cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280933
title: Materials Data on Na2Cu3(SiO3)4 by Materials Project

description: Na2Cu3(SiO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.72 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 2.29–2.61 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (2.06 Å) Cu–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Na1+, one Cu2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONa2CuSi tetrahedra.
DOI: 10.17188/1280934
title: Materials Data on Os4C13SO13 (SG: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: 10.17188/1280935
title: Materials Data on RuC3Br2O3 by Materials Project

description: RuBr2(CO)3 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules and two RuBr2 clusters. In each RuBr2 cluster, Ru4+ is bonded in a 6-coordinate geometry to three Br1- atoms. There are one shorter (2.59 Å) and two longer (2.64 Å) Ru–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ru4+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Ru4+ atoms.
DOI: 10.17188/1280936
title: Materials Data on Cu3Mo2O9 by Materials Project

description: Cu3Mo2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–57°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four MoO4 tetrahedra and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.19 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.59 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cu–O bond distances ranging from 1.87–2.26 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom.
DOI: 10.17188/1280938
title: Materials Data on Be5Pd by Materials Project

description: Be5Pd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be and four equivalent Pd atoms to form distorted BeBe12Pd4 tetrahedra that share corners with twelve equivalent BeBe9Pd3 cuboctahedra, faces with twenty-eight equivalent BeBe9Pd3 cuboctahedra, and faces with twelve equivalent BeBe12Pd4 tetrahedra. All Be–Be bond lengths are 2.48 Å. All Be–Pd bond lengths are 2.59 Å. In the second Be site, Be is bonded to nine Be and three equivalent Pd atoms to form distorted BeBe9Pd3 cuboctahedra that share corners with eighteen equivalent BeBe9Pd3 cuboctahedra, corners with three equivalent BeBe12Pd4 tetrahedra, edges with six equivalent BeBe9Pd3 cuboctahedra, faces with eighteen equivalent BeBe9Pd3 cuboctahedra, and faces with seven equivalent BeBe12Pd4 tetrahedra. All Be–Be bond lengths are 2.12 Å. All Be–Pd bond lengths are 2.48 Å. Pd is bonded in a 12-coordinate geometry to sixteen Be atoms.
DOI: 10.17188/1280939
title: Materials Data on KRb2ScF6 by Materials Project

description: Rb2KScF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.86–3.21 Å. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are four shorter (2.62 Å) and two longer (2.65 Å) K–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are two shorter (2.04 Å) and four longer (2.05 Å) Sc–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one K1+, and one Sc3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one K1+, and one Sc3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one K1+, and one Sc3+ atom.
DOI: 10.17188/1280940
title: Materials Data on Cs4TlSbCl12 by Materials Project

description: Cs4TlSbCl12 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with two equivalent TlCl6 octahedra, and faces with two equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.59–4.03 Å. Tl3+ is bonded to six Cl1- atoms to form TlCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.64 Å) and four longer (2.65 Å) Tl–Cl bond lengths. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.42 Å) and four longer (2.43 Å) Sb–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Tl3+ atom to form a mixture of distorted edge and corner-sharing ClCs4Tl square pyramids.
DOI: 10.17188/1280941
title: Materials Data on P6N7Cl9 by Materials Project

description: P6N7Cl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight P6N7Cl9 clusters. there are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is two shorter (1.58 Å) and one longer (1.74 Å) P–N bond length. The P–Cl bond length is 2.04 Å. In the third P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is two shorter (1.58 Å) and one longer (1.74 Å) P–N bond length. The P–Cl bond length is 2.04 Å. In the fourth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.03 Å) P–Cl bond lengths. In the fifth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the sixth P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.74 Å. The P–Cl bond length is 2.04 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1280942
title: Materials Data on K2PdC4(SN)4 by Materials Project

description: K2PdC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to five N3- and three S2- atoms. There are a spread of K–N bond distances ranging from 2.78–3.27 Å. There are a spread of K–S bond distances ranging from 3.41–3.73 Å. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.39 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Pd2+, and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one K1+, one Pd2+, and one C4+ atom.
DOI: 10.17188/1280943
title: Materials Data on RbLiBi2(MoO4)4 by Materials Project

description: RbLiBi2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.19 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.63 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Li1+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo6+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one Mo6+ atom.
DOI: 10.17188/1280944
title: Materials Data on PrIn2Cl5 by Materials Project

description: PrIn2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded to seven Cl1- atoms to form edge-sharing PrCl7 pentagonal bipyramids. There are a spread of Pr–Cl bond distances ranging from 2.80–2.89 Å. In1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.21–3.34 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Pr3+ and four equivalent In1+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pr3+ and four equivalent In1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pr3+ and two equivalent In1+ atoms.
DOI: 10.17188/1280945
title: Materials Data on Fe3WC14(SO7)2 by Materials Project

description: WFe3C9S2O9(CO)5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules and four WFe3C9S2O9 clusters. In each WFe3C9S2O9 cluster, W6+ is bonded in a single-bond geometry to one S2- atom. The W–S bond length is 2.54 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.21+ and two S2- atoms to form distorted edge-sharing FeC3S2 trigonal bipyramids. There is two shorter (1.78 Å) and one longer (1.81 Å) Fe–C bond length. There are one shorter (2.27 Å) and one longer (2.30 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to three C+1.21+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Fe–S bond lengths. There are five inequivalent C+1.21+ sites. In the first C+1.21+ site, C+1.21+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.21+ site, C+1.21+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.21+ site, C+1.21+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.21+ site, C+1.21+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.21+ site, C+1.21+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one W6+ and three Fe3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.21+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.21+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.21+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.21+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.21+ atom.
DOI: 10.17188/1280946
title: Materials Data on La4(GeS4)3 by Materials Project

description: La4(GeS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.12 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.42 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.23 Å) and one longer (2.27 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SLa3Ge tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ge4+ atom.
DOI: 10.17188/1280947
title: Materials Data on SbC(N3Cl2)3 by Materials Project

description: CN9SbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN9 clusters and four SbCl6 clusters. In each CN9 cluster, C4+ is bonded in a trigonal planar geometry to three N+0.33- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–N bond length. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.13 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.26 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.26 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.13 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.26 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. The N–N bond length is 1.13 Å. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the ninth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.41–2.43 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.