cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758172
title: Materials Data on LiTaGeO5 by Materials Project

description: LiTaOGeO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.67 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ta–O bond distances ranging from 1.95–2.03 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. All Ge–O bond lengths are 1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ta5+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ta5+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ta5+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ta5+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1758174
title: Materials Data on Fe2CuO4 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: 10.17188/1758175
title: Materials Data on Ca5MgN4 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: 10.17188/1758176
title: Materials Data on BaFe2Si2O7 by Materials Project

description: BaFe2Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.04 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three SiO4 tetrahedra, corners with two equivalent FeO4 trigonal pyramids, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.04–2.46 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with four SiO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.04 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent FeO4 trigonal pyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with two equivalent FeO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Fe2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one Si4+ atom.
DOI: 10.17188/1758177
title: Materials Data on Nb2O2F3 by Materials Project

description: Nb2O2F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. There are a spread of Nb–F bond distances ranging from 2.10–2.15 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. There are a spread of Nb–F bond distances ranging from 2.11–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+3.50+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb+3.50+ atoms.
DOI: 10.17188/1758179
title: Materials Data on ScAlGe by Materials Project

description: ScAlGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Sc–Al bond lengths are 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.78–2.99 Å. Al is bonded in a 4-coordinate geometry to four equivalent Sc and four equivalent Ge atoms. All Al–Ge bond lengths are 2.66 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Al atoms.
DOI: 10.17188/1758180
title: Materials Data on Ba2CaMnFe2F14 by Materials Project

description: Ba2CaMnFe2F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.28 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.65 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–F bond distances ranging from 1.93–2.02 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Mn2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mn2+, and one Fe3+ atom.
DOI: 10.17188/1758181
title: Materials Data on SrCoAs2O7 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: 10.17188/1758182
title: Materials Data on Mn3V3(TeO8)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1758183
title: Materials Data on ScZnAu2 by Materials Project

description: ScAu2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScAu2Zn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Au atoms. Both Sc–Au bond lengths are 2.62 Å. Au is bonded in a linear geometry to one Sc and one Zn atom. The Au–Zn bond length is 2.67 Å. Zn is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1758184
title: Materials Data on LiFe7(OF3)3 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: 10.17188/1758185
title: Materials Data on Li3CrPCO7 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: 10.17188/1758186
title: Materials Data on Pr3Ho by Materials Project

description: HoPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Pr atoms to form HoPr12 cuboctahedra that share corners with four equivalent HoPr12 cuboctahedra, corners with eight equivalent PrPr8Ho4 cuboctahedra, edges with eight equivalent HoPr12 cuboctahedra, edges with sixteen equivalent PrPr8Ho4 cuboctahedra, faces with four equivalent HoPr12 cuboctahedra, and faces with fourteen PrPr8Ho4 cuboctahedra. There are four shorter (3.67 Å) and eight longer (3.68 Å) Ho–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Ho and eight Pr atoms to form PrPr8Ho4 cuboctahedra that share corners with twelve equivalent PrPr8Ho4 cuboctahedra, edges with eight equivalent HoPr12 cuboctahedra, edges with sixteen PrPr8Ho4 cuboctahedra, faces with four equivalent HoPr12 cuboctahedra, and faces with fourteen PrPr8Ho4 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.68 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Ho and eight equivalent Pr atoms to form PrPr8Ho4 cuboctahedra that share corners with four equivalent PrPr8Ho4 cuboctahedra, corners with eight equivalent HoPr12 cuboctahedra, edges with twenty-four PrPr8Ho4 cuboctahedra, faces with six equivalent HoPr12 cuboctahedra, and faces with twelve PrPr8Ho4 cuboctahedra.
DOI: 10.17188/1758187
title: Materials Data on Sr7Ge6 by Materials Project

description: Sr7Ge6 is delta Molybdenum Boride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.20–3.34 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.34–3.77 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.24–3.62 Å. In the fourth Sr site, Sr is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.12–3.67 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Sr and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to seven Sr and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Sr and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two Ge atoms. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1758189
title: Materials Data on EuNi9Ge4 by Materials Project

description: EuNi9Ge4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.43 Å) and eight longer (3.48 Å) Eu–Ni bond lengths. All Eu–Ge bond lengths are 3.40 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Eu, six Ni, and four equivalent Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.43–2.66 Å. There are two shorter (2.55 Å) and two longer (2.59 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a cuboctahedral geometry to eight Ni and four equivalent Ge atoms. All Ni–Ni bond lengths are 2.45 Å. All Ni–Ge bond lengths are 2.43 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Eu, eight Ni, and two equivalent Ge atoms. There are two shorter (2.49 Å) and one longer (2.72 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.52 Å. Ge is bonded in a 12-coordinate geometry to two equivalent Eu, seven Ni, and three equivalent Ge atoms. There are two shorter (2.68 Å) and one longer (2.70 Å) Ge–Ge bond lengths.
DOI: 10.17188/1758190
title: Materials Data on LiVSiO4 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: 10.17188/1758193
title: Materials Data on RbAs4(HO4)3 by Materials Project

description: Rb(AsO3)2(HAsO2)2HO2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two arsonous acid molecules, one water water molecule, and one Rb(AsO3)2 cluster. In the Rb(AsO3)2 cluster, Rb1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.33 Å) and one longer (2.36 Å) Rb–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.34–1.93 Å. In the second As5+ site, As5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.43–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Rb1+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ atom.
DOI: 10.17188/1758194
title: Materials Data on CeYMg4 by Materials Project

description: Mg4CeY is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg, three equivalent Ce, and three equivalent Y atoms to form a mixture of edge, face, and corner-sharing MgCe3Y3Mg6 cuboctahedra. There are three shorter (3.01 Å) and three longer (3.02 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.54 Å. All Mg–Y bond lengths are 3.54 Å. Ce is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Y atoms. All Ce–Y bond lengths are 3.69 Å. Y is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Ce atoms.
DOI: 10.17188/1758195
title: Materials Data on NbO3 by Materials Project

description: NbO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded to twelve equivalent O atoms to form a mixture of corner and face-sharing NbO12 cuboctahedra. There are six shorter (2.24 Å) and six longer (2.37 Å) Nb–O bond lengths. O is bonded in a see-saw-like geometry to four equivalent Nb atoms.
DOI: 10.17188/1758196
title: Materials Data on Li4V3P8O29 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: 10.17188/1758197
title: Materials Data on InFe11O16 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: 10.17188/1758198
title: Materials Data on VNi3Sb2(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1758199
title: Materials Data on Na(CoO2)3 by Materials Project

description: Na(CoO2)3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.45 Å) and two longer (2.47 Å) Na–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There is four shorter (1.89 Å) and two longer (1.90 Å) Co–O bond length. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaCo3 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaCo3 trigonal pyramids.
DOI: 10.17188/1758200
title: Materials Data on Na2LiScCl6 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: 10.17188/1758201
title: Materials Data on Mn3CdTe4 by Materials Project

description: Mn3CdTe4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with six equivalent MnTe6 octahedra, edges with four equivalent CdTe6 octahedra, and edges with eight MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–Te bond distances ranging from 2.95–2.99 Å. In the second Mn2+ site, Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four equivalent MnTe6 octahedra, and edges with twelve MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.86 Å) and four longer (2.95 Å) Mn–Te bond lengths. Cd2+ is bonded to six Te2- atoms to form CdTe6 octahedra that share corners with two equivalent MnTe6 octahedra, corners with four equivalent CdTe6 octahedra, edges with four equivalent CdTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.95 Å) and two longer (3.10 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing TeMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Te2- site, Te2- is bonded to six Mn2+ atoms to form TeMn6 octahedra that share corners with six TeMn6 octahedra and edges with twelve TeMn5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to two equivalent Mn2+ and four equivalent Cd2+ atoms to form TeMn2Cd4 octahedra that share corners with six TeMn6 octahedra and edges with twelve TeMn5Cd octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1758202
title: Materials Data on WOF4 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: 10.17188/1758203
title: Materials Data on NaHCO3 by Materials Project

description: NaHCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom.
DOI: 10.17188/1758204
title: Materials Data on CeTeCl by Materials Project

description: CeTeCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to five equivalent Te2- and four equivalent Cl1- atoms. There are a spread of Ce–Te bond distances ranging from 3.28–3.35 Å. There are a spread of Ce–Cl bond distances ranging from 3.00–3.06 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Ce3+ and six equivalent Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.57–3.85 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and six equivalent Te2- atoms.