cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274288
title: Materials Data on Lu(BRu)4 by Materials Project

description: LuRu4B4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Lu3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Lu–B bond distances ranging from 2.93–3.22 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted edge and corner-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.14–2.29 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Lu3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.78 Å.
DOI: 10.17188/1274289
title: Materials Data on Gd3CuGeSe7 by Materials Project

description: Gd3CuGeSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.90–3.31 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.36 Å) and three longer (2.40 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Gd3+ and one Ge4+ atom.
DOI: 10.17188/1274290
title: Materials Data on La8C8Cl5 by Materials Project

description: La8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to four C+2.38- and two Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.75 Å. There are one shorter (3.10 Å) and one longer (3.25 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.83 Å. There are a spread of La–Cl bond distances ranging from 2.97–3.24 Å. In the third La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.86 Å. There are a spread of La–Cl bond distances ranging from 2.99–3.29 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–3.02 Å. There are two shorter (3.09 Å) and one longer (3.30 Å) La–Cl bond lengths. There are four inequivalent C+2.38- sites. In the first C+2.38- site, C+2.38- is bonded to five La3+ and one C+2.38- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. The C–C bond length is 1.35 Å. In the second C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. The C–C bond length is 1.35 Å. In the third C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. In the fourth C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four La3+ atoms.
DOI: 10.17188/1274291
title: Materials Data on RbMoIO6 (SG:33) 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: 10.17188/1274292
title: Materials Data on Er3CoSi3 by Materials Project

description: Er3CoSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Er–Si bond distances ranging from 2.84–3.11 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.91–3.07 Å. In the third Er3+ site, Er3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.85–3.26 Å. Co3+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.34–2.49 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Co3+, and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Co3+, and one Si4- atom. The Si–Si bond length is 2.70 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+ and two Si4- atoms. The Si–Si bond length is 2.52 Å.
DOI: 10.17188/1274293
title: Materials Data on Th(SiNi)2 by Materials Project

description: Th(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Th–Si bond lengths are 3.14 Å. Ni2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1274295
title: Materials Data on K2Th(PSe3)3 by Materials Project

description: K2Th(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.95 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.98 Å. Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.01–3.32 Å. There are three inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.22 Å) P–Se bond lengths. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.26 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Th4+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Th4+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Th4+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Th4+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom.
DOI: 10.17188/1274296
title: Materials Data on NdMg2Ni9 by Materials Project

description: NdMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are nine shorter (2.81 Å) and three longer (2.87 Å) Mg–Ni bond lengths. Nd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.82 Å) and twelve longer (3.16 Å) Nd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Nd, and seven Ni atoms to form a mixture of corner, edge, and face-sharing NiNd2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.46 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and nine Ni atoms. All Ni–Ni bond lengths are 2.82 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiNd2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd2Mg3Ni7 cuboctahedra.
DOI: 10.17188/1274297
title: Materials Data on IrCl3 by Materials Project

description: IrCl3 is Aluminum trichloride-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ir3+ is bonded to six Cl1- atoms to form edge-sharing IrCl6 octahedra. All Ir–Cl bond lengths are 2.37 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ir3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ir3+ atoms.
DOI: 10.17188/1274298
title: Materials Data on NbTe4 by Materials Project

description: NbTe4 crystallizes in the tetragonal P4 space group. The structure is one-dimensional and consists of four NbTe4 ribbons oriented in the (0, 0, 1) direction. there are six inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are four shorter (2.83 Å) and four longer (3.00 Å) Nb–Te bond lengths. In the second Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are four shorter (2.83 Å) and four longer (2.99 Å) Nb–Te bond lengths. In the third Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are four shorter (2.92 Å) and four longer (2.93 Å) Nb–Te bond lengths. In the fourth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are four shorter (2.83 Å) and four longer (3.00 Å) Nb–Te bond lengths. In the fifth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are four shorter (2.92 Å) and four longer (2.93 Å) Nb–Te bond lengths. In the sixth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are four shorter (2.83 Å) and four longer (2.99 Å) Nb–Te bond lengths. There are six inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the second Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the third Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the fourth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the fifth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the sixth Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms.
DOI: 10.17188/1274299
title: Materials Data on Ta5Sb4 by Materials Project

description: Ta5Sb4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to four equivalent Ta and five equivalent Sb atoms. All Ta–Ta bond lengths are 2.89 Å. There are a spread of Ta–Sb bond distances ranging from 2.89–3.12 Å. In the second Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent Sb atoms. All Ta–Sb bond lengths are 2.88 Å. Sb is bonded in a 7-coordinate geometry to seven Ta atoms.
DOI: 10.17188/1274300
title: Materials Data on Sm3CuSe6 by Materials Project

description: Sm3CuSe6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.87–3.16 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.13 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.17 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.87–3.13 Å. Cu3+ is bonded to four Se2- atoms to form distorted edge-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.59 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Cu3+ atoms. In the second Se2- site, Se2- is bonded to four Sm3+ atoms to form distorted corner-sharing SeSm4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and two Se2- atoms. There are one shorter (2.59 Å) and one longer (2.96 Å) Se–Se bond lengths. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Sm3+, one Cu3+, and one Se2- atom. In the sixth Se2- site, Se2- is bonded to four Sm3+ atoms to form distorted corner-sharing SeSm4 trigonal pyramids. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cu3+ atom.
DOI: 10.17188/1274301
title: Materials Data on TbB4 by Materials Project

description: TbB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to eighteen B atoms. There are a spread of Tb–B bond distances ranging from 2.73–3.07 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Tb and five B atoms. There is one shorter (1.64 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 3-coordinate geometry to six equivalent Tb and three B atoms. There is two shorter (1.72 Å) and one longer (1.76 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Tb and five B atoms. Both B–B bond lengths are 1.81 Å.
DOI: 10.17188/1274302
title: Materials Data on RbLaSi(CN2)4 by Materials Project

description: RbLaSi(CN2)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (3.46 Å) and four longer (3.53 Å) Rb–N bond lengths. La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.55 Å) and four longer (2.71 Å) La–N bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Si–N bond lengths are 1.73 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one La3+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one La3+, one Si4+, and one C4+ atom.
DOI: 10.17188/1274320
title: Materials Data on TiCl3 by Materials Project

description: TiCl3 is Chromium trichloride-like structured and crystallizes in the trigonal P312 space group. The structure is two-dimensional and consists of three TiCl3 sheets oriented in the (0, 0, 1) direction. Ti3+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. All Ti–Cl bond lengths are 2.43 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1274321
title: Materials Data on RbMnBr3 by Materials Project

description: RbMnBr3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.68–3.83 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent Br1- atoms to form face-sharing MnBr6 octahedra. There are three shorter (2.69 Å) and three longer (2.71 Å) Mn–Br bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent Br1- atoms to form face-sharing MnBr6 octahedra. There are three shorter (2.69 Å) and three longer (2.71 Å) Mn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Mn2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1274322
title: Materials Data on Ti6Sn5 by Materials Project

description: Ti6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to four equivalent Ti and seven Sn atoms. All Ti–Ti bond lengths are 3.10 Å. There are a spread of Ti–Sn bond distances ranging from 2.86–2.99 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to four Ti and six Sn atoms. There are two shorter (3.07 Å) and two longer (3.16 Å) Ti–Ti bond lengths. There are a spread of Ti–Sn bond distances ranging from 2.84–2.97 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and six Sn atoms. There are one shorter (2.68 Å) and one longer (3.05 Å) Ti–Ti bond lengths. There are four shorter (2.89 Å) and two longer (3.11 Å) Ti–Sn bond lengths. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and six Sn atoms. Both Ti–Ti bond lengths are 2.87 Å. There are a spread of Ti–Sn bond distances ranging from 2.79–3.01 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Ti atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to six Ti and two equivalent Sn atoms. There are one shorter (2.82 Å) and one longer (2.92 Å) Sn–Sn bond lengths.
DOI: 10.17188/1274323
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1274324
title: Materials Data on Na4CaSn6 by Materials Project

description: Na4CaSn6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to eight equivalent Sn atoms. There are four shorter (3.35 Å) and four longer (3.66 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Na–Sn bond lengths are 3.27 Å. Ca is bonded in a 12-coordinate geometry to twelve equivalent Sn atoms. There are six shorter (3.34 Å) and six longer (3.63 Å) Ca–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to five Na, two equivalent Ca, and three equivalent Sn atoms. There are two shorter (3.02 Å) and one longer (3.05 Å) Sn–Sn bond lengths.
DOI: 10.17188/1274325
title: Materials Data on CeNiSb3 by Materials Project

description: CeNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.17–3.31 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.39 Å. Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ni–Sb bond distances ranging from 2.58–2.69 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Ce3+, two equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.19 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Ce3+ and two equivalent Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.04–3.13 Å. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+, four equivalent Ni2+, and one Sb+1.67- atom. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Ni2+ atoms.