cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687950
title: Materials Data on Te2W(NO4)2 by Materials Project

description: (WTe2O7)2N2(NO)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two ammonia molecules; two nitroxyl molecules; and one WTe2O7 sheet oriented in the (1, 0, 0) direction. In the WTe2O7 sheet, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one TeO4 trigonal pyramid and an edgeedge with one TeO4 trigonal pyramid. There are a spread of W–O bond distances ranging from 1.76–2.22 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.97 Å. In the second Te4+ site, Te4+ is bonded to four O2- atoms to form distorted TeO4 trigonal pyramids that share a cornercorner with one WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Te–O bond distances ranging from 1.89–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one W6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms.
DOI: 10.17188/1687951
title: Materials Data on Li2Fe(WO4)2 by Materials Project

description: Li2Fe(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.37 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent FeO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of W–O bond distances ranging from 1.82–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+, one W6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OLi2FeW trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent W6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OLiFeW2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Fe2+ atom.
DOI: 10.17188/1687952
title: Materials Data on FeN3Cl5 by Materials Project

description: FeNCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeNCl4 clusters and four N2Cl clusters. In each FeNCl4 cluster, Fe2+ is bonded in a 5-coordinate geometry to one N1+ and four Cl1- atoms. The Fe–N bond length is 1.52 Å. There are a spread of Fe–Cl bond distances ranging from 2.17–2.22 Å. N1+ is bonded in a single-bond geometry to one Fe2+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.51 Å. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent N1+ atoms.
DOI: 10.17188/1687953
title: Materials Data on HIO4 by Materials Project

description: HIO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two I atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) O–I bond length. In the second O site, O is bonded in a water-like geometry to two I atoms. There are one shorter (1.94 Å) and one longer (2.08 Å) O–I bond lengths. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.80 Å. There are two inequivalent I sites. In the first I site, I is bonded to six O atoms to form distorted edge-sharing IO6 octahedra. In the second I site, I is bonded to six O atoms to form edge-sharing IO6 octahedra.
DOI: 10.17188/1687955
title: Materials Data on Cd4Si(SeS)3 by Materials Project

description: Cd4Si(SeS)3 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two Se2- and two S2- atoms to form CdSe2S2 tetrahedra that share corners with two equivalent SiSe3S tetrahedra and corners with two equivalent CdSeS3 trigonal pyramids. There are one shorter (2.70 Å) and one longer (2.73 Å) Cd–Se bond lengths. There are one shorter (2.58 Å) and one longer (2.60 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to two Se2- and two S2- atoms. There are one shorter (2.74 Å) and one longer (2.78 Å) Cd–Se bond lengths. There are one shorter (2.58 Å) and one longer (2.61 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two Se2- and three S2- atoms. There are one shorter (2.82 Å) and one longer (3.27 Å) Cd–Se bond lengths. There are two shorter (2.62 Å) and one longer (2.65 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to one Se2- and three S2- atoms to form distorted CdSeS3 trigonal pyramids that share corners with two equivalent CdSe2S2 tetrahedra and corners with two equivalent SiSe3S tetrahedra. The Cd–Se bond length is 2.77 Å. There are two shorter (2.60 Å) and one longer (2.62 Å) Cd–S bond lengths. Si4+ is bonded to three Se2- and one S2- atom to form SiSe3S tetrahedra that share corners with two equivalent CdSe2S2 tetrahedra and corners with two equivalent CdSeS3 trigonal pyramids. There are a spread of Si–Se bond distances ranging from 2.27–2.29 Å. The Si–S bond length is 2.14 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cd2+ and one Si4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Cd2+ and one Si4+ atom. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.
DOI: 10.17188/1687956
title: Materials Data on CaTi2O6 by Materials Project

description: CaTi2O6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ca–O bond lengths are 2.37 Å. Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ti–O bond lengths are 1.97 Å. O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms.
DOI: 10.17188/1687957
title: Materials Data on KEuF4 by Materials Project

description: KEuF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.62–2.76 Å. Eu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Eu–F bond distances ranging from 2.31–2.51 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+ and two equivalent Eu3+ atoms to form distorted FK2Eu2 tetrahedra that share corners with ten FK2Eu2 tetrahedra and an edgeedge with one FKEu3 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Eu3+ atoms. In the third F1- site, F1- is bonded to one K1+ and three equivalent Eu3+ atoms to form FKEu3 tetrahedra that share corners with eight FK2Eu2 tetrahedra and edges with three FKEu3 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Eu3+ atom.
DOI: 10.17188/1687958
title: Materials Data on Pr2Si2PbS8 by Materials Project

description: Pr2PbSi2S8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.14 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.21 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.49 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.14 Å) Si–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Pr3+, one Pb2+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Pr3+, one Pb2+, and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Pr3+, two equivalent Pb2+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+, one Pb2+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Pr3+, one Pb2+, and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pr3+, one Pb2+, and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Pr3+, one Pb2+, and one Si4+ atom.
DOI: 10.17188/1687959
title: Materials Data on Rb5Tm3Br12 by Materials Project

description: Rb5Tm3Br12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Br atoms. All Rb–Br bond lengths are 3.54 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Br atoms. There are a spread of Rb–Br bond distances ranging from 3.48–3.69 Å. Tm is bonded to six Br atoms to form edge-sharing TmBr6 octahedra. There are a spread of Tm–Br bond distances ranging from 2.80–2.90 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded to two equivalent Rb and two equivalent Tm atoms to form distorted corner-sharing BrRb2Tm2 trigonal pyramids. In the second Br site, Br is bonded in a 3-coordinate geometry to one Rb and two equivalent Tm atoms. In the third Br site, Br is bonded in a 5-coordinate geometry to four Rb and one Tm atom.
DOI: 10.17188/1687960
title: Materials Data on LiH2N by Materials Project

description: LiNH2 crystallizes in the tetragonal P4_2/ncm space group. The structure is two-dimensional and consists of two LiNH2 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent H1+ atoms. All Li–N bond lengths are 2.14 Å. All Li–H bond lengths are 2.23 Å. N3- is bonded in a distorted water-like geometry to four equivalent Li1+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.04 Å. H1+ is bonded in a single-bond geometry to two equivalent Li1+ and one N3- atom.
DOI: 10.17188/1687962
title: Materials Data on CaB2O9 by Materials Project

description: CaB2O9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaB2O9 sheet oriented in the (0, 0, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.46 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.48 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.63 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca and one B atom. 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 O atoms.
DOI: 10.17188/1687963
title: Materials Data on Er3Ni13B2 by Materials Project

description: Er3Ni13B2 crystallizes in the orthorhombic Cmmm 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 twelve Ni and six equivalent B atoms. There are four shorter (2.85 Å) and eight longer (2.86 Å) Er–Ni bond lengths. There are four shorter (2.83 Å) and two longer (2.85 Å) Er–B bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.84–3.25 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Er and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiEr4Ni8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Er and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiEr4Ni8 cuboctahedra. There are four shorter (2.43 Å) and two longer (2.45 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.47–2.85 Å. In the fourth Ni site, Ni is bonded in a distorted L-shaped geometry to four Er, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. In the fifth Ni site, Ni is bonded in a distorted L-shaped geometry to four Er, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six Ni atoms.
DOI: 10.17188/1687964
title: Materials Data on NaCrN2 by Materials Project

description: NaCrN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to four equivalent N3- atoms to form distorted NaN4 trigonal pyramids that share corners with eight equivalent CrN4 tetrahedra and corners with four equivalent NaN4 trigonal pyramids. All Na–N bond lengths are 2.50 Å. Cr5+ is bonded to four equivalent N3- atoms to form CrN4 tetrahedra that share corners with four equivalent CrN4 tetrahedra and corners with eight equivalent NaN4 trigonal pyramids. All Cr–N bond lengths are 1.78 Å. N3- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Cr5+ atoms.
DOI: 10.17188/1687966
title: Materials Data on Li3Mn(PO4)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: 10.17188/1687967
title: Materials Data on Cs2OsBrClF4 by Materials Project

description: Cs2OsBrClF4 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent Br1-, two equivalent Cl1-, and eight equivalent F1- atoms to form distorted CsBr2Cl2F8 cuboctahedra that share corners with twelve equivalent CsBr2Cl2F8 cuboctahedra, faces with six equivalent CsBr2Cl2F8 cuboctahedra, and faces with four equivalent OsBrClF4 octahedra. Both Cs–Br bond lengths are 3.65 Å. Both Cs–Cl bond lengths are 3.64 Å. All Cs–F bond lengths are 3.43 Å. Os4+ is bonded to one Br1-, one Cl1-, and four equivalent F1- atoms to form distorted OsBrClF4 octahedra that share faces with eight equivalent CsBr2Cl2F8 cuboctahedra. The Os–Br bond length is 2.51 Å. The Os–Cl bond length is 2.35 Å. All Os–F bond lengths are 1.97 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Os4+ atom. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Os4+ atom. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Os4+ atom.
DOI: 10.17188/1687968
title: Materials Data on Ta(NF2)3 by Materials Project

description: TaNF6N2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ammonia molecules and one TaNF6 ribbon oriented in the (1, 0, 0) direction. In the TaNF6 ribbon, Ta5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.89 Å) and two longer (2.03 Å) Ta–F bond length. N+0.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.77 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ta5+ and one N+0.33+ atom.
DOI: 10.17188/1687969
title: Materials Data on Y(CuSe)3 by Materials Project

description: Y(CuSe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Se2- atoms to form YSe6 octahedra that share corners with twelve equivalent CuSe4 tetrahedra, edges with three equivalent YSe6 octahedra, and edges with six equivalent CuSe4 tetrahedra. All Y–Se bond lengths are 2.88 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent YSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with two equivalent YSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. There are one shorter (2.45 Å) and three longer (2.51 Å) Cu–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to two equivalent Y3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1687970
title: Materials Data on MgZn2 by Materials Project

description: MgZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with eight equivalent MgMg2Zn10 cuboctahedra, edges with ten ZnMg6Zn6 cuboctahedra, faces with six equivalent MgMg2Zn10 cuboctahedra, and faces with fourteen ZnMg6Zn6 cuboctahedra. Both Mg–Mg bond lengths are 2.98 Å. There are a spread of Mg–Zn bond distances ranging from 2.84–2.89 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with seven equivalent MgMg2Zn10 cuboctahedra, edges with eleven equivalent ZnMg4Zn8 cuboctahedra, faces with six equivalent MgMg2Zn10 cuboctahedra, and faces with fourteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.83–2.98 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg6Zn6 cuboctahedra, faces with eight equivalent MgMg2Zn10 cuboctahedra, and faces with twelve ZnMg6Zn6 cuboctahedra. There are four shorter (2.90 Å) and two longer (2.98 Å) Zn–Zn bond lengths.
DOI: 10.17188/1687971
title: Materials Data on MgAl3 by Materials Project

description: Al3Mg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Al atoms to form MgAl12 cuboctahedra that share corners with six equivalent MgAl12 cuboctahedra, corners with twelve AlMg4Al8 cuboctahedra, edges with eighteen AlMg4Al8 cuboctahedra, faces with eight equivalent MgAl12 cuboctahedra, and faces with twelve AlMg4Al8 cuboctahedra. There are six shorter (2.91 Å) and six longer (2.99 Å) Mg–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with four equivalent MgAl12 cuboctahedra, corners with fourteen AlMg4Al8 cuboctahedra, edges with six equivalent MgAl12 cuboctahedra, edges with twelve AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with sixteen AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.83–2.99 Å. In the second Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with four equivalent MgAl12 cuboctahedra, corners with fourteen AlMg4Al8 cuboctahedra, edges with six equivalent MgAl12 cuboctahedra, edges with twelve AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with sixteen AlMg4Al8 cuboctahedra. Both Al–Al bond lengths are 2.94 Å. In the third Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with four equivalent MgAl12 cuboctahedra, corners with fourteen AlMg4Al8 cuboctahedra, edges with six equivalent MgAl12 cuboctahedra, edges with twelve AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with sixteen AlMg4Al8 cuboctahedra. There are one shorter (2.83 Å) and one longer (2.99 Å) Al–Al bond lengths.