cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719239
title: Materials Data on Zr3CoF6 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: 10.17188/1719240
title: Materials Data on Li2MnP2O7 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: 10.17188/1719241
title: Materials Data on Li2Fe3(P2O7)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: 10.17188/1719242
title: Materials Data on CaReN2 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: 10.17188/1719243
title: Materials Data on Na3Li3Rh2F12 by Materials Project

description: Na3Li3Rh2F12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are four shorter (2.42 Å) and four longer (2.58 Å) Na–F bond lengths. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent RhF6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–F bond lengths are 1.88 Å. Rh3+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent LiF4 tetrahedra. All Rh–F bond lengths are 2.02 Å. F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Rh3+ atom.
DOI: 10.17188/1719244
title: Materials Data on Ca2Sn7S16 by Materials Project

description: Ca2Sn7S16 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–2.99 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. All Sn–S bond lengths are 2.43 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.61 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS6 octahedra and corners with two equivalent SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Sn–S bond distances ranging from 2.44–2.47 Å. In the fourth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS6 octahedra and corners with two equivalent SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Sn–S bond distances ranging from 2.44–2.47 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms.
DOI: 10.17188/1719246
title: Materials Data on KRb2DyCl6 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: 10.17188/1719247
title: Materials Data on Cs2NaGaCl6 by Materials Project

description: Cs2NaGaCl6 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 NaCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All Cs–Cl bond lengths are 3.73 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.85 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.41 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ga3+ atom.
DOI: 10.17188/1719248
title: Materials Data on Li4TiNi3O8 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: 10.17188/1719249
title: Materials Data on UH12W3C2S2(N3O5)2 by Materials Project

description: UW3(SO5)2(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight guanidinium molecules and two UW3(SO5)2 sheets oriented in the (0, 0, 1) direction. In each UW3(SO5)2 sheet, U4+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.54 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a linear geometry to two equivalent O2- atoms. Both W–O bond lengths are 2.23 Å. In the second W6+ site, W6+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.22 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one S2- atom.
DOI: 10.17188/1719250
title: Materials Data on K2NaVF6 by Materials Project

description: K2NaVF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent VF6 octahedra. All K–F bond lengths are 3.00 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.26 Å. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.98 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one V3+ atom.
DOI: 10.17188/1719251
title: Materials Data on Sr(AlGe)2 by Materials Project

description: Sr(AlGe)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to six equivalent Ge atoms to form SrGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent SrGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Sr–Ge bond lengths are 3.19 Å. Al is bonded to four equivalent Ge atoms to form AlGe4 tetrahedra that share corners with six equivalent SrGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent SrGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–50°. There are three shorter (2.58 Å) and one longer (2.65 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Sr and four equivalent Al atoms to form a mixture of distorted corner and edge-sharing GeSr3Al4 pentagonal bipyramids.
DOI: 10.17188/1719252
title: Materials Data on KTl2CrF6 by Materials Project

description: KCrTl2F6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.53 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.96 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent CrF6 octahedra. All Tl–F bond lengths are 3.18 Å. F1- is bonded in a distorted linear geometry to one K1+, one Cr3+, and four equivalent Tl1+ atoms.
DOI: 10.17188/1719253
title: Materials Data on AgTe3 by Materials Project

description: AgTe3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag3+ is bonded in a linear geometry to two equivalent Te1- atoms. Both Ag–Te bond lengths are 2.71 Å. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a distorted single-bond geometry to one Ag3+ and one Te1- atom. The Te–Te bond length is 3.63 Å. In the second Te1- site, Te1- is bonded to six Te1- atoms to form a mixture of edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.14 Å.
DOI: 10.17188/1719254
title: Materials Data on VBi2O5 by Materials Project

description: Bi2VO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.73 Å) and four longer (2.02 Å) V–O bond length. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted corner-sharing VO5 square pyramids. There are a spread of V–O bond distances ranging from 1.71–2.16 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.42 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–3.07 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.28 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two V4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two V4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1719255
title: Materials Data on DyTmRh2 by Materials Project

description: TmDyRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tm–Rh bond lengths are 2.95 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Dy–Rh bond lengths are 2.95 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Dy atoms.
DOI: 10.17188/1719256
title: Materials Data on Nd(MnGe)6 by Materials Project

description: NdMn6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded to eight Ge atoms to form distorted edge-sharing NdGe8 hexagonal bipyramids. There are two shorter (2.84 Å) and six longer (3.02 Å) Nd–Ge bond lengths. Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.53–2.73 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Mn atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Nd, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.49 Å.
DOI: 10.17188/1719257
title: Materials Data on Mg2IrPd by Materials Project

description: Mg2IrPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Pd atoms. All Mg–Ir bond lengths are 2.72 Å. All Mg–Pd bond lengths are 2.72 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1719258
title: Materials Data on Co25Cu11O48 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: 10.17188/1719259
title: Materials Data on BaMo2P3O14 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: 10.17188/1719260
title: Materials Data on Mn5Cr(PO4)6 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: 10.17188/1719261
title: Materials Data on LiY(CN2)2 by Materials Project

description: LiY(CN2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share edges with two equivalent LiN6 octahedra and edges with four equivalent YN6 octahedra. There are a spread of Li–N bond distances ranging from 2.29–2.59 Å. Y3+ is bonded to six N3- atoms to form YN6 octahedra that share edges with two equivalent YN6 octahedra and edges with four equivalent LiN6 octahedra. There are a spread of Y–N bond distances ranging from 2.33–2.40 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.24 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Y3+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Y3+, and one C4+ atom.
DOI: 10.17188/1719262
title: Materials Data on Li2NiP2O7 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: 10.17188/1719263
title: Materials Data on Fe4O5F3 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: 10.17188/1719264
title: Materials Data on LiV(CO3)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: 10.17188/1719266
title: Materials Data on Cu3Ag by Materials Project

description: AgCu3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag is bonded to twelve Cu atoms to form AgCu12 cuboctahedra that share corners with four equivalent AgCu12 cuboctahedra, corners with eight equivalent CuCu8Ag4 cuboctahedra, edges with eight equivalent AgCu12 cuboctahedra, edges with sixteen equivalent CuCu8Ag4 cuboctahedra, faces with four equivalent AgCu12 cuboctahedra, and faces with fourteen CuCu8Ag4 cuboctahedra. All Ag–Cu bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ag and eight Cu atoms to form CuCu8Ag4 cuboctahedra that share corners with twelve equivalent CuCu8Ag4 cuboctahedra, edges with eight equivalent AgCu12 cuboctahedra, edges with sixteen CuCu8Ag4 cuboctahedra, faces with four equivalent AgCu12 cuboctahedra, and faces with fourteen CuCu8Ag4 cuboctahedra. All Cu–Cu bond lengths are 2.67 Å. In the second Cu site, Cu is bonded to four equivalent Ag and eight equivalent Cu atoms to form CuCu8Ag4 cuboctahedra that share corners with four equivalent CuCu8Ag4 cuboctahedra, corners with eight equivalent AgCu12 cuboctahedra, edges with twenty-four CuCu8Ag4 cuboctahedra, faces with six equivalent AgCu12 cuboctahedra, and faces with twelve CuCu8Ag4 cuboctahedra.
DOI: 10.17188/1719267
title: Materials Data on CeAsS by Materials Project

description: CeAsS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Ce–As bond distances ranging from 3.15–3.21 Å. There are four shorter (2.87 Å) and one longer (2.90 Å) Ce–S bond lengths. As1- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.63–2.97 Å. S2- is bonded to five equivalent Ce3+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids.
DOI: 10.17188/1719269
title: Materials Data on Zr2IrAu by Materials Project

description: Zr2IrAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2IrAu ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Ir and one Au atom. The Zr–Ir bond length is 2.33 Å. The Zr–Au bond length is 2.82 Å. Ir is bonded in a linear geometry to two equivalent Zr atoms. Au is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1719270
title: Materials Data on LiVF5 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: 10.17188/1719272
title: Materials Data on Ce3UAl8 by Materials Project

description: UCe3Al8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. U is bonded in a 1-coordinate geometry to four Ce and twelve Al atoms. There are one shorter (3.31 Å) and three longer (3.38 Å) U–Ce bond lengths. All U–Al bond lengths are 3.26 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Ce and twelve Al atoms. All Ce–Ce bond lengths are 3.44 Å. There are three shorter (3.26 Å) and nine longer (3.28 Å) Ce–Al bond lengths. In the second Ce site, Ce is bonded in a 9-coordinate geometry to one U, three equivalent Ce, and twelve Al atoms. There are a spread of Ce–Al bond distances ranging from 3.22–3.37 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent U and twelve Al atoms. There are a spread of Ce–Al bond distances ranging from 3.19–3.30 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to two equivalent U, four Ce, and six Al atoms to form a mixture of edge, corner, and face-sharing AlCe4U2Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.80 Å. In the second Al site, Al is bonded to one U, five Ce, and six Al atoms to form a mixture of edge, corner, and face-sharing AlCe5UAl6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.78–2.80 Å. In the third Al site, Al is bonded to three equivalent U, three equivalent Ce, and six Al atoms to form AlCe3U3Al6 cuboctahedra that share corners with eighteen AlCe4U2Al6 cuboctahedra, edges with six equivalent AlCe3U3Al6 cuboctahedra, and faces with eighteen AlCe4U2Al6 cuboctahedra. In the fourth Al site, Al is bonded to six Ce and six Al atoms to form AlCe6Al6 cuboctahedra that share corners with eighteen AlCe4U2Al6 cuboctahedra, edges with six equivalent AlCe6Al6 cuboctahedra, and faces with eighteen AlCe4U2Al6 cuboctahedra.