cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701285
title: Materials Data on Rb6Mn2CrCl12 by Materials Project

description: Rb6CrMn2Cl12 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.61 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.30–3.61 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.61 Å. Cr2+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.45 Å) and four longer (2.55 Å) Cr–Cl bond lengths. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.52 Å) and four longer (2.55 Å) Mn–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Rb1+ and one Mn2+ atom to form distorted ClRb5Mn octahedra that share corners with seventeen ClRb4Cr2 octahedra, edges with eight ClRb5Mn octahedra, and faces with four equivalent ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Mn2+ atom to form distorted ClRb5Mn octahedra that share corners with seventeen ClRb4Mn2 octahedra, edges with eight equivalent ClRb5Mn octahedra, and faces with four equivalent ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third Cl1- site, Cl1- is bonded to five Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share corners with seventeen ClRb4Cr2 octahedra, edges with eight ClRb5Mn octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1701286
title: Materials Data on Ho(MnAl)6 by Materials Project

description: Ho(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.32 Å) Ho–Mn bond lengths. There are a spread of Ho–Al bond distances ranging from 2.91–3.05 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Ho, four Mn, and six Al atoms. There are two shorter (2.47 Å) and two longer (2.53 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.52–2.64 Å. In the second Mn site, Mn is bonded to two equivalent Ho, four equivalent Mn, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing MnHo2Mn4Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.62–2.67 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ho, six Mn, and three Al atoms. There are one shorter (2.71 Å) and two longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Ho, six Mn, and three Al atoms. There are one shorter (2.78 Å) and two longer (3.01 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, six Mn, and four Al atoms.
DOI: 10.17188/1701287
title: Materials Data on V20As11 by Materials Project

description: V20As11 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 4-coordinate geometry to four As atoms. There are a spread of V–As bond distances ranging from 2.51–2.53 Å. In the second V site, V is bonded in a 6-coordinate geometry to six As atoms. There are a spread of V–As bond distances ranging from 2.50–2.80 Å. In the third V site, V is bonded in a 5-coordinate geometry to five As atoms. There are a spread of V–As bond distances ranging from 2.49–2.85 Å. In the fourth V site, V is bonded in a 3-coordinate geometry to five As atoms. There are a spread of V–As bond distances ranging from 2.48–2.85 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six As atoms. There are a spread of V–As bond distances ranging from 2.53–2.76 Å. There are six inequivalent As sites. In the first As site, As is bonded in a 10-coordinate geometry to ten V atoms. In the second As site, As is bonded in a 10-coordinate geometry to ten V atoms. In the third As site, As is bonded in a 10-coordinate geometry to ten V atoms. In the fourth As site, As is bonded in a 10-coordinate geometry to eight V and two equivalent As atoms. Both As–As bond lengths are 2.43 Å. In the fifth As site, As is bonded in a 8-coordinate geometry to eight V atoms. In the sixth As site, As is bonded in a 10-coordinate geometry to eight V and two equivalent As atoms.
DOI: 10.17188/1701288
title: Materials Data on K2LiNdBr6 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: 10.17188/1701289
title: Materials Data on MgPd2Pb by Materials Project

description: MgPd2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPd2Pb ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.60 Å. Pd is bonded in a linear geometry to one Mg and one Pb atom. The Pd–Pb bond length is 2.56 Å. Pb is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1701290
title: Materials Data on TiAlN2 by Materials Project

description: TiAlN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent AlN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent AlN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–N bond lengths are 2.14 Å. Al3+ is bonded to six equivalent N3- atoms to form AlN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent AlN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Al–N bond lengths are 2.04 Å. N3- is bonded to three equivalent Ti3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing NTi3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1701291
title: Materials Data on LaFeWO6 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: 10.17188/1701292
title: Materials Data on Ba2Tb2Mn4O11 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: 10.17188/1701293
title: Materials Data on SbPO6 by Materials Project

description: (SbOPO4)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one SbOPO4 sheet oriented in the (0, 0, 1) direction. In the SbOPO4 sheet, Sb is bonded to six O atoms to form distorted SbO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.94–2.31 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Sb and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one P atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Sb atoms.
DOI: 10.17188/1701295
title: Materials Data on Mg3Bi by Materials Project

description: Mg3Bi is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent MgMg8Bi4 cuboctahedra, corners with eight equivalent BiMg12 cuboctahedra, edges with twenty-four MgMg8Bi4 cuboctahedra, faces with six equivalent BiMg12 cuboctahedra, and faces with twelve MgMg8Bi4 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. All Mg–Bi bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with twelve equivalent MgMg8Bi4 cuboctahedra, edges with eight equivalent BiMg12 cuboctahedra, edges with sixteen MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. All Mg–Bi bond lengths are 3.28 Å. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with eight equivalent MgMg8Bi4 cuboctahedra, edges with eight equivalent BiMg12 cuboctahedra, edges with sixteen equivalent MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra.
DOI: 10.17188/1701296
title: Materials Data on YSn3 by Materials Project

description: YSn3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Sn atoms to form a mixture of edge, face, and corner-sharing YSn12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.50 Å) Y–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Y atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.14 Å.
DOI: 10.17188/1701297
title: Materials Data on FePO4 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: 10.17188/1701298
title: Materials Data on Li3Mn2(SiO4)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: 10.17188/1701300
title: Materials Data on Zn3(Se2O7)2 by Materials Project

description: Zn3(Se2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.26 Å. There are two inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the second Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+5.50+ and two equivalent O2- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Se+5.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+, one Se+5.50+, and one O2- atom. The O–O bond length is 2.29 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Se+5.50+, and one O2- atom. The O–O bond length is 2.27 Å. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four O2- atoms.
DOI: 10.17188/1701302
title: Materials Data on MgSb by Materials Project

description: MgSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are four shorter (3.21 Å) and two longer (3.43 Å) Mg–Sb bond lengths. In the second Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six Sb2- atoms. There are two shorter (3.11 Å) and four longer (3.12 Å) Mg–Sb bond lengths. In the third Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.09–3.33 Å. There are three inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Mg2+ atoms. In the second Sb2- site, Sb2- is bonded in a 10-coordinate geometry to eight Mg2+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 3.22 Å. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Mg2+ atoms.
DOI: 10.17188/1701303
title: Materials Data on Cs3H(SeO4)2 by Materials Project

description: Cs3H(SeO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.50 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.26–3.55 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.46 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom.
DOI: 10.17188/1701304
title: Materials Data on TbNdCo4 by Materials Project

description: TbNdCo4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Nd and twelve equivalent Co atoms. All Tb–Nd bond lengths are 3.15 Å. All Tb–Co bond lengths are 3.01 Å. Nd is bonded in a 12-coordinate geometry to four equivalent Tb and twelve equivalent Co atoms. All Nd–Co bond lengths are 3.01 Å. Co is bonded to three equivalent Tb, three equivalent Nd, and six equivalent Co atoms to form a mixture of corner, edge, and face-sharing CoTb3Nd3Co6 cuboctahedra. There are three shorter (2.56 Å) and three longer (2.58 Å) Co–Co bond lengths.
DOI: 10.17188/1701305
title: Materials Data on Li4Mn3SbO8 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: 10.17188/1701306
title: Materials Data on Li4MnV(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1701307
title: Materials Data on LiP3W2O13 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: 10.17188/1701308
title: Materials Data on FeTe(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: 10.17188/1701309
title: Materials Data on V2Pb4(Se2O7)3 by Materials Project

description: V2Pb4(Se2O7)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.01 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.84 Å. In the second Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.01 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.86 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb3+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb3+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb3+, and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb3+, and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb3+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one Se+3.33+ atom.
DOI: 10.17188/1701310
title: Materials Data on RbMo2(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1701311
title: Materials Data on H10PbC6S2IN by Materials Project

description: (CH2)3PbC3NH4S2I crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six methane molecules and one PbC3NH4S2I ribbon oriented in the (1, 0, 0) direction. In the PbC3NH4S2I ribbon, Pb2+ is bonded in a 5-coordinate geometry to two S2- and three equivalent I1- atoms. Both Pb–S bond lengths are 2.75 Å. There are a spread of Pb–I bond distances ranging from 3.06–3.86 Å. There are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. In the second C+0.67- site, C+0.67- 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 (1.73 Å) and one longer (1.74 Å) C–S bond length. In the third C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to three C+0.67- atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Pb2+ and one C+0.67- atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Pb2+ and one C+0.67- atom. I1- is bonded in a 1-coordinate geometry to three equivalent Pb2+ atoms.