cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653974
title: Materials Data on In2BiSe4I by Materials Project

description: In2BiSe4I crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two In2BiSe4I ribbons oriented in the (1, 0, 0) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent BiSe5 square pyramids, edges with two equivalent InSe6 octahedra, edges with three equivalent BiSe5 square pyramids, and edges with two equivalent InSe3I tetrahedra. There are a spread of In–Se bond distances ranging from 2.68–3.11 Å. In the second In3+ site, In3+ is bonded to three Se2- and one I1- atom to form InSe3I tetrahedra that share corners with two equivalent InSe3I tetrahedra and edges with two equivalent InSe6 octahedra. There are one shorter (2.64 Å) and two longer (2.66 Å) In–Se bond lengths. The In–I bond length is 2.76 Å. Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with two equivalent InSe6 octahedra, edges with three equivalent InSe6 octahedra, and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.74–3.13 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SeIn2Bi3 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three In3+ atoms. I1- is bonded in a single-bond geometry to one In3+ atom.
DOI: 10.17188/1653976
title: Materials Data on Nd2Ni7 by Materials Project

description: Nd2Ni7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.91–3.30 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.91–3.30 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.89–3.18 Å. In the fourth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.91–3.30 Å. In the fifth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.91–3.30 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Nd and six equivalent Ni atoms to form NiNd6Ni6 cuboctahedra that share corners with twelve equivalent NiNd5Ni7 cuboctahedra, edges with six equivalent NiNd6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms. There are three shorter (2.44 Å) and three longer (2.48 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four Nd and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiNd4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the fifth Ni site, Ni is bonded to four Nd and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiNd4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å. In the sixth Ni site, Ni is bonded to five Nd and seven Ni atoms to form distorted NiNd5Ni7 cuboctahedra that share corners with seventeen NiNd6Ni6 cuboctahedra, edges with eight NiNd4Ni8 cuboctahedra, and faces with fourteen NiNd6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å.
DOI: 10.17188/1653977
title: Materials Data on Sm2CdSb3 by Materials Project

description: (SmSb)2CdSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one cadmium molecule, and two stibanylidynesamarium molecules.
DOI: 10.17188/1653979
title: Materials Data on Sc2CuHg by Materials Project

description: Sc2CuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2CuHg ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Cu and one Hg atom. The Sc–Cu bond length is 2.52 Å. The Sc–Hg bond length is 2.92 Å. Cu is bonded in a linear geometry to two equivalent Sc atoms. Hg is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1653981
title: Materials Data on Ca2Al2SiO7 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: 10.17188/1653982
title: Materials Data on Li2CoSnO4 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: 10.17188/1653983
title: Materials Data on LiV3P5O19 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: 10.17188/1653984
title: Materials Data on Zn3P2(H2O3)4 by Materials Project

description: Zn3P2(H2O3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms.
DOI: 10.17188/1653985
title: Materials Data on YAlFe by Materials Project

description: AlFeY crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Y, five Fe, and seven Al atoms. There are one shorter (3.27 Å) and two longer (3.29 Å) Y–Y bond lengths. There are a spread of Y–Fe bond distances ranging from 3.04–3.19 Å. There are a spread of Y–Al bond distances ranging from 3.13–3.17 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Y, seven Fe, and five Al atoms. The Y–Y bond length is 3.09 Å. There are a spread of Y–Fe bond distances ranging from 3.07–3.20 Å. There are a spread of Y–Al bond distances ranging from 3.03–3.21 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Y and six Al atoms to form FeY6Al6 cuboctahedra that share corners with four equivalent AlY6Al2Fe4 cuboctahedra, corners with fourteen FeY6Al6 cuboctahedra, edges with six FeY6Al6 cuboctahedra, faces with four equivalent FeY6Al2Fe4 cuboctahedra, and faces with fourteen AlY6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.62–2.75 Å. In the second Fe site, Fe is bonded to six Y, four Fe, and two equivalent Al atoms to form distorted FeY6Al2Fe4 cuboctahedra that share corners with eight FeY6Al6 cuboctahedra, corners with ten AlY6Al2Fe4 cuboctahedra, edges with two equivalent FeY6Al2Fe4 cuboctahedra, edges with four equivalent AlY6Al4Fe2 cuboctahedra, faces with eight AlY6Al2Fe4 cuboctahedra, and faces with ten FeY6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.87 Å. Both Fe–Al bond lengths are 2.62 Å. In the third Fe site, Fe is bonded to six Y, four equivalent Fe, and two equivalent Al atoms to form distorted FeY6Al2Fe4 cuboctahedra that share corners with six FeY6Al6 cuboctahedra, corners with twelve AlY6Al2Fe4 cuboctahedra, edges with six FeY6Al6 cuboctahedra, faces with eight equivalent FeY6Al2Fe4 cuboctahedra, and faces with ten AlY6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.63 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Y, four Fe, and two equivalent Al atoms to form distorted AlY6Al2Fe4 cuboctahedra that share corners with four equivalent AlY6Al4Fe2 cuboctahedra, corners with eight FeY6Al6 cuboctahedra, edges with six equivalent AlY6Al2Fe4 cuboctahedra, faces with eight AlY6Al2Fe4 cuboctahedra, and faces with twelve FeY6Al6 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the second Al site, Al is bonded to six Y, two equivalent Fe, and four Al atoms to form distorted AlY6Al4Fe2 cuboctahedra that share corners with eight AlY6Al2Fe4 cuboctahedra, corners with ten FeY6Al2Fe4 cuboctahedra, edges with two equivalent AlY6Al4Fe2 cuboctahedra, edges with four equivalent FeY6Al2Fe4 cuboctahedra, faces with eight FeY6Al6 cuboctahedra, and faces with ten AlY6Al2Fe4 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.73 Å) Al–Al bond lengths.
DOI: 10.17188/1653986
title: Materials Data on Th5Pb3 by Materials Project

description: Th5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Th–Pb bond lengths are 3.38 Å. In the second Th site, Th is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Th–Pb bond distances ranging from 3.25–3.53 Å. Pb is bonded in a 9-coordinate geometry to nine Th atoms.
DOI: 10.17188/1653987
title: Materials Data on ErNbO2 by Materials Project

description: ErNbO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er is bonded to six equivalent O atoms to form edge-sharing ErO6 octahedra. There are two shorter (2.29 Å) and four longer (2.31 Å) Er–O bond lengths. Nb is bonded in a square co-planar geometry to four equivalent O atoms. All Nb–O bond lengths are 2.21 Å. O is bonded to three equivalent Er and two equivalent Nb atoms to form a mixture of distorted edge and corner-sharing OEr3Nb2 trigonal bipyramids.
DOI: 10.17188/1653988
title: Materials Data on VHg4P2O9 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: 10.17188/1653989
title: Materials Data on Na2La2PtO6 by Materials Project

description: Na2La2PtO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.42 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.43 Å. In the third 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 2.51–2.91 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.90 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.64 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.72 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share a faceface with one NaO6 pentagonal pyramid. There are a spread of Pt–O bond distances ranging from 2.04–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Na1+, three La3+, and one Pt4+ atom. In the second O2- site, O2- is bonded to two Na1+, three La3+, and one Pt4+ atom to form distorted ONa2La3Pt octahedra that share corners with seven ONa2La3Pt octahedra, edges with four ONa3La2Pt octahedra, and faces with three ONa2La3Pt octahedra. The corner-sharing octahedra tilt angles range from 3–64°. In the third O2- site, O2- is bonded to three Na1+, two La3+, and one Pt4+ atom to form distorted ONa3La2Pt octahedra that share corners with ten ONa2La3Pt octahedra, edges with four ONa3La2Pt octahedra, and faces with two ONa3La2Pt octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the fourth O2- site, O2- is bonded to two Na1+, three La3+, and one Pt4+ atom to form distorted ONa2La3Pt octahedra that share corners with ten ONa2La3Pt octahedra, edges with four ONa3La2Pt octahedra, and faces with two ONa3La2Pt octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the fifth O2- site, O2- is bonded to three Na1+, two La3+, and one Pt4+ atom to form distorted ONa3La2Pt octahedra that share corners with seven ONa2La3Pt octahedra, edges with four ONa2La3Pt octahedra, and faces with three ONa3La2Pt octahedra. The corner-sharing octahedra tilt angles range from 3–64°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Na1+, three La3+, and one Pt4+ atom.
DOI: 10.17188/1653990
title: Materials Data on ZrAlCr3 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: 10.17188/1653992
title: Materials Data on BaAl2Si3O14 by Materials Project

description: BaAl2Si3O14 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.20 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one O atom.
DOI: 10.17188/1653993
title: Materials Data on LaMg2 by Materials Project

description: Mg2La is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent La atoms to form a mixture of corner, edge, and face-sharing MgLa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. All Mg–La bond lengths are 3.71 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent La atoms to form a mixture of corner, edge, and face-sharing MgLa6Mg6 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are four shorter (3.55 Å) and two longer (3.72 Å) Mg–La bond lengths. La is bonded in a 6-coordinate geometry to twelve Mg and one La atom. The La–La bond length is 3.33 Å.
DOI: 10.17188/1653994
title: Materials Data on LiIrN2 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: 10.17188/1653995
title: Materials Data on K8MgCo2(Mo4O15)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: 10.17188/1653996
title: Materials Data on ErZnPt by Materials Project

description: ErPtZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Er–Pt bond distances ranging from 2.89–2.96 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Zn atoms. There are a spread of Pt–Zn bond distances ranging from 2.68–2.71 Å. Zn is bonded in a 4-coordinate geometry to four equivalent Pt atoms.
DOI: 10.17188/1653997
title: Materials Data on Cs3PrCl6 by Materials Project

description: Cs3PrCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.72–4.11 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.87 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.90 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.75–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.78 Å) and four longer (2.79 Å) Pr–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Pr3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Pr3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Pr3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Cs1+ and one Pr3+ atom to form distorted face-sharing ClCs4Pr square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Pr3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Pr3+ atom.
DOI: 10.17188/1653998
title: Materials Data on LiCr3O8 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: 10.17188/1653999
title: Materials Data on CsLaZr6CCl18 by Materials Project

description: CsLaZr6CCl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are six shorter (3.87 Å) and six longer (4.05 Å) Cs–Cl bond lengths. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 49°. All La–Cl bond lengths are 2.83 Å. Zr3+ is bonded to one C4- and five Cl1- atoms to form ZrCCl5 octahedra that share a cornercorner with one LaCl6 octahedra, a cornercorner with one ZrCCl5 octahedra, and edges with four equivalent ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. The Zr–C bond length is 2.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.72 Å. C4- is bonded in an octahedral geometry to six equivalent Zr3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one La3+, and one Zr3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Zr3+ atoms.