cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749002
title: Materials Data on CaNiGeH by Materials Project

description: CaNiGeH crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four equivalent Ge and four equivalent H atoms. All Ca–Ge bond lengths are 3.21 Å. All Ca–H bond lengths are 2.33 Å. Ni is bonded to four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing NiGe4 tetrahedra. All Ni–Ge bond lengths are 2.35 Å. Ge is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Ni atoms. H is bonded to four equivalent Ca atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra.
DOI: 10.17188/1749003
title: Materials Data on CsErMnSe3 by Materials Project

description: CsErMnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–3.95 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent ErSe6 octahedra, edges with two equivalent ErSe6 octahedra, and edges with four equivalent MnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are four shorter (2.88 Å) and two longer (2.89 Å) Er–Se bond lengths. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are two shorter (2.49 Å) and two longer (2.58 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Er3+, and one Mn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1749006
title: Materials Data on CsRbO3 by Materials Project

description: CsRbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to six equivalent O atoms to form CsO6 octahedra that share corners with six equivalent CsO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–O bond lengths are 2.28 Å. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent CsO6 octahedra. All Rb–O bond lengths are 3.22 Å. O is bonded in a distorted linear geometry to two equivalent Cs and four equivalent Rb atoms.
DOI: 10.17188/1749007
title: Materials Data on Rb2InAgCl6 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: 10.17188/1749008
title: Materials Data on ThFeCo4 by Materials Project

description: ThFeCo4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Co atoms. All Th–Fe bond lengths are 2.89 Å. There are three shorter (2.89 Å) and twelve longer (3.20 Å) Th–Co bond lengths. Fe is bonded to three equivalent Th and nine Co atoms to form distorted FeTh3Co9 cuboctahedra that share corners with twenty-one CoTh3Fe3Co6 cuboctahedra, edges with six equivalent FeTh3Co9 cuboctahedra, faces with two equivalent FeTh3Co9 cuboctahedra, and faces with twenty-one CoTh3Fe3Co6 cuboctahedra. There are six shorter (2.47 Å) and three longer (2.89 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Th, three equivalent Fe, and six equivalent Co atoms to form distorted CoTh3Fe3Co6 cuboctahedra that share corners with nine equivalent FeTh3Co9 cuboctahedra, corners with twelve equivalent CoTh4Fe2Co6 cuboctahedra, edges with six equivalent CoTh3Fe3Co6 cuboctahedra, faces with three equivalent FeTh3Co9 cuboctahedra, and faces with twenty CoTh3Fe3Co6 cuboctahedra. All Co–Co bond lengths are 2.46 Å. In the second Co site, Co is bonded to four equivalent Th, two equivalent Fe, and six Co atoms to form CoTh4Fe2Co6 cuboctahedra that share corners with four equivalent FeTh3Co9 cuboctahedra, corners with twenty CoTh3Fe3Co6 cuboctahedra, edges with ten equivalent CoTh4Fe2Co6 cuboctahedra, faces with six equivalent FeTh3Co9 cuboctahedra, and faces with sixteen CoTh3Fe3Co6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.52 Å) Co–Co bond lengths.
DOI: 10.17188/1749009
title: Materials Data on Sr2SbN3 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: 10.17188/1749010
title: Materials Data on Fe3Sb by Materials Project

description: Fe3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.98 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. In the second Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. Both Fe–Fe bond lengths are 2.62 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. In the third Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.98 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. Sb is bonded to twelve Fe atoms to form SbFe12 cuboctahedra that share corners with six equivalent SbFe12 cuboctahedra, corners with twelve FeFe8Sb4 cuboctahedra, edges with eighteen FeFe8Sb4 cuboctahedra, faces with eight equivalent SbFe12 cuboctahedra, and faces with twelve FeFe8Sb4 cuboctahedra.
DOI: 10.17188/1749011
title: Materials Data on Ba2Tm2CuPtO8 by Materials Project

description: Ba2Tm2PtCuO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.24 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.27–2.40 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one TmO7 pentagonal bipyramid, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Tm–O bond distances ranging from 2.22–2.45 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent TmO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two TmO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.10 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent TmO7 pentagonal bipyramids, and edges with three TmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Tm3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing OBa3TmCuPt octahedra. The corner-sharing octahedra tilt angles range from 55–68°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Tm3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pt5+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded to three Ba2+, two Tm3+, and one Pt5+ atom to form a mixture of distorted face and corner-sharing OBa3Tm2Pt octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Tm3+, and one Pt5+ atom.
DOI: 10.17188/1749012
title: Materials Data on Dy4Ga16Co3 by Materials Project

description: Dy4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with eight equivalent DyGa12 cuboctahedra, edges with two equivalent GaDy4Ga8 cuboctahedra, faces with two equivalent GaDy4Ga8 cuboctahedra, faces with five equivalent DyGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Dy–Ga bond distances ranging from 3.00–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.43 Å) Co–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.97 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. Both Ga–Dy bond lengths are 3.00 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.02 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Dy, one Co, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent DyGa12 cuboctahedra, a faceface with one GaDy4Ga8 cuboctahedra, and faces with four equivalent DyGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Dy, one Co, and four Ga atoms.
DOI: 10.17188/1749013
title: Materials Data on V2OF5 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: 10.17188/1749014
title: Materials Data on Sm3ZrSb5 by Materials Project

description: Sm3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Sm–Sb bond distances ranging from 3.20–3.35 Å. Zr4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.97 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge, corner, and face-sharing SbSm5Zr2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Sm3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.17 Å.
DOI: 10.17188/1749015
title: Materials Data on BaYbFe4O7 by Materials Project

description: BaYbFe4O7 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (3.22 Å) Ba–O bond lengths. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.32 Å) Yb–O bond lengths. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.50+ atoms.
DOI: 10.17188/1749017
title: Materials Data on K3(MoO3)10 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: 10.17188/1749018
title: Materials Data on Mn3V17Si12 by Materials Project

description: V17Mn3Si12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 6-coordinate geometry to six Si+3.33- atoms. There are a spread of V–Si bond distances ranging from 2.47–2.72 Å. In the second V2+ site, V2+ is bonded in a 7-coordinate geometry to six Si+3.33- atoms. There are a spread of V–Si bond distances ranging from 2.48–2.70 Å. In the third V2+ site, V2+ is bonded in a 6-coordinate geometry to six Si+3.33- atoms. There are a spread of V–Si bond distances ranging from 2.49–2.72 Å. In the fourth V2+ site, V2+ is bonded in a 6-coordinate geometry to six Si+3.33- atoms. There are a spread of V–Si bond distances ranging from 2.46–2.70 Å. In the fifth V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to two equivalent Mn2+ and four Si+3.33- atoms. Both V–Mn bond lengths are 2.36 Å. There are two shorter (2.46 Å) and two longer (2.48 Å) V–Si bond lengths. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four Si+3.33- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Mn–Mn bond lengths. There are two shorter (2.40 Å) and two longer (2.42 Å) Mn–Si bond lengths. In the second Mn2+ site, Mn2+ is bonded in a distorted hexagonal planar geometry to two equivalent V2+ and four Si+3.33- atoms. There are two shorter (2.42 Å) and two longer (2.44 Å) Mn–Si bond lengths. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four Si+3.33- atoms. There are two shorter (2.40 Å) and two longer (2.42 Å) Mn–Si bond lengths. There are five inequivalent Si+3.33- sites. In the first Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to eight V2+ and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.36 Å. In the second Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to nine V2+ and one Mn2+ atom. In the third Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to eight V2+ and two Mn2+ atoms. In the fourth Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to nine V2+ and one Mn2+ atom. In the fifth Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to eight V2+ and two Mn2+ atoms.
DOI: 10.17188/1749019
title: Materials Data on LiMn8O16 by Materials Project

description: LiMn8O16 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.98 Å. There are two inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.88+ atoms.
DOI: 10.17188/1749020
title: Materials Data on MgVAgO4 by Materials Project

description: AgMgVO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.34 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of V–O bond distances ranging from 1.73–1.81 Å. Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one V5+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one V5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Ag1+ atom.
DOI: 10.17188/1749021
title: Materials Data on Li4Ti3Mn5O16 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: 10.17188/1749022
title: Materials Data on CeMg by Materials Project

description: CeMg is Magnesium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe7Mg5 cuboctahedra, edges with nine MgCe7Mg5 cuboctahedra, edges with nine CeCe5Mg7 cuboctahedra, faces with eight MgCe6Mg6 cuboctahedra, and faces with twelve CeCe5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. There are a spread of Mg–Ce bond distances ranging from 3.38–3.62 Å. In the second Mg site, Mg is bonded to five Mg and seven Ce atoms to form MgCe7Mg5 cuboctahedra that share corners with six equivalent MgCe7Mg5 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with eight CeCe5Mg7 cuboctahedra, edges with ten MgCe6Mg6 cuboctahedra, faces with nine MgCe6Mg6 cuboctahedra, and faces with eleven CeCe5Mg7 cuboctahedra. There are two shorter (3.17 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.45–3.55 Å. In the third Mg site, Mg is bonded to five Mg and seven Ce atoms to form MgCe7Mg5 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe7Mg5 cuboctahedra, edges with seven MgCe6Mg6 cuboctahedra, edges with eleven CeCe5Mg7 cuboctahedra, faces with nine MgCe6Mg6 cuboctahedra, and faces with eleven CeCe5Mg7 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Ce bond distances ranging from 3.40–3.54 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to seven Mg and five Ce atoms to form CeCe5Mg7 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe7Mg5 cuboctahedra, edges with eight MgCe6Mg6 cuboctahedra, edges with ten CeCe6Mg6 cuboctahedra, faces with nine CeCe5Mg7 cuboctahedra, and faces with eleven MgCe6Mg6 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.00–3.31 Å. In the second Ce site, Ce is bonded to six Mg and six Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe7Mg5 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with nine MgCe6Mg6 cuboctahedra, edges with nine CeCe5Mg7 cuboctahedra, faces with eight CeCe5Mg7 cuboctahedra, and faces with twelve MgCe6Mg6 cuboctahedra. There are two shorter (3.02 Å) and two longer (3.17 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to seven Mg and five Ce atoms to form CeCe5Mg7 cuboctahedra that share corners with six equivalent MgCe7Mg5 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with seven CeCe5Mg7 cuboctahedra, edges with eleven MgCe6Mg6 cuboctahedra, faces with nine CeCe5Mg7 cuboctahedra, and faces with eleven MgCe6Mg6 cuboctahedra. Both Ce–Ce bond lengths are 3.17 Å.