cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262045
title: Materials Data on Y3(SiRh)2 by Materials Project

description: Y3(RhSi)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to four equivalent Rh and five Si atoms. There are a spread of Y–Rh bond distances ranging from 2.90–3.10 Å. There are a spread of Y–Si bond distances ranging from 2.96–3.40 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to four equivalent Rh and five Si atoms. There are two shorter (3.02 Å) and two longer (3.10 Å) Y–Rh bond lengths. There are a spread of Y–Si bond distances ranging from 2.97–3.28 Å. Rh is bonded in a 9-coordinate geometry to six Y and three Si atoms. There are a spread of Rh–Si bond distances ranging from 2.49–2.52 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Rh atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eight Y and four equivalent Rh atoms.
DOI: 10.17188/1262046
title: Materials Data on La6P17Pd6 by Materials Project

description: La6Pd6P17 crystallizes in the cubic I-43m space group. The structure is three-dimensional. La+2.50+ is bonded in a 7-coordinate geometry to nine P+1.59- atoms. There are a spread of La–P bond distances ranging from 3.00–3.45 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent P+1.59- atoms. All Pd–P bond lengths are 2.36 Å. There are three inequivalent P+1.59- sites. In the first P+1.59- site, P+1.59- is bonded in a 5-coordinate geometry to three equivalent La+2.50+, two equivalent Pd2+, and one P+1.59- atom. The P–P bond length is 2.22 Å. In the second P+1.59- site, P+1.59- is bonded in a 6-coordinate geometry to three equivalent La+2.50+ and three equivalent P+1.59- atoms. In the third P+1.59- site, P+1.59- is bonded in an octahedral geometry to six equivalent La+2.50+ atoms.
DOI: 10.17188/1262052
title: Materials Data on Ce6P17Pd6 by Materials Project

description: Ce6Pd6P17 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ce+3.17+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Ce–P bond distances ranging from 2.92–3.17 Å. Pd+2.67+ is bonded in a square co-planar geometry to four equivalent P+2.06- atoms. All Pd–P bond lengths are 2.36 Å. There are three inequivalent P+2.06- sites. In the first P+2.06- site, P+2.06- is bonded in a 5-coordinate geometry to two equivalent Ce+3.17+, two equivalent Pd+2.67+, and one P+2.06- atom. The P–P bond length is 2.22 Å. In the second P+2.06- site, P+2.06- is bonded to three equivalent Ce+3.17+ and three equivalent P+2.06- atoms to form distorted PCe3P3 pentagonal pyramids that share corners with three equivalent PCe3P3 pentagonal pyramids and a faceface with one PCe6 octahedra. In the third P+2.06- site, P+2.06- is bonded to six equivalent Ce+3.17+ atoms to form face-sharing PCe6 octahedra.
DOI: 10.17188/1262054
title: Materials Data on NpI3 by Materials Project

description: NpI3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NpI3 sheets oriented in the (0, 1, 0) direction. Np3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Np–I bond distances ranging from 3.11–3.42 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Np3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Np3+ atoms.
DOI: 10.17188/1262055
title: Materials Data on Np2S3 by Materials Project

description: Np2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Np3+ sites. In the first Np3+ site, Np3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.73–2.79 Å. In the second Np3+ site, Np3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.80–3.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Np3+ atoms to form a mixture of distorted corner and edge-sharing SNp5 square pyramids. In the second S2- site, S2- is bonded to five Np3+ atoms to form a mixture of distorted corner and edge-sharing SNp5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Np3+ atoms.
DOI: 10.34740/kaggle/dsv/1890212
title: Gufhtugu Publications Dataset Challenge
DOI: 10.17188/1262056
title: Materials Data on NpF4 by Materials Project

description: NpF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Np4+ sites. In the first Np4+ site, Np4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Np–F bond distances ranging from 2.26–2.35 Å. In the second Np4+ site, Np4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Np–F bond distances ranging from 2.24–2.31 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Np4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Np4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np4+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Np4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np4+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Np4+ atoms.
DOI: 10.17188/1262057
title: Materials Data on LiYSn by Materials Project

description: LiYSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Y and four Sn atoms. There are a spread of Li–Y bond distances ranging from 3.09–3.49 Å. There are a spread of Li–Sn bond distances ranging from 2.71–3.16 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Y and four Sn atoms. There are three shorter (3.20 Å) and three longer (3.45 Å) Li–Y bond lengths. There are three shorter (2.74 Å) and one longer (2.99 Å) Li–Sn bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.18–3.39 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.18 Å) and three longer (3.36 Å) Y–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Y atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Y atoms.
DOI: 10.17188/1262058
title: Materials Data on P(WO4)2 by Materials Project

description: P(WO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent WO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of W–O bond distances ranging from 1.83–2.04 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one W+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom.
DOI: 10.17188/1262060
title: Materials Data on LiGaTe2 by Materials Project

description: LiGaTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Te2- atoms to form LiTe4 tetrahedra that share corners with four equivalent LiTe4 tetrahedra and corners with eight equivalent GaTe4 tetrahedra. All Li–Te bond lengths are 2.77 Å. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent GaTe4 tetrahedra and corners with eight equivalent LiTe4 tetrahedra. All Ga–Te bond lengths are 2.66 Å. Te2- is bonded to two equivalent Li1+ and two equivalent Ga3+ atoms to form corner-sharing TeLi2Ga2 tetrahedra.
DOI: 10.17188/1262061
title: Materials Data on ErHO2 by Materials Project

description: ErOOH crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.42 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Er3+ and one H1+ atom.
DOI: 10.17188/1262064
title: Materials Data on MgH12S2O9 by Materials Project

description: MgH12SO9S crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules and two MgH12SO9 ribbons oriented in the (0, 0, 1) direction. In each MgH12SO9 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. There are six 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. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.70 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent H1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1262065
title: Materials Data on Cs(Zr3I7)2 by Materials Project

description: Cs(Zr3I7)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Cs(Zr3I7)2 sheets oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 12-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.21 Å. There are two inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to five I1- atoms to form corner-sharing ZrI5 square pyramids. There are a spread of Zr–I bond distances ranging from 2.88–3.10 Å. In the second Zr+2.17+ site, Zr+2.17+ is bonded in a distorted see-saw-like geometry to four I1- atoms. All Zr–I bond lengths are 2.93 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.17+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.17+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.17+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Zr+2.17+ atoms.
DOI: 10.17188/1262066
title: Materials Data on K2Li14Pb3O14 by Materials Project

description: K2Li14Pb3O14 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (3.05 Å) and two longer (3.23 Å) K–O bond lengths. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PbO6 octahedra, corners with six LiO4 tetrahedra, and edges with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–41°. There is two shorter (1.94 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three PbO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one PbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–40°. There are a spread of Li–O bond distances ranging from 1.90–2.17 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one PbO6 octahedra, corners with seven LiO4 tetrahedra, edges with two PbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with ten LiO4 tetrahedra, an edgeedge with one PbO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.17–2.41 Å. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with eight LiO4 tetrahedra, edges with two equivalent PbO6 octahedra, and edges with eight equivalent LiO4 tetrahedra. There are two shorter (2.18 Å) and four longer (2.24 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, four Li1+, and one Pb4+ atom. In the second O2- site, O2- is bonded to six Li1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OLi6Pb hexagonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Pb4+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to two equivalent K1+, four Li1+, and one Pb4+ atom.
DOI: 10.17188/1262069
title: Materials Data on Rb2Li14Pb3O14 by Materials Project

description: Rb2Li14Pb3O14 crystallizes in the orthorhombic Immm 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 3.13–3.49 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PbO6 octahedra, corners with six LiO4 tetrahedra, and edges with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is two shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three PbO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one PbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one PbO6 octahedra, corners with seven LiO4 tetrahedra, edges with two PbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with ten LiO4 tetrahedra, an edgeedge with one PbO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.17–2.42 Å. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with eight LiO4 tetrahedra, edges with two equivalent PbO6 octahedra, and edges with eight equivalent LiO4 tetrahedra. There are two shorter (2.18 Å) and four longer (2.24 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+, four Li1+, and one Pb4+ atom. In the second O2- site, O2- is bonded to six Li1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OLi6Pb hexagonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, three Li1+, and two Pb4+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, four Li1+, and one Pb4+ atom.
DOI: 10.17188/1262070
title: Materials Data on Rb2Pb4O7 by Materials Project

description: Rb2Pb4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.21 Å. There are four inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.31 Å. In the second Pb3+ site, Pb3+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.32 Å. In the third Pb3+ site, Pb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.30 Å. In the fourth Pb3+ site, Pb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.29 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Rb1+ and three Pb3+ atoms to form distorted ORb2Pb3 trigonal bipyramids that share edges with three equivalent ORb3Pb2 square pyramids, an edgeedge with one ORb2Pb2 tetrahedra, and edges with four ORb2Pb3 trigonal bipyramids. In the second O2- site, O2- is bonded to two Rb1+ and three Pb3+ atoms to form distorted ORb2Pb3 trigonal bipyramids that share corners with four equivalent ORb3Pb2 square pyramids, corners with two equivalent ORb2Pb2 tetrahedra, an edgeedge with one ORb3Pb2 square pyramid, and edges with four ORb2Pb3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Rb1+ and two Pb3+ atoms to form distorted ORb3Pb2 square pyramids that share a cornercorner with one ORb2Pb2 tetrahedra, corners with four equivalent ORb2Pb3 trigonal bipyramids, an edgeedge with one ORb3Pb2 square pyramid, an edgeedge with one ORb2Pb2 tetrahedra, and edges with four ORb2Pb3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Pb3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Pb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb3+ atoms. In the seventh O2- site, O2- is bonded to two Rb1+ and two Pb3+ atoms to form distorted ORb2Pb2 tetrahedra that share a cornercorner with one ORb3Pb2 square pyramid, corners with two equivalent ORb2Pb3 trigonal bipyramids, an edgeedge with one ORb3Pb2 square pyramid, and an edgeedge with one ORb2Pb3 trigonal bipyramid.
DOI: 10.17188/1262071
title: Materials Data on Hf3P by Materials Project

description: Hf3P crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. There are one shorter (2.70 Å) and one longer (2.76 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a distorted see-saw-like geometry to four equivalent P atoms. There are a spread of Hf–P bond distances ranging from 2.72–2.80 Å. In the third Hf site, Hf is bonded in a 3-coordinate geometry to three equivalent P atoms. There are a spread of Hf–P bond distances ranging from 2.67–2.82 Å. P is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1262072
title: Materials Data on Sb2Pb2S5 by Materials Project

description: Pb2Sb2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.36 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.52 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.15 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.87 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form SSb4Pb square pyramids that share corners with two equivalent SSb2Pb3 square pyramids and edges with three SSb4Pb square pyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to three Pb2+ and two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded to three equivalent Pb2+ and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SSb2Pb3 square pyramids.