cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708378
title: Materials Data on VCr3GaSe8 by Materials Project

description: VCr3GaSe8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V5+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent CrSe6 octahedra. There are three shorter (2.43 Å) and three longer (2.69 Å) V–Se bond lengths. Cr+2.67+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with two equivalent VSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.60 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent VSe6 octahedra and corners with nine equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are one shorter (2.45 Å) and three longer (2.47 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr+2.67+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga tetrahedra. In the second Se2- site, Se2- is bonded to one V5+, two equivalent Cr+2.67+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeVCr2Ga tetrahedra. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Cr+2.67+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one V5+ and two equivalent Cr+2.67+ atoms.
DOI: 10.17188/1708379
title: Materials Data on K3V2P2O8F3 by Materials Project

description: K3V2P2O8F3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.66 Å) and two longer (2.75 Å) K–O bond lengths. There are one shorter (2.65 Å) and two longer (2.67 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.65 Å) and two longer (2.99 Å) K–O bond lengths. There are two shorter (2.61 Å) and one longer (3.18 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.68 Å) and two longer (2.87 Å) K–O bond lengths. There are two shorter (2.63 Å) and one longer (2.67 Å) K–F bond lengths. V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share a cornercorner with one VO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. There are one shorter (2.00 Å) and one longer (2.16 Å) V–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one V3+ atom.
DOI: 10.17188/1708380
title: Materials Data on Li2CrP4(H4O5)4 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: 10.17188/1708381
title: Materials Data on TiP2(HO4)2 by Materials Project

description: Ti(HPO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Ti(HPO4)2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two 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 1.00 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1708382
title: Materials Data on KCd(CO2)3 by Materials Project

description: KCd(CO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.94 Å. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.40 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. Both C–O bond lengths are 1.25 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cd2+, and one C3+ atom.
DOI: 10.17188/1708383
title: Materials Data on SrCaNi(PO4)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: 10.17188/1708385
title: Materials Data on LaSn by Materials Project

description: LaSn crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are seven inequivalent La sites. In the first La site, La is bonded to seven Sn atoms to form a mixture of corner, edge, and face-sharing LaSn7 pentagonal bipyramids. There are a spread of La–Sn bond distances ranging from 3.19–3.50 Å. In the second La site, La is bonded in a 2-coordinate geometry to nine Sn atoms. There are a spread of La–Sn bond distances ranging from 3.20–3.94 Å. In the third La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.17–3.93 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of La–Sn bond distances ranging from 3.27–3.74 Å. In the fifth La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of La–Sn bond distances ranging from 3.37–3.46 Å. In the sixth La site, La is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing LaSn7 pentagonal bipyramids. There are a spread of La–Sn bond distances ranging from 3.34–3.64 Å. In the seventh La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.28–3.59 Å. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight La atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.07 Å. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to six La and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to seven La and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to seven La and three Sn atoms. There are one shorter (3.02 Å) and one longer (3.28 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 6-coordinate geometry to six La and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a hexagonal planar geometry to four equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the ninth Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. In the tenth Sn site, Sn is bonded in a 9-coordinate geometry to nine La atoms. In the eleventh Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 3.13 Å.
DOI: 10.17188/1708386
title: Materials Data on NaFe9Si6B3H3O31 by Materials Project

description: NaFe9B3Si6H3O31 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.67–2.89 Å. There are two inequivalent Fe+2.78+ sites. In the first Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 2.03–2.15 Å. In the second Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.78+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.78+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.78+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.78+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Fe+2.78+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe+2.78+ atoms.
DOI: 10.17188/1708387
title: Materials Data on Cr2P3O10 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: 10.17188/1708388
title: Materials Data on Yb4Co by Materials Project

description: Yb4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Yb4Co clusters. Yb is bonded in a single-bond geometry to one Co atom. The Yb–Co bond length is 2.43 Å. Co is bonded in a tetrahedral geometry to four equivalent Yb atoms.
DOI: 10.17188/1708389
title: Materials Data on LiV4O5F7 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: 10.17188/1708390
title: Materials Data on Y4C7 by Materials Project

description: Y4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six C+1.71- atoms to form distorted YC6 octahedra that share corners with two equivalent YC7 octahedra and edges with seven YC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–C bond distances ranging from 2.52–2.65 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight C+1.71- atoms. There are a spread of Y–C bond distances ranging from 2.43–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to nine C+1.71- atoms. There are a spread of Y–C bond distances ranging from 2.41–2.94 Å. In the fourth Y3+ site, Y3+ is bonded to seven C+1.71- atoms to form distorted YC7 octahedra that share corners with two equivalent YC6 octahedra, a cornercorner with one CY4C trigonal bipyramid, and edges with five YC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–C bond distances ranging from 2.48–3.06 Å. There are seven inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Y3+ and two C+1.71- atoms. Both C–C bond lengths are 1.33 Å. In the second C+1.71- site, C+1.71- is bonded in a 4-coordinate geometry to three Y3+ and two C+1.71- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) C–C bond length. In the third C+1.71- site, C+1.71- is bonded to six Y3+ atoms to form CY6 octahedra that share a cornercorner with one CY4C trigonal bipyramid, edges with six CY6 octahedra, and edges with two equivalent CY4C trigonal bipyramids. In the fourth C+1.71- site, C+1.71- is bonded in a 4-coordinate geometry to four Y3+ and one C+1.71- atom. In the fifth C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to four Y3+ and one C+1.71- atom. In the sixth C+1.71- site, C+1.71- is bonded to four Y3+ and one C+1.71- atom to form distorted CY4C trigonal bipyramids that share a cornercorner with one YC7 octahedra, corners with five CY6 octahedra, corners with two equivalent CY4C trigonal bipyramids, and edges with three CY6 octahedra. The corner-sharing octahedra tilt angles range from 2–96°. In the seventh C+1.71- site, C+1.71- is bonded to five Y3+ and one C+1.71- atom to form distorted CY5C octahedra that share corners with four equivalent CY4C trigonal bipyramids, edges with four CY6 octahedra, and an edgeedge with one CY4C trigonal bipyramid.
DOI: 10.17188/1708392
title: Materials Data on Be2Tl2Zn(O3F4)2 by Materials Project

description: Be2ZnTl2(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be is bonded in a tetrahedral geometry to four F atoms. There is two shorter (1.57 Å) and two longer (1.58 Å) Be–F bond length. Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.32 Å. Tl is bonded in a 6-coordinate geometry to two O and four F atoms. There are one shorter (2.23 Å) and one longer (2.35 Å) Tl–O bond lengths. There are a spread of Tl–F bond distances ranging from 2.25–2.41 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Zn, one Tl, and one O atom. The O–O bond length is 1.43 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Zn, one Tl, and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.26 Å. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Be and one Tl atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one Be and one Tl atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Be and one Tl atom. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Be and one Tl atom.
DOI: 10.17188/1708393
title: Materials Data on CsRb14Tl27 by Materials Project

description: CsRb14Tl27 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six equivalent Rb and twelve Tl atoms. All Cs–Rb bond lengths are 4.49 Å. There are six shorter (4.34 Å) and six longer (4.46 Å) Cs–Tl bond lengths. There are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to eight Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.83–4.40 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to nine Tl atoms. There are six shorter (4.18 Å) and three longer (4.35 Å) Rb–Tl bond lengths. In the third Rb site, Rb is bonded in a 9-coordinate geometry to one Cs and nine Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.95–4.13 Å. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to one Cs, four Rb, and seven Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.32–3.63 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to six Rb and six Tl atoms. All Tl–Tl bond lengths are 3.45 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to six Rb and six Tl atoms. There are three shorter (3.20 Å) and three longer (3.53 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to four Rb and six Tl atoms. All Tl–Tl bond lengths are 3.19 Å. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six Rb and four Tl atoms. The Tl–Tl bond length is 3.32 Å. In the sixth Tl site, Tl is bonded to one Cs, two equivalent Rb, and nine Tl atoms to form a mixture of distorted corner and face-sharing TlCsRb2Tl9 cuboctahedra. There are one shorter (3.19 Å) and two longer (3.40 Å) Tl–Tl bond lengths.
DOI: 10.17188/1708394
title: Materials Data on Fe5(NiS2)4 by Materials Project

description: Fe5Ni4S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent FeS4 tetrahedra and corners with twelve equivalent NiS4 tetrahedra. All Fe–S bond lengths are 2.31 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with six equivalent FeS4 tetrahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.13 Å) and three longer (2.22 Å) Fe–S bond lengths. Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with six equivalent NiS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.10 Å) and three longer (2.22 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Fe2+ and two equivalent Ni+1.50+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Ni+1.50+ atoms.
DOI: 10.17188/1708395
title: Materials Data on TaMn2Nb by Materials Project

description: TaNbMn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaNbMn2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Mn atoms. Both Ta–Mn bond lengths are 2.42 Å. Nb is bonded in a linear geometry to two equivalent Mn atoms. Both Nb–Mn bond lengths are 2.45 Å. Mn is bonded in a linear geometry to one Ta and one Nb atom.
DOI: 10.17188/1708396
title: Materials Data on H6PbC3S2IN by Materials Project

description: PbC3NH6S2I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbC3NH6S2I sheet oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 6-coordinate geometry to three S2- and three equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.38 Å. There are a spread of Pb–I bond distances ranging from 3.21–3.72 Å. There are two inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.72 Å) and one longer (1.74 Å) C–S bond length. N3- is bonded in a trigonal planar geometry to three C atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. The H–C bond length is 1.09 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. The H–C bond length is 1.10 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. The H–C bond length is 1.10 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and one C atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and one C atom. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.