cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715889
title: Materials Data on Mg3Si2 by Materials Project

description: Mg3Si2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.05 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.19 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.97 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.89 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.09 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.90 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to six Mg and one Si atom.
DOI: 10.17188/1715890
title: Materials Data on Eu2CuSe2O by Materials Project

description: Eu2CuSe2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Eu2CuSe2O ribbon oriented in the (0, 0, 1) direction. Eu+2.50+ is bonded in a linear geometry to one Se2- and one O2- atom. The Eu–Se bond length is 2.81 Å. The Eu–O bond length is 2.11 Å. Cu1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.21 Å. Se2- is bonded in a linear geometry to one Eu+2.50+ and one Cu1+ atom. O2- is bonded in a linear geometry to two equivalent Eu+2.50+ atoms.
DOI: 10.17188/1715891
title: Materials Data on Cs2ZrMn(PO4)3 by Materials Project

description: Cs2ZrMn(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.41 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.34 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Zr–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.14 Å) Mn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–43°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Zr4+, and one P5+ atom.
DOI: 10.17188/1715892
title: Materials Data on NaMg3Al6Si6B3O31 by Materials Project

description: NaMg3Al6B3Si6O31 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.90 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent AlO6 octahedra. There are three shorter (2.05 Å) and three longer (2.10 Å) Mg–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three equivalent AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and two equivalent Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one B atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to three equivalent Mg atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Mg, and one B atom. In the eighth O site, O is bonded in a T-shaped geometry to one Mg and two equivalent Al atoms.
DOI: 10.17188/1715894
title: Materials Data on AlWO3 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: 10.17188/1715895
title: Materials Data on Ba4NaGe3S10Cl by Materials Project

description: NaBa4Ge3S10Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to three equivalent S2- and two equivalent Cl1- atoms to form NaS3Cl2 trigonal bipyramids that share corners with three equivalent GeS4 tetrahedra and corners with two equivalent NaS3Cl2 trigonal bipyramids. All Na–S bond lengths are 2.84 Å. There are one shorter (3.05 Å) and one longer (3.12 Å) Na–Cl bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Ba–S bond distances ranging from 2.95–3.69 Å. The Ba–Cl bond length is 3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.03–3.29 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and a cornercorner with one NaS3Cl2 trigonal bipyramid. There are a spread of Ge–S bond distances ranging from 2.18–2.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ atoms to form SBa4 tetrahedra that share corners with three equivalent ClBa3Na2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+, three Ba2+, and one Ge4+ atom. Cl1- is bonded to two equivalent Na1+ and three equivalent Ba2+ atoms to form ClBa3Na2 trigonal bipyramids that share corners with three equivalent SBa4 tetrahedra and corners with two equivalent ClBa3Na2 trigonal bipyramids.
DOI: 10.17188/1715896
title: Materials Data on MnPO4 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: 10.17188/1715897
title: Materials Data on Li4MnF7 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: 10.17188/1715898
title: Materials Data on CsCrCoF6 by Materials Project

description: CsCoCrF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 67–71°. There are a spread of Cs–F bond distances ranging from 3.19–3.39 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–F bond length. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–71°. There are two shorter (2.01 Å) and four longer (2.08 Å) Co–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Co2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cr3+, and one Co2+ atom.
DOI: 10.17188/1715899
title: Materials Data on Na13Zr7Si5P7O48 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: 10.17188/1715900
title: Materials Data on NaLi2FePCO7 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: 10.17188/1715901
title: Materials Data on Li2Si4Ni5O14 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: 10.17188/1715902
title: Materials Data on CsSi2HO5 by Materials Project

description: CsSi2HO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and nine O2- atoms. There are one shorter (3.24 Å) and one longer (3.27 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.13–3.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. H1+ is bonded in a linear geometry to two equivalent Cs1+ and two O2- atoms. There is one shorter (1.09 Å) and one longer (1.38 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Si4+, and one H1+ atom.
DOI: 10.17188/1715903
title: Materials Data on CsMnCu3Se4 by Materials Project

description: CsMnCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form CsSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cs–Se bond lengths are 3.11 Å. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Mn–Se bond lengths are 2.30 Å. Cu+1.67+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent MnSe4 tetrahedra. All Cu–Se bond lengths are 2.60 Å. Se2- is bonded to one Cs1+, one Mn2+, and three equivalent Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing SeCsMnCu3 trigonal bipyramids.
DOI: 10.17188/1715904
title: Materials Data on Ho2AlGe4 by Materials Project

description: Ho2AlGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 3.04–3.11 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Al and ten Ge atoms. All Ho–Al bond lengths are 3.22 Å. There are a spread of Ho–Ge bond distances ranging from 3.16–3.46 Å. Al is bonded in a 5-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.41–2.55 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Ho, one Al, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Ho, two equivalent Al, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.95 Å. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to four Ho, two equivalent Al, and four equivalent Ge atoms.
DOI: 10.17188/1715905
title: Materials Data on Li14W7O32 by Materials Project

description: LiO4Li13(WO4)7 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one lioh.3h2o molecule and one Li13(WO4)7 framework. In the Li13(WO4)7 framework, there are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and an edgeedge with one WO4 tetrahedra. There is two shorter (1.85 Å) and two longer (2.02 Å) Li–O bond length. In the second Li site, Li is bonded in a 1-coordinate geometry to four O atoms. There are one shorter (1.88 Å) and three longer (2.33 Å) Li–O bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to four equivalent O atoms. All Li–O bond lengths are 2.37 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to three equivalent O atoms. All W–O bond lengths are 1.83 Å. In the second W site, W is bonded to four equivalent O atoms to form WO4 tetrahedra that share edges with two equivalent LiO4 tetrahedra. All W–O bond lengths are 1.82 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Li and one W atom. In the second O site, O is bonded to four Li atoms to form corner-sharing OLi4 tetrahedra. In the third O site, O is bonded in an L-shaped geometry to one Li and one W atom.
DOI: 10.17188/1715906
title: Materials Data on MnH7C3NO6 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: 10.17188/1715907
title: Materials Data on NaLi2MoF6 by Materials Project

description: (Li)2NaMoF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one NaMoF6 framework. In the NaMoF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent MoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.17 Å. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.05 Å. F1- is bonded in a linear geometry to one Na1+ and one Mo3+ atom.
DOI: 10.17188/1715908
title: Materials Data on MnFe2P2O11 by Materials Project

description: MnFe2P2O11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.80–2.17 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.19 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.89–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Mn7+ and one Fe+2.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Fe+2.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Fe+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one P5+ atom.
DOI: 10.17188/1715909
title: Materials Data on DyCrSb3 by Materials Project

description: DyCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Dy–Sb bond distances ranging from 3.19–3.33 Å. Cr6+ is bonded to six Sb3- atoms to form a mixture of edge, face, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cr–Sb bond distances ranging from 2.68–2.73 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Sb3- atoms. There are two shorter (3.02 Å) and two longer (3.10 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to one Dy3+, four equivalent Cr6+, and one Sb3- atom. The Sb–Sb bond length is 3.21 Å. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent Dy3+, two equivalent Cr6+, and one Sb3- atom.
DOI: 10.17188/1715910
title: Materials Data on Ce5Mg by Materials Project

description: MgCe5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve equivalent CeCe12 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve equivalent CeCe9Mg3 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. All Mg–Ce bond lengths are 3.48 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe9Mg3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.50 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve equivalent CeCe12 cuboctahedra, edges with eighteen CeCe9Mg3 cuboctahedra, a faceface with one MgCe6Mg6 cuboctahedra, and faces with nineteen CeCe9Mg3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.45 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, and faces with twenty CeCe9Mg3 cuboctahedra. All Ce–Ce bond lengths are 3.20 Å.