cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746236
title: Materials Data on Li4MnNi3O8 by Materials Project

description: Li4MnNi3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m 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 six equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.09 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Li–O bond lengths are 2.19 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–O bond lengths are 1.95 Å. Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (1.96 Å) and four longer (2.06 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Ni+3.33+ atoms to form a mixture of corner and edge-sharing OLi3MnNi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni+3.33+ atoms to form OLi3Ni3 octahedra that share corners with six equivalent OLi3Ni3 octahedra and edges with twelve equivalent OLi3MnNi2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1746237
title: Materials Data on LiFe2O2F3 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: 10.17188/1746238
title: Materials Data on Sr5Cr3ClO12 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: 10.17188/1746239
title: Materials Data on Os2Xe(O3F5)2 by Materials Project

description: XeF5Os2O6F5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Os2O6F5 clusters and four XeF5 clusters. In each Os2O6F5 cluster, Os is bonded to three O and three F atoms to form distorted corner-sharing OsO3F3 octahedra. The corner-sharing octahedral tilt angles are 24°. There is two shorter (1.71 Å) and one longer (1.72 Å) Os–O bond length. There are a spread of Os–F bond distances ranging from 2.00–2.17 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Os atom. In the second O site, O is bonded in a single-bond geometry to one Os atom. In the third O site, O is bonded in a single-bond geometry to one Os atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Os atoms. In the second F site, F is bonded in a single-bond geometry to one Os atom. In the third F site, F is bonded in a single-bond geometry to one Os atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is three shorter (1.98 Å) and two longer (1.99 Å) Xe–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1746240
title: Materials Data on Sr5Ir3O11 by Materials Project

description: Sr5Ir3O11 is (La,Ba)CuO4-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.89 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–3.01 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ir–O bond distances ranging from 1.98–2.08 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with five equivalent IrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ir–O bond distances ranging from 1.98–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form distorted OSr5Ir octahedra that share corners with thirteen OSr5Ir octahedra, edges with eight OSr5Ir octahedra, and faces with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the third O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form distorted OSr5Ir octahedra that share corners with nine OSr4Ir2 octahedra and edges with eight OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–47°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms to form distorted OSr4Ir2 octahedra that share corners with fourteen OSr5Ir octahedra, edges with two equivalent OSr4Ir2 octahedra, and faces with eight OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 5–57°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms.
DOI: 10.17188/1746241
title: Materials Data on YAgGe by Materials Project

description: YAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.20 Å) and four longer (3.35 Å) Y–Ag bond lengths. There are one shorter (2.99 Å) and four longer (3.02 Å) Y–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Y, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.16 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Ag atoms.
DOI: 10.17188/1746242
title: Materials Data on ZnCdCu4(SnS4)2 by Materials Project

description: Cu4CdZn(SnS4)2 is Clathrate-derived structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.34 Å) Cu–S bond lengths. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Cd–S bond lengths are 2.55 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Zn–S bond lengths are 2.41 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.47 Å. In the second Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Sn4+ atom to form corner-sharing SCdCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra.
DOI: 10.17188/1746243
title: Materials Data on Rb2LiMoBr6 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: 10.17188/1746244
title: Materials Data on Ce5P12Ru19 by Materials Project

description: Ce5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to ten Ru and six P atoms. There are a spread of Ce–Ru bond distances ranging from 3.08–3.37 Å. There are four shorter (3.08 Å) and two longer (3.10 Å) Ce–P bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.15 Å) and three longer (3.18 Å) Ce–Ru bond lengths. All Ce–P bond lengths are 3.01 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent P atoms. All Ru–P bond lengths are 2.35 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.86 Å) and four longer (2.90 Å) Ru–Ru bond lengths. There are one shorter (2.29 Å) and four longer (2.81 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.83 Å. There are two shorter (2.31 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Ce, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.83 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.42 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Ce, five Ru, and four P atoms. The Ru–Ru bond length is 2.77 Å. There are a spread of Ru–P bond distances ranging from 2.32–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ru atoms.
DOI: 10.17188/1746245
title: Materials Data on Ce2(Ga3Rh)3 by Materials Project

description: Ce2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.19 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.58–2.67 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.66 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Rh, and six Ga atoms. There are four shorter (2.76 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ce, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.97 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ce, three Rh, and five Ga atoms. There are one shorter (2.81 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1746246
title: Materials Data on Ba2Pd by Materials Project

description: Ba2Pd is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Pd atoms to form a mixture of edge and corner-sharing BaPd4 tetrahedra. There are a spread of Ba–Pd bond distances ranging from 3.36–3.53 Å. In the second Ba site, Ba is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd atoms. There are one shorter (3.25 Å) and two longer (3.43 Å) Ba–Pd bond lengths. Pd is bonded in a 7-coordinate geometry to seven Ba atoms.
DOI: 10.17188/1746247
title: Materials Data on MnAlF5 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: 10.17188/1746248
title: Materials Data on Hg3S2BrCl by Materials Project

description: Hg3S2BrCl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2-, one Br1-, and two Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Hg–S bond lengths. The Hg–Br bond length is 3.44 Å. There are one shorter (2.81 Å) and one longer (3.06 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2-, one Br1-, and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.45 Å. The Hg–Br bond length is 3.33 Å. There are one shorter (2.87 Å) and one longer (3.08 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of edge and corner-sharing HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.29 Å) and two longer (3.30 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2-, one Br1-, and two Cl1- atoms. Both Hg–S bond lengths are 2.44 Å. The Hg–Br bond length is 3.49 Å. There are one shorter (2.85 Å) and one longer (3.29 Å) Hg–Cl bond lengths. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of edge and corner-sharing HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Hg–S bond lengths are 2.44 Å. There are two shorter (3.27 Å) and two longer (3.33 Å) Hg–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms.
DOI: 10.17188/1746249
title: Materials Data on Sn3Au by Materials Project

description: AuSn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded to twelve equivalent Sn atoms to form a mixture of corner and face-sharing AuSn12 cuboctahedra. There are six shorter (3.22 Å) and six longer (3.33 Å) Au–Sn bond lengths. Sn is bonded in a 4-coordinate geometry to four equivalent Au atoms.
DOI: 10.17188/1746250
title: Materials Data on YbAuO3 by Materials Project

description: YbAuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent AuO6 octahedra. All Yb–O bond lengths are 2.86 Å. Au3+ is bonded to six equivalent O2- atoms to form AuO6 octahedra that share corners with six equivalent AuO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–O bond lengths are 2.02 Å. O2- is bonded to four equivalent Yb3+ and two equivalent Au3+ atoms to form a mixture of distorted face, edge, and corner-sharing OYb4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1746251
title: Materials Data on MgScCrS4 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: 10.17188/1746252
title: Materials Data on CaSi7Ir3 by Materials Project

description: CaIr3Si7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent Si+1.71- atoms to form edge-sharing CaSi12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.19 Å) Ca–Si bond lengths. Ir+3.33+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are a spread of Ir–Si bond distances ranging from 2.45–2.54 Å. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a trigonal planar geometry to three equivalent Ir+3.33+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three equivalent Ir+3.33+ atoms.
DOI: 10.17188/1746253
title: Materials Data on ZnCu2SnSeS3 by Materials Project

description: Cu2ZnSnSeS3 is Clathrate-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four equivalent ZnSeS3 tetrahedra, and corners with four equivalent SnSeS3 tetrahedra. The Cu–Se bond length is 2.43 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four equivalent ZnSeS3 tetrahedra, and corners with four equivalent SnSeS3 tetrahedra. The Cu–Se bond length is 2.42 Å. There are two shorter (2.31 Å) and one longer (2.32 Å) Cu–S bond lengths. Zn2+ is bonded to one Se2- and three S2- atoms to form ZnSeS3 tetrahedra that share corners with four equivalent SnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Zn–Se bond length is 2.48 Å. There are one shorter (2.36 Å) and two longer (2.37 Å) Zn–S bond lengths. Sn4+ is bonded to one Se2- and three S2- atoms to form SnSeS3 tetrahedra that share corners with four equivalent ZnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Sn–Se bond length is 2.59 Å. There are two shorter (2.48 Å) and one longer (2.49 Å) Sn–S bond lengths. Se2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with twelve SZnCu2Sn tetrahedra. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra.
DOI: 10.17188/1746254
title: Materials Data on Ce15Ni32 by Materials Project

description: Ce15Ni32 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.86–3.06 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.93–2.98 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Ce–Ni bond lengths are 2.97 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.76–3.38 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ce and six Ni atoms to form a mixture of edge, face, and corner-sharing NiCe6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.55 Å. In the second Ni site, Ni is bonded to six Ce and six Ni atoms to form a mixture of distorted face and corner-sharing NiCe6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the third Ni site, Ni is bonded to six Ce and six Ni atoms to form a mixture of edge, face, and corner-sharing NiCe6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the fourth Ni site, Ni is bonded in a 11-coordinate geometry to five Ce and six Ni atoms. There are two shorter (2.52 Å) and one longer (2.57 Å) Ni–Ni bond lengths.