cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672113
title: Materials Data on Mg6SnC by Materials Project

description: MgMg5SnC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two magnesium molecules, two methane molecules, and one Mg5Sn framework. In the Mg5Sn framework, there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sn atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sn atoms. Both Mg–Sn bond lengths are 3.05 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Sn atoms. Both Mg–Sn bond lengths are 2.98 Å. Sn is bonded in a distorted q6 geometry to ten Mg atoms.
DOI: 10.17188/1672114
title: Materials Data on KMg6CO8 by Materials Project

description: KMg6CO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with four equivalent KO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.40 Å) and two longer (2.65 Å) K–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent KO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.40 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.40 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent KO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Mg–O bond distances ranging from 1.92–2.49 Å. C3+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four equivalent Mg2+, and one C3+ atom. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with four equivalent OK2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to two equivalent K1+ and four Mg2+ atoms to form OK2Mg4 octahedra that share corners with four equivalent OK2Mg4 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Mg2+ atoms.
DOI: 10.17188/1672117
title: Materials Data on Mg3ZnO4 by Materials Project

description: Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Zn2+ atoms to form OMg4Zn2 octahedra that share corners with six equivalent OMg4Zn2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.14 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OMg4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OMg4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1672121
title: Materials Data on CaMg by Materials Project

description: MgCa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa6Mg6 cuboctahedra. All Ca–Ca bond lengths are 3.67 Å. All Ca–Mg bond lengths are 3.52 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.
DOI: 10.17188/1672123
title: Materials Data on Mg6SnMo by Materials Project

description: Mg6MoSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Mo, and two equivalent Sn atoms to form distorted MgMg8Sn2Mo2 cuboctahedra that share corners with four equivalent MoMg10Sn2 cuboctahedra, corners with four equivalent SnMg10Mo2 cuboctahedra, corners with ten equivalent MgMg8Sn2Mo2 cuboctahedra, edges with two equivalent MoMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Mo2 cuboctahedra, edges with six MgMg8Sn2Mo2 cuboctahedra, faces with two equivalent MoMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Mo2 cuboctahedra, and faces with six MgMg8Sn2Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.12 Å. There are one shorter (3.09 Å) and one longer (3.11 Å) Mg–Mo bond lengths. Both Mg–Sn bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mo, and two equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 2.82–3.24 Å. Both Mg–Mo bond lengths are 3.04 Å. Both Mg–Sn bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with six equivalent MgMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Mo2 cuboctahedra, edges with eight equivalent MgMg8Sn2Mo2 cuboctahedra, faces with two equivalent SnMg10Mo2 cuboctahedra, faces with six MgMg8Sn2Mo2 cuboctahedra, and faces with six equivalent MoMg10Sn2 cuboctahedra. Both Mg–Mg bond lengths are 2.99 Å. Both Mg–Sn bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.05 Å. Mo is bonded to ten Mg and two equivalent Sn atoms to form MoMg10Sn2 cuboctahedra that share corners with four equivalent SnMg10Mo2 cuboctahedra, corners with six equivalent MoMg10Sn2 cuboctahedra, corners with eight equivalent MgMg8Sn2Mo2 cuboctahedra, edges with two equivalent SnMg10Mo2 cuboctahedra, edges with four equivalent MgMg8Sn2Mo2 cuboctahedra, faces with two equivalent MoMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Mo2 cuboctahedra, and faces with ten MgMg8Sn2Mo2 cuboctahedra. Both Mo–Sn bond lengths are 2.99 Å. Sn is bonded to ten Mg and two equivalent Mo atoms to form SnMg10Mo2 cuboctahedra that share corners with four equivalent MoMg10Sn2 cuboctahedra, corners with six equivalent SnMg10Mo2 cuboctahedra, corners with eight equivalent MgMg8Sn2Mo2 cuboctahedra, edges with two equivalent MoMg10Sn2 cuboctahedra, edges with eight MgMg8Sn2Mo2 cuboctahedra, faces with two equivalent MoMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Mo2 cuboctahedra, and faces with six MgMg8Sn2Mo2 cuboctahedra.
DOI: 10.17188/1672126
title: Materials Data on CeMg5 by Materials Project

description: Mg5Ce is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fourteen MgCe3Mg9 cuboctahedra. There are three shorter (3.16 Å) and six longer (3.18 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.42 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgCe3Mg9 cuboctahedra, a faceface with one CeCe6Mg6 cuboctahedra, and faces with nineteen MgCe3Mg9 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgCe3Mg9 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgCe3Mg9 cuboctahedra, a faceface with one CeCe6Mg6 cuboctahedra, and faces with nineteen MgCe3Mg9 cuboctahedra. There are three shorter (3.16 Å) and six longer (3.18 Å) Mg–Mg bond lengths. Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe3Mg9 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fourteen MgCe3Mg9 cuboctahedra. All Ce–Ce bond lengths are 3.18 Å.
DOI: 10.17188/1672129
title: Materials Data on Na2MnN2 by Materials Project

description: Na2MnN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are one shorter (2.41 Å) and two longer (2.51 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.53–2.81 Å. Mn4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.62–1.76 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Mn4+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom.
DOI: 10.17188/1672132
title: Materials Data on Ca3(MoN2)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: 10.17188/1672134
title: Materials Data on CaMn3(CO)6 by Materials Project

description: (Mn)2Ca(CO)2MnC2(CO2)2 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one calcium,methanolate molecule; two carbon dioxide molecules; one dimethylmanganese molecule; and two manganese molecules.
DOI: 10.17188/1672135
title: Materials Data on ZrPt8 by Materials Project

description: Pt8Zr crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two Pt8Zr ribbons oriented in the (0, 0, 1) direction. Zr4+ is bonded to twelve Pt+0.50- atoms to form face-sharing ZrPt12 cuboctahedra. All Zr–Pt bond lengths are 2.83 Å. There are two inequivalent Pt+0.50- sites. In the first Pt+0.50- site, Pt+0.50- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the second Pt+0.50- site, Pt+0.50- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1672137
title: Materials Data on K7Be12(PO4)12 by Materials Project

description: K7Be12(PO4)12 crystallizes in the cubic I23 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent O atoms to form distorted KO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with four equivalent PO4 tetrahedra. All K–O bond lengths are 2.68 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 3.01–3.29 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one KO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO4 tetrahedra and corners with four equivalent BeO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Be, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Be, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Be, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Be, and one P atom.
DOI: 10.17188/1672138
title: Materials Data on Cs2RbSbCl6 by Materials Project

description: Cs2RbSbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent SbCl6 octahedra. All Cs–Cl bond lengths are 4.11 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent SbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.13 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.67 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Sb3+ atom.
DOI: 10.17188/1672154
title: Materials Data on U3Cu3Sb4 by Materials Project

description: U3Cu3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U3+ is bonded in a 12-coordinate geometry to four equivalent Cu1+ and eight equivalent Sb3- atoms. All U–Cu bond lengths are 2.90 Å. There are four shorter (3.25 Å) and four longer (3.31 Å) U–Sb bond lengths. Cu1+ is bonded in a 4-coordinate geometry to four equivalent U3+ and four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.66 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent U3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1672155
title: Materials Data on K6Na2Te2PtO26 by Materials Project

description: K6Na2PtTe2O26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.24 Å. In the second K site, K is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of K–O bond distances ranging from 2.73–3.32 Å. In the third K site, K is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.57–2.94 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.62 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share edges with two equivalent TeO6 octahedra. There is two shorter (1.84 Å) and four longer (2.03 Å) Pt–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share an edgeedge with one PtO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two K and one Te atom. In the second O site, O is bonded in a 4-coordinate geometry to three K and one Na atom. In the third O site, O is bonded in a 5-coordinate geometry to three K, one Na, and one O atom. The O–O bond length is 1.26 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one Na atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Na atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Pt atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Pt, and one Te atom. In the eighth O site, O is bonded in a single-bond geometry to one K and one Te atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two K and one Te atom.
DOI: 10.17188/1672156
title: Materials Data on Li3Mn2CoO6 by Materials Project

description: Li3Mn2CoO6 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are two shorter (2.11 Å) and four longer (2.21 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (2.09 Å) and two longer (2.18 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.50+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.50+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1672157
title: Materials Data on Er5Ru2 by Materials Project

description: Er5Ru2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of Er–Ru bond distances ranging from 2.73–3.35 Å. In the second Er site, Er is bonded to four equivalent Ru atoms to form distorted edge-sharing ErRu4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.91 Å) Er–Ru bond lengths. In the third Er site, Er is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Er–Ru bond distances ranging from 2.82–3.00 Å. Ru is bonded in a 7-coordinate geometry to eight Er atoms.
DOI: 10.17188/1672158
title: Materials Data on Li5Cr2Co3O10 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: 10.17188/1672159
title: Materials Data on Mn6O5F7 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: 10.17188/1672160
title: Materials Data on SrNiO3 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: 10.17188/1672161
title: Materials Data on Y2Mg by Materials Project

description: MgY2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form distorted MgY9Mg3 cuboctahedra that share corners with nine equivalent MgY9Mg3 cuboctahedra, corners with nine equivalent YY6Mg6 cuboctahedra, edges with six equivalent MgY9Mg3 cuboctahedra, edges with twelve YY8Mg4 cuboctahedra, faces with five equivalent MgY9Mg3 cuboctahedra, and faces with fifteen YY8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.49 Å. There are six shorter (3.45 Å) and three longer (3.49 Å) Mg–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.44–3.60 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.44–3.60 Å. In the third Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. Both Y–Y bond lengths are 3.50 Å. In the fourth Y site, Y is bonded to six equivalent Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with eighteen equivalent MgY9Mg3 cuboctahedra, edges with eighteen YY8Mg4 cuboctahedra, faces with six equivalent MgY9Mg3 cuboctahedra, and faces with fourteen YY8Mg4 cuboctahedra.