cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708108
title: Materials Data on PrMgAl7Fe2 by Materials Project

description: MgPrFe2Al7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg is bonded in a 1-coordinate geometry to three Fe and ten Al atoms. There are a spread of Mg–Fe bond distances ranging from 2.61–2.69 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.17 Å. Pr is bonded in a 10-coordinate geometry to thirteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.20–3.46 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to one Mg and eight Al atoms. There are a spread of Fe–Al bond distances ranging from 2.31–2.55 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to two equivalent Mg and seven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.36–2.60 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Pr, two equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.89 Å. In the second Al site, Al is bonded to four equivalent Mg, four equivalent Fe, and four Al atoms to form distorted face-sharing AlMg4Al4Fe4 cuboctahedra. Both Al–Al bond lengths are 2.68 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mg, two equivalent Pr, two equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.08 Å. In the fourth Al site, Al is bonded in a linear geometry to two equivalent Pr, two equivalent Fe, and eight Al atoms. All Al–Al bond lengths are 2.81 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Fe, and eight Al atoms. There are one shorter (2.71 Å) and two longer (2.82 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mg, two equivalent Pr, two equivalent Fe, and six Al atoms. There are two shorter (2.83 Å) and one longer (3.13 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a distorted linear geometry to two equivalent Pr, two Fe, and six Al atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mg, two equivalent Pr, two equivalent Fe, and four Al atoms.
DOI: 10.17188/1708110
title: Materials Data on HfZrCo2 by Materials Project

description: HfZrCo2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Hf–Co bond lengths are 2.74 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Zr–Co bond lengths are 2.74 Å. Co is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Zr atoms.
DOI: 10.17188/1708111
title: Materials Data on Ni4Se3N2 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: 10.17188/1708112
title: Materials Data on Tb(NO5)3 by Materials Project

description: TbN3O11(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two TbN3O11 clusters. In each TbN3O11 cluster, Tb is bonded in a distorted hexagonal pyramidal geometry to seven O atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.79 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the second O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Tb and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the seventh O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a water-like geometry to one Tb and one N atom. In the tenth O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1708114
title: Materials Data on Li3B8O15 by Materials Project

description: Li3B8O15 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are two shorter (1.95 Å) and two longer (2.06 Å) Li–O bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.62 Å. In the third B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Li and three B atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two equivalent B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Li and one B atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li and two B atoms.
DOI: 10.17188/1708115
title: Materials Data on TaBeCo2 by Materials Project

description: BeTaCo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeTaCo2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Co atoms. Both Be–Co bond lengths are 2.24 Å. Ta is bonded in a linear geometry to two equivalent Co atoms. Both Ta–Co bond lengths are 2.04 Å. Co is bonded in a linear geometry to one Be and one Ta atom.
DOI: 10.17188/1708116
title: Materials Data on CdPd3 by Materials Project

description: Pd3Cd is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Cd atoms to form distorted PdCd4Pd8 cuboctahedra that share corners with four equivalent CdPd12 cuboctahedra, corners with fourteen equivalent PdCd4Pd8 cuboctahedra, edges with six equivalent CdPd12 cuboctahedra, edges with twelve PdCd4Pd8 cuboctahedra, faces with four equivalent CdPd12 cuboctahedra, and faces with sixteen PdCd4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.83–2.90 Å. There are two shorter (2.86 Å) and two longer (2.87 Å) Pd–Cd bond lengths. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Cd atoms to form distorted PdCd4Pd8 cuboctahedra that share corners with four equivalent CdPd12 cuboctahedra, corners with fourteen PdCd4Pd8 cuboctahedra, edges with six equivalent CdPd12 cuboctahedra, edges with twelve equivalent PdCd4Pd8 cuboctahedra, faces with four equivalent CdPd12 cuboctahedra, and faces with sixteen PdCd4Pd8 cuboctahedra. There are two shorter (2.86 Å) and two longer (2.87 Å) Pd–Cd bond lengths. Cd is bonded to twelve Pd atoms to form CdPd12 cuboctahedra that share corners with six equivalent CdPd12 cuboctahedra, corners with twelve PdCd4Pd8 cuboctahedra, edges with eighteen PdCd4Pd8 cuboctahedra, faces with eight equivalent CdPd12 cuboctahedra, and faces with twelve PdCd4Pd8 cuboctahedra.
DOI: 10.17188/1708117
title: Materials Data on LaNi3B by Materials Project

description: LaNi3B crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to twelve Ni and two B atoms. There are a spread of La–Ni bond distances ranging from 2.97–3.20 Å. There are one shorter (2.97 Å) and one longer (3.01 Å) La–B bond lengths. In the second La site, La is bonded in a 4-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 2.99–3.19 Å. Both La–B bond lengths are 3.01 Å. In the third La site, La is bonded in a 10-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 3.02–3.20 Å. Both La–B bond lengths are 2.96 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four equivalent La and two B atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted linear geometry to four La and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Ni–B bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Ni–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two La and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent La and six Ni atoms. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent La and six Ni atoms.
DOI: 10.17188/1708118
title: Materials Data on Pr2SbAu3 by Materials Project

description: Pr2Au3Sb is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to ten Au1- and two equivalent Sb3- atoms to form a mixture of edge and face-sharing PrSb2Au10 cuboctahedra. There are a spread of Pr–Au bond distances ranging from 3.28–3.34 Å. Both Pr–Sb bond lengths are 3.49 Å. In the second Pr3+ site, Pr3+ is bonded to eight Au1- and four equivalent Sb3- atoms to form a mixture of edge and face-sharing PrSb4Au8 cuboctahedra. There are a spread of Pr–Au bond distances ranging from 3.29–3.53 Å. All Pr–Sb bond lengths are 3.36 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 9-coordinate geometry to six Pr3+ and three Au1- atoms. There are two shorter (2.75 Å) and one longer (2.77 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 9-coordinate geometry to six Pr3+, one Au1-, and two equivalent Sb3- atoms. Both Au–Sb bond lengths are 2.79 Å. In the third Au1- site, Au1- is bonded in a 9-coordinate geometry to six Pr3+, two equivalent Au1-, and one Sb3- atom. The Au–Sb bond length is 2.83 Å. Sb3- is bonded in a 3-coordinate geometry to six Pr3+ and three Au1- atoms.
DOI: 10.17188/1708120
title: Materials Data on MgSn by Materials Project

description: MgSn is alpha-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven equivalent Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.03–3.20 Å. Sn is bonded in a 7-coordinate geometry to seven equivalent Mg atoms.
DOI: 10.17188/1708121
title: Materials Data on Co(BrO6)2 by Materials Project

description: CoO6(BrO3)2 is Fluorite structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four cobalt;hexahydrate molecules and eight hypobromous acid;dihydrate molecules.
DOI: 10.17188/1708122
title: Materials Data on Nd2MnFe3Si4 by Materials Project

description: Nd2MnFe3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight Si4- atoms. There are four shorter (3.12 Å) and four longer (3.13 Å) Nd–Si bond lengths. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with four equivalent MnSi4 tetrahedra and edges with four equivalent FeSi4 tetrahedra. All Mn–Si bond lengths are 2.36 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent FeSi4 tetrahedra and edges with four equivalent MnSi4 tetrahedra. All Fe–Si bond lengths are 2.36 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, two equivalent Mn2+, two equivalent Fe+2.67+, and one Si4- atom. The Si–Si bond length is 2.66 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Fe+2.67+, and one Si4- atom.
DOI: 10.17188/1708124
title: Materials Data on CsTb(MoO4)2 by Materials Project

description: CsTb(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.42 Å. Tb3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.33–2.77 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent Tb3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Tb3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Tb3+, and one Mo6+ atom.
DOI: 10.17188/1708125
title: Materials Data on CaCrN2 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: 10.17188/1708126
title: Materials Data on Al2O3 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: 10.17188/1708127
title: Materials Data on BiRu5(CO)18 by Materials Project

description: (Ru)5Bi(CO)18 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four bismuth molecules, seventy-two formaldehyde molecules, and twenty ruthenium molecules.
DOI: 10.17188/1708128
title: Materials Data on Pr2InAu2 by Materials Project

description: Pr2Au2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (3.06 Å) and four longer (3.17 Å) Pr–Au bond lengths. All Pr–In bond lengths are 3.62 Å. Au is bonded in a 9-coordinate geometry to six equivalent Pr, one Au, and two equivalent In atoms. The Au–Au bond length is 2.93 Å. Both Au–In bond lengths are 3.20 Å. In is bonded to eight equivalent Pr and four equivalent Au atoms to form a mixture of corner and face-sharing InPr8Au4 cuboctahedra.
DOI: 10.17188/1708129
title: Materials Data on Li4Co3O7 by Materials Project

description: Li4Co3O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Li4Co3O7 ribbon oriented in the (3, 8, 2) direction. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.62 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.79 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.64 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.70 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.56 Å) and one longer (1.69 Å) Co–O bond length. In the second Co+3.33+ site, Co+3.33+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.60 Å) Co–O bond length. In the third Co+3.33+ site, Co+3.33+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.72 Å) Co–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Co+3.33+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Li1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Co+3.33+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co+3.33+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co+3.33+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co+3.33+ atom.
DOI: 10.17188/1708130
title: Materials Data on Sc13Zn58 by Materials Project

description: Sc13Zn58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to thirteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.86–3.16 Å. In the second Sc site, Sc is bonded in a distorted hexagonal planar geometry to fourteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.74–3.43 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.97–3.11 Å. In the fourth Sc site, Sc is bonded in a 7-coordinate geometry to fifteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.95–3.21 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Zn atoms. All Zn–Zn bond lengths are 2.69 Å. In the second Zn site, Zn is bonded to four Sc and eight Zn atoms to form a mixture of distorted corner and face-sharing ZnSc4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.91 Å. In the third Zn site, Zn is bonded to three equivalent Sc and nine Zn atoms to form face-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.63 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to four Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–3.00 Å. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to three Sc and six Zn atoms. There are two shorter (2.56 Å) and two longer (2.74 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to four Sc and six Zn atoms. There are one shorter (2.54 Å) and one longer (2.64 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Sc and six equivalent Zn atoms. In the eighth Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are two shorter (2.46 Å) and two longer (2.52 Å) Zn–Zn bond lengths. In the ninth Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form a mixture of corner and face-sharing ZnSc2Zn10 cuboctahedra. There are four shorter (2.65 Å) and two longer (2.68 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 12-coordinate geometry to three Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.83 Å. In the eleventh Zn site, Zn is bonded in a 2-coordinate geometry to three Sc and ten Zn atoms. The Zn–Zn bond length is 2.95 Å. In the twelfth Zn site, Zn is bonded in a 10-coordinate geometry to four Sc and six Zn atoms. The Zn–Zn bond length is 2.52 Å.
DOI: 10.17188/1708131
title: Materials Data on Y2MoO6 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: 10.17188/1708132
title: Materials Data on Cd3Te by Materials Project

description: Cd3Te is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent Te atoms to form distorted CdCd8Te4 cuboctahedra that share corners with twelve equivalent CdCd8Te4 cuboctahedra, edges with eight equivalent CdCd8Te4 cuboctahedra, edges with eight equivalent TeCd12 cuboctahedra, faces with four equivalent TeCd12 cuboctahedra, and faces with ten equivalent CdCd8Te4 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.41 Å) Cd–Cd bond lengths. All Cd–Te bond lengths are 3.41 Å. In the second Cd site, Cd is bonded in a distorted square co-planar geometry to eight equivalent Cd and four equivalent Te atoms. All Cd–Te bond lengths are 3.20 Å. Te is bonded to twelve Cd atoms to form TeCd12 cuboctahedra that share corners with four equivalent TeCd12 cuboctahedra, edges with eight equivalent TeCd12 cuboctahedra, edges with sixteen equivalent CdCd8Te4 cuboctahedra, faces with four equivalent TeCd12 cuboctahedra, and faces with eight equivalent CdCd8Te4 cuboctahedra.