cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757247
title: Materials Data on Sm2AsSe by Materials Project

description: Sm2AsSe is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of corner and edge-sharing SmAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–As bond lengths are 2.93 Å. All Sm–Se bond lengths are 3.01 Å. As3- is bonded to six equivalent Sm+2.50+ atoms to form AsSm6 octahedra that share corners with six equivalent SeSm6 octahedra, edges with six equivalent AsSm6 octahedra, and edges with six equivalent SeSm6 octahedra. The corner-sharing octahedral tilt angles are 2°. Se2- is bonded to six equivalent Sm+2.50+ atoms to form SeSm6 octahedra that share corners with six equivalent AsSm6 octahedra, edges with six equivalent AsSm6 octahedra, and edges with six equivalent SeSm6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1757248
title: Materials Data on Li3FeO6 by Materials Project

description: LiLi2FeO4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two lithium molecules; four water molecules; and one Li2FeO4 sheet oriented in the (0, 0, 1) direction. In the Li2FeO4 sheet, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.81 Å. Fe is bonded in a square co-planar geometry to four equivalent O atoms. All Fe–O bond lengths are 1.78 Å. O is bonded in a linear geometry to one Li and one Fe atom.
DOI: 10.17188/1757249
title: Materials Data on Na4HfC8O19 by Materials Project

description: Na4HfC8O19 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.74 Å. In the third Na1+ site, Na1+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.60 Å. Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.18–2.23 Å. There are four inequivalent C+3.75+ sites. In the first C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the third C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Hf4+, and one C+3.75+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Hf4+, and one C+3.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C+3.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C+3.75+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C+3.75+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Hf4+, and one C+3.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C+3.75+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Hf4+, and one C+3.75+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ atoms.
DOI: 10.17188/1757250
title: Materials Data on Ga2B3O8 by Materials Project

description: Ga2B3O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with eight BO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.08 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six BO4 tetrahedra and edges with three GaO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ga–O bond length. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with five GaO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four GaO6 octahedra and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.49 Å) and two longer (1.50 Å) B–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Ga atoms. In the second O site, O is bonded in a trigonal planar geometry to one Ga and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two Ga and one B atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Ga and two equivalent B atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Ga and two B atoms.
DOI: 10.17188/1757251
title: Materials Data on ScVO3 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: 10.17188/1757252
title: Materials Data on CdCuN 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: 10.17188/1757253
title: Materials Data on Gd3YV4O16 by Materials Project

description: Gd3YV4O16 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.48 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.49 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.47 Å) Y–O bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+, one Y3+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+, one Y3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one V5+ atom.
DOI: 10.17188/1757254
title: Materials Data on Cs2InAsI6 by Materials Project

description: Cs2InAsI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent InI6 octahedra, and faces with four equivalent AsI6 octahedra. All Cs–I bond lengths are 4.33 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.21 Å. As3+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.91 Å. I1- is bonded to four equivalent Cs1+, one In1+, and one As3+ atom to form a mixture of distorted edge, face, and corner-sharing ICs4InAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1757256
title: Materials Data on Zn2CrWO6 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: 10.17188/1757257
title: Materials Data on La3Ta(ClO2)3 by Materials Project

description: La3Ta(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to six equivalent O and four equivalent Cl atoms. There are a spread of La–O bond distances ranging from 2.45–2.70 Å. There are a spread of La–Cl bond distances ranging from 3.05–3.11 Å. Ta is bonded in a distorted pentagonal pyramidal geometry to six equivalent O atoms. All Ta–O bond lengths are 2.01 Å. O is bonded to three equivalent La and one Ta atom to form a mixture of distorted corner and edge-sharing OLa3Ta tetrahedra. Cl is bonded in a see-saw-like geometry to four equivalent La atoms.
DOI: 10.17188/1757258
title: Materials Data on Pr2InCu2 by Materials Project

description: Pr2Cu2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are two shorter (2.99 Å) and four longer (3.02 Å) Pr–Cu bond lengths. All Pr–In bond lengths are 3.47 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Pr, one Cu, and two equivalent In atoms. The Cu–Cu bond length is 2.60 Å. Both Cu–In bond lengths are 3.13 Å. In is bonded to eight equivalent Pr and four equivalent Cu atoms to form a mixture of face and corner-sharing InPr8Cu4 cuboctahedra.
DOI: 10.17188/1757259
title: Materials Data on SrCaTiMnO6 by Materials Project

description: SrCaTiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.78 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.78 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.89–2.03 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms.
DOI: 10.17188/1757260
title: Materials Data on Cs2K4Fe2O5 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: 10.17188/1757261
title: Materials Data on Ta3CrSe6 by Materials Project

description: Ta3CrSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent CrSe6 octahedra and edges with six equivalent TaSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Ta–Se bond lengths are 2.61 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent CrSe6 octahedra, edges with six TaSe6 pentagonal pyramids, and a faceface with one CrSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.60 Å) and three longer (2.64 Å) Ta–Se bond lengths. Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with twelve TaSe6 pentagonal pyramids and faces with two equivalent TaSe6 pentagonal pyramids. All Cr–Se bond lengths are 2.55 Å. Se2- is bonded to three Ta3+ and one Cr3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3Cr trigonal pyramids.
DOI: 10.17188/1757262
title: Materials Data on Na3GaBr6 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: 10.17188/1757263
title: Materials Data on Eu2Ga7Ag by Materials Project

description: Eu2AgGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to two equivalent Ag and fourteen Ga atoms. Both Eu–Ag bond lengths are 3.51 Å. There are a spread of Eu–Ga bond distances ranging from 3.32–3.51 Å. Ag is bonded to four equivalent Eu and eight Ga atoms to form distorted AgEu4Ga8 cuboctahedra that share corners with four equivalent AgEu4Ga8 cuboctahedra, corners with twelve GaEu4Ga8 cuboctahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent AgEu4Ga8 cuboctahedra, and faces with four equivalent GaEu4Ga4Ag4 cuboctahedra. There are four shorter (2.64 Å) and four longer (3.08 Å) Ag–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu, two equivalent Ag, and three Ga atoms. There are one shorter (2.50 Å) and two longer (2.64 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu and five Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with eight equivalent AgEu4Ga8 cuboctahedra, corners with eight GaEu4Ga8 cuboctahedra, edges with two equivalent GaEu4Ga4Ag4 cuboctahedra, and faces with eight GaEu4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.08 Å. In the fourth Ga site, Ga is bonded to four equivalent Eu, four equivalent Ag, and four equivalent Ga atoms to form GaEu4Ga4Ag4 cuboctahedra that share corners with sixteen GaEu4Ga8 cuboctahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent AgEu4Ga8 cuboctahedra, and faces with four equivalent GaEu4Ga4Ag4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with four equivalent AgEu4Ga8 cuboctahedra, corners with twelve GaEu4Ga8 cuboctahedra, edges with two equivalent AgEu4Ga8 cuboctahedra, and faces with eight GaEu4Ga8 cuboctahedra.
DOI: 10.17188/1757264
title: Materials Data on Fe4Te3S by Materials Project

description: (FeTe)2Fe2TeS crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Fe2TeS sheet oriented in the (0, 0, 1) direction and one FeTe sheet oriented in the (0, 0, 1) direction. In the Fe2TeS sheet, Fe2+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form a mixture of distorted corner and edge-sharing FeTe2S2 tetrahedra. Both Fe–Te bond lengths are 2.48 Å. Both Fe–S bond lengths are 2.15 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. S2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. In the FeTe sheet, Fe2+ is bonded in a 4-coordinate geometry to four Te2- atoms. All Fe–Te bond lengths are 2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms.
DOI: 10.17188/1757265
title: Materials Data on V2F7 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: 10.17188/1757266
title: Materials Data on CeAlCu by Materials Project

description: CeCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are four shorter (2.96 Å) and one longer (2.97 Å) Ce–Cu bond lengths. There are two shorter (3.22 Å) and four longer (3.30 Å) Ce–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Ce and six equivalent Al atoms. All Cu–Al bond lengths are 2.63 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Al atoms. All Cu–Al bond lengths are 2.80 Å. Al is bonded to six equivalent Ce, four Cu, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing AlCe6Al2Cu4 cuboctahedra. Both Al–Al bond lengths are 2.82 Å.
DOI: 10.17188/1757267
title: Materials Data on Rb2Th(MoO4)3 by Materials Project

description: Rb2Th(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.16 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.60 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (1.85 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom.
DOI: 10.17188/1757268
title: Materials Data on Li5Fe6(BO3)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: 10.17188/1757269
title: Materials Data on ScGaPd by Materials Project

description: ScPdGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent Ga atoms. There are a spread of Sc–Pd bond distances ranging from 2.98–3.11 Å. There are a spread of Sc–Ga bond distances ranging from 2.90–2.95 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.56–2.61 Å. Ga is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Pd atoms.
DOI: 10.17188/1757271
title: Materials Data on Ce4CdNi by Materials Project

description: Ce4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Ce–Ni bond lengths are 2.84 Å. All Ce–Cd bond lengths are 3.43 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Ce–Ni bond lengths are 2.81 Å. Both Ce–Cd bond lengths are 3.46 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Ce–Ni bond lengths are 3.49 Å. Both Ce–Cd bond lengths are 3.30 Å. Ni is bonded in a 6-coordinate geometry to nine Ce atoms. Cd is bonded to nine Ce and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdCe9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å.