cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758541
title: Materials Data on CrH10SO9 by Materials Project

description: CrH10SO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.07–2.46 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.58 Å. There are ten 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.
DOI: 10.17188/1758542
title: Materials Data on LiCoPO4 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: 10.17188/1758543
title: Materials Data on PtAu by Materials Project

description: PtAu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Au2+ atoms to form a mixture of face, edge, and corner-sharing PtPt6Au6 cuboctahedra. All Pt–Pt bond lengths are 2.87 Å. All Pt–Au bond lengths are 2.88 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Au2+ atoms to form PtPt10Au6 cuboctahedra that share corners with twelve PtPt6Au6 cuboctahedra, edges with sixteen PtPt6Au6 cuboctahedra, and faces with sixteen equivalent PtPt10Au6 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.87–5.74 Å. All Pt–Au bond lengths are 2.88 Å. There are three inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms. In the second Au2+ site, Au2+ is bonded in a 6-coordinate geometry to six Pt2- atoms. All Au–Pt bond lengths are 2.88 Å. In the third Au2+ site, Au2+ is bonded in a 6-coordinate geometry to six Pt2- atoms.
DOI: 10.17188/1758545
title: Materials Data on SrEuSeS by Materials Project

description: SrEuSeS is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sr2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form SrSe3S3 octahedra that share corners with six equivalent EuSe3S3 octahedra, edges with six equivalent SrSe3S3 octahedra, and edges with six equivalent EuSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Sr–Se bond lengths are 3.13 Å. All Sr–S bond lengths are 3.05 Å. Eu2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form EuSe3S3 octahedra that share corners with six equivalent SrSe3S3 octahedra, edges with six equivalent SrSe3S3 octahedra, and edges with six equivalent EuSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Eu–Se bond lengths are 3.08 Å. All Eu–S bond lengths are 3.00 Å. Se2- is bonded to three equivalent Sr2+ and three equivalent Eu2+ atoms to form SeSr3Eu3 octahedra that share corners with six equivalent SSr3Eu3 octahedra, edges with six equivalent SeSr3Eu3 octahedra, and edges with six equivalent SSr3Eu3 octahedra. The corner-sharing octahedral tilt angles are 2°. S2- is bonded to three equivalent Sr2+ and three equivalent Eu2+ atoms to form SSr3Eu3 octahedra that share corners with six equivalent SeSr3Eu3 octahedra, edges with six equivalent SeSr3Eu3 octahedra, and edges with six equivalent SSr3Eu3 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1758546
title: Materials Data on PrTl(SO5)2 by Materials Project

description: PrTl(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.99 Å. Tl is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.69 Å) and one longer (2.70 Å) Tl–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pr, one Tl, and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a water-like geometry to one Pr and one S atom. In the fourth O site, O is bonded in a linear geometry to one Pr and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pr and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Pr and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Pr and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Pr, one Tl, and one S atom.
DOI: 10.17188/1758547
title: Materials Data on MnNi5N4 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: 10.17188/1758548
title: Materials Data on CaRhN2 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: 10.17188/1758549
title: Materials Data on Ba(FeSb3)4 by Materials Project

description: BaFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Sb1- atoms to form BaSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Ba–Sb bond lengths are 3.47 Å. Fe+2.50+ is bonded to six equivalent Sb1- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent BaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Fe–Sb bond lengths are 2.58 Å. Sb1- is bonded in a 2-coordinate geometry to one Ba2+, two equivalent Fe+2.50+, and two equivalent Sb1- atoms. There are one shorter (3.00 Å) and one longer (3.02 Å) Sb–Sb bond lengths.
DOI: 10.17188/1758550
title: Materials Data on PN2O4F by Materials Project

description: NOPNO3F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules and four PNO3F clusters. In each PNO3F cluster, P5+ is bonded in a distorted trigonal pyramidal geometry to three O2- and one F1- atom. There is two shorter (1.47 Å) and one longer (2.17 Å) P–O bond length. The P–F bond length is 1.58 Å. N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1758551
title: Materials Data on Ca7CrN6 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: 10.17188/1758552
title: Materials Data on KSO6 by Materials Project

description: KSO6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two KSO6 sheets oriented in the (1, 0, 0) direction. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.83–3.23 Å. S is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.86 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one S, and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom.
DOI: 10.17188/1758553
title: Materials Data on KB3SeO7 by Materials Project

description: KB3SeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.09 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Se4+ atom.
DOI: 10.17188/1758554
title: Materials Data on Cs5Th(PS4)3 by Materials Project

description: Cs5Th(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.38–3.90 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.18 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.08 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.97 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.87–3.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.00 Å) and three longer (2.07 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Th4+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Th4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+, one Th4+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.
DOI: 10.17188/1758555
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form edge-sharing CeSe6 octahedra. All Ce–Se bond lengths are 2.87 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1758556
title: Materials Data on Li7Fe3O8 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: 10.17188/1758557
title: Materials Data on YbI2O by Materials Project

description: YbOI2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a distorted water-like geometry to two equivalent O and three equivalent I atoms. There are one shorter (2.20 Å) and one longer (2.21 Å) Yb–O bond lengths. All Yb–I bond lengths are 3.33 Å. O is bonded in a distorted trigonal planar geometry to two equivalent Yb and one I atom. The O–I bond length is 2.06 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted single-bond geometry to one O atom. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Yb atoms.
DOI: 10.17188/1758558
title: Materials Data on PNO3 by Materials Project

description: PO3N crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight phosphonic acid molecules.
DOI: 10.17188/1758559
title: Materials Data on Li9Mn2Co5O16 by Materials Project

description: Li9Mn2Co5O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Co+2.80+ and six O2- atoms. There are one shorter (2.18 Å) and one longer (2.21 Å) Li–Co bond lengths. There are a spread of Li–O bond distances ranging from 1.91–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Co+2.80+ and three O2- atoms. The Li–Co bond length is 2.20 Å. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Co+2.80+ and five O2- atoms. The Li–Co bond length is 2.21 Å. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Co+2.80+ and four O2- atoms. The Li–Co bond length is 2.18 Å. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.22 Å) Li–O bond lengths. Mn+4.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. There are three inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.34 Å. In the second Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.37 Å. In the third Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two equivalent Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.97–2.36 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co+2.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Co+2.80+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co+2.80+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Co+2.80+ atoms.
DOI: 10.17188/1758560
title: Materials Data on ErAlNi by Materials Project

description: AlNiEr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Ni, and seven Al atoms. There are two shorter (3.24 Å) and one longer (3.26 Å) Er–Er bond lengths. There are a spread of Er–Ni bond distances ranging from 2.93–3.19 Å. There are a spread of Er–Al bond distances ranging from 3.11–3.19 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Ni, and five Al atoms. The Er–Er bond length is 2.98 Å. There are a spread of Er–Ni bond distances ranging from 3.03–3.12 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Er and six Al atoms to form NiEr6Al6 cuboctahedra that share corners with four equivalent AlEr6Al2Ni4 cuboctahedra, corners with fourteen NiEr6Al6 cuboctahedra, edges with six NiEr6Al6 cuboctahedra, faces with four equivalent NiEr6Al2Ni4 cuboctahedra, and faces with fourteen AlEr6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.61–2.71 Å. In the second Ni site, Ni is bonded to six Er, four Ni, and two equivalent Al atoms to form distorted NiEr6Al2Ni4 cuboctahedra that share corners with eight NiEr6Al6 cuboctahedra, corners with ten AlEr6Al2Ni4 cuboctahedra, edges with two equivalent NiEr6Al2Ni4 cuboctahedra, edges with four equivalent AlEr6Al4Ni2 cuboctahedra, faces with eight AlEr6Al2Ni4 cuboctahedra, and faces with ten NiEr6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.64–2.71 Å. Both Ni–Al bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to six Er, four equivalent Ni, and two equivalent Al atoms to form distorted NiEr6Al2Ni4 cuboctahedra that share corners with six NiEr6Al6 cuboctahedra, corners with twelve AlEr6Al2Ni4 cuboctahedra, edges with six NiEr6Al6 cuboctahedra, faces with eight equivalent NiEr6Al2Ni4 cuboctahedra, and faces with ten AlEr6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Er, four Ni, and two equivalent Al atoms to form distorted AlEr6Al2Ni4 cuboctahedra that share corners with four equivalent AlEr6Al4Ni2 cuboctahedra, corners with eight NiEr6Al6 cuboctahedra, edges with six equivalent AlEr6Al2Ni4 cuboctahedra, faces with eight AlEr6Al2Ni4 cuboctahedra, and faces with twelve NiEr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded to six Er, two equivalent Ni, and four Al atoms to form distorted AlEr6Al4Ni2 cuboctahedra that share corners with eight AlEr6Al2Ni4 cuboctahedra, corners with ten NiEr6Al2Ni4 cuboctahedra, edges with two equivalent AlEr6Al4Ni2 cuboctahedra, edges with four equivalent NiEr6Al2Ni4 cuboctahedra, faces with eight NiEr6Al6 cuboctahedra, and faces with ten AlEr6Al2Ni4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.74 Å) Al–Al bond lengths.