data on Rb5Si2NiO8 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: 10.17188/1708423
title: Materials Data on Mn3(O2F)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: 10.17188/1708425
title: Materials Data on Er6GaNi2 by Materials Project

description: Er6Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two Ni and two Ga atoms. There are one shorter (2.76 Å) and one longer (3.17 Å) Er–Ni bond lengths. There are one shorter (2.98 Å) and one longer (3.20 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three Ni and one Ga atom. There are one shorter (2.70 Å) and two longer (2.85 Å) Er–Ni bond lengths. The Er–Ga bond length is 3.32 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to three Ni and two Ga atoms. There are two shorter (2.90 Å) and one longer (3.11 Å) Er–Ni bond lengths. There are one shorter (3.14 Å) and one longer (3.62 Å) Er–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.40 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Er atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Er atoms.