cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695026
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.03 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.15 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.04 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.71 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.63 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.54 Å) and two longer (2.55 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.66 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to three Mg and five Si atoms. In the eighth Si site, Si is bonded in a distorted body-centered cubic geometry to four Mg and four Si atoms.
DOI: 10.17188/1695027
title: Materials Data on HgCN2Cl2O by Materials Project

description: HgCN2OCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four HgCN2OCl2 clusters. In two of the HgCN2OCl2 clusters, Hg2+ is bonded in a distorted linear geometry to two Cl1- atoms. Both Hg–Cl bond lengths are 2.30 Å. C4+ is bonded in a linear geometry to one N1- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted linear geometry to one C4+ and one N1- atom. The N–N bond length is 1.23 Å. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one N1- and one Cl1- atom. The N–Cl bond length is 3.33 Å. O2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one N1- atom. In two of the HgCN2OCl2 clusters, Hg2+ is bonded in a distorted T-shaped geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 3.06 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Hg–Cl bond lengths. C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.39 Å. The C–O bond length is 1.20 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. O2- is bonded in a single-bond geometry to one Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1695028
title: Materials Data on Ba2FeBiS5 by Materials Project

description: Ba2BiFeS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.39 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent BiS6 octahedra and an edgeedge with one BiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Fe–S bond distances ranging from 2.21–2.29 Å. Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent BiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.57–3.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Fe3+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and one Bi3+ atom to form distorted corner-sharing SBa4Bi square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Bi3+ atom.
DOI: 10.17188/1695029
title: Materials Data on PrC2BrO7 by Materials Project

description: PrC2O7Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.94 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Pr3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one Br5+ atom. The O–Br bond length is 2.48 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one Br5+ atom. The O–Br bond length is 2.43 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. Br5+ is bonded in a 2-coordinate geometry to two O2- atoms.
DOI: 10.17188/1695030
title: Materials Data on Li32Mn5Cr11O48 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: 10.17188/1695031
title: Materials Data on NaCdN 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: 10.17188/1695032
title: Materials Data on MgAlSi4O15 by Materials Project

description: MgAlSi4O13O2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional and consists of four molecular oxygen molecules and one MgAlSi4O13 framework. In the MgAlSi4O13 framework, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 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 a cornercorner with one MgO6 octahedra, a cornercorner with one AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mg atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Al, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Al, and one Si atom.
DOI: 10.17188/1695033
title: Materials Data on Sc11Ga9 by Materials Project

description: Sc11Ga9 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are eight inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.83–3.11 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.82–3.13 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.72–3.07 Å. In the fourth Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.79–3.08 Å. In the fifth Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.81–3.10 Å. In the sixth Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.81–3.07 Å. In the seventh Sc site, Sc is bonded in a 6-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.74–3.21 Å. In the eighth Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.75–3.16 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight Sc atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc and two Ga atoms. There are one shorter (2.77 Å) and one longer (2.86 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a body-centered cubic geometry to eight Sc atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc and two Ga atoms. The Ga–Ga bond length is 2.79 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to seven Sc and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.54 Å. In the eighth Ga site, Ga is bonded in a 11-coordinate geometry to seven Sc and four Ga atoms. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to eight Sc and one Ga atom. The Ga–Ga bond length is 2.56 Å.
DOI: 10.17188/1695035
title: Materials Data on Ca2AgRh by Materials Project

description: Ca2RhAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Ag atoms. All Ca–Rh bond lengths are 3.09 Å. All Ca–Ag bond lengths are 3.09 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1695036
title: Materials Data on MnCuF6 by Materials Project

description: CuMnF6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CuMnF6 ribbon oriented in the (0, 1, 1) direction. Mn4+ is bonded in a linear geometry to two equivalent F1- atoms. Both Mn–F bond lengths are 1.10 Å. Cu2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.80–2.52 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cu2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Mn4+ and one Cu2+ atom.
DOI: 10.17188/1695037
title: Materials Data on La(YC3)2 by Materials Project

description: La(YC3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten C+1.50- atoms. There are a spread of La–C bond distances ranging from 2.62–2.87 Å. Y3+ is bonded in a 10-coordinate geometry to ten C+1.50- atoms. There are a spread of Y–C bond distances ranging from 2.43–2.76 Å. There are three inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to three equivalent La3+, two equivalent Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to five equivalent Y3+ and one C+1.50- atom. The C–C bond length is 1.30 Å. In the third C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to two equivalent La3+, three equivalent Y3+, and one C+1.50- atom.
DOI: 10.17188/1695038
title: Materials Data on KH2SNO3 by Materials Project

description: KNH2SO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.01 Å. N5+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom.
DOI: 10.17188/1695039
title: Materials Data on NaCaN3 by Materials Project

description: NaCaN3 is Ilmenite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded to six N1- atoms to form NaN6 octahedra that share corners with four equivalent CaN6 octahedra, edges with three equivalent NaN6 octahedra, and edges with four equivalent CaN6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of Na–N bond distances ranging from 2.48–2.55 Å. Ca2+ is bonded to six N1- atoms to form CaN6 octahedra that share corners with four equivalent NaN6 octahedra, edges with three equivalent CaN6 octahedra, and edges with four equivalent NaN6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. All Ca–N bond lengths are 2.45 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded to two equivalent Na1+ and two equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing NNa2Ca2 trigonal pyramids. In the second N1- site, N1- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1695040
title: Materials Data on PrPbO3 by Materials Project

description: PrPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr4+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–O bond lengths are 2.27 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent PrO6 octahedra. All Pb–O bond lengths are 3.21 Å. O2- is bonded in a linear geometry to two equivalent Pr4+ and four equivalent Pb2+ atoms.
DOI: 10.17188/1695041
title: Materials Data on Li2MnFeO4 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: 10.17188/1695042
title: Materials Data on Sm2TlBr5 by Materials Project

description: Sm2TlBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.97–3.18 Å. In the second Sm2+ site, Sm2+ is bonded to seven Br1- atoms to form distorted edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.98–3.11 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.31–3.93 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Sm2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fifth Br1- site, Br1- is bonded to four Sm2+ atoms to form a mixture of distorted edge and corner-sharing BrSm4 tetrahedra.
DOI: 10.17188/1695043
title: Materials Data on Sm3CrS6 by Materials Project

description: Sm3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.04 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.10 Å. In the third Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent SmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Sm–S bond distances ranging from 2.77–2.90 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent SmS7 pentagonal bipyramids. There are two shorter (2.41 Å) and four longer (2.49 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent SmS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.51 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Sm3+ and one Cr3+ atom to form distorted SSm3Cr trigonal pyramids that share corners with four SSm5 trigonal bipyramids, corners with three equivalent SSm3Cr trigonal pyramids, and a faceface with one SSm5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 trigonal bipyramids that share corners with four equivalent SSm4Cr trigonal bipyramids, corners with two equivalent SSm3Cr trigonal pyramids, edges with three SSm5 trigonal bipyramids, and a faceface with one SSm3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Sm3+ and one Cr3+ atom to form distorted SSm4Cr trigonal bipyramids that share corners with five SSm5 trigonal bipyramids, corners with two equivalent SSm3Cr trigonal pyramids, and edges with three SSm5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1695045
title: Materials Data on BH6N by Materials Project

description: NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NH3BH3 clusters. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.60 Å. All B–H bond lengths are 1.22 Å. N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1695046
title: Materials Data on Cs2VCl6 by Materials Project

description: Cs2VCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent VCl6 octahedra. All Cs–Cl bond lengths are 3.72 Å. V4+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All V–Cl bond lengths are 2.33 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one V4+ atom.