cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280090
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.95–2.01 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent MgO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one MgO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.19 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to two Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a T-shaped geometry to two Mg2+ and one Si4+ atom.
DOI: 10.17188/1280091
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six equivalent SiO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Mg–O bond distances ranging from 2.03–2.34 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent SiO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with five MgO6 octahedra, and a faceface with one SiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Mg–O bond distances ranging from 1.93–2.19 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with nine MgO6 octahedra, edges with three equivalent SiO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of Si–O bond distances ranging from 1.75–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mg2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded to three Mg2+ and two equivalent Si4+ atoms to form distorted edge-sharing OMg3Si2 trigonal bipyramids.
DOI: 10.17188/1280093
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.32 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.93–2.07 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one MgO4 tetrahedra and edges with two equivalent SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.67–1.87 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with three equivalent MgO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Mg2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to one Mg2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom.
DOI: 10.17188/1280094
title: Materials Data on NaEu(PO3)4 by Materials Project

description: NaEu(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.51 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Eu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Eu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Eu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Eu3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Eu3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Eu3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Eu3+, and one P5+ atom.
DOI: 10.17188/1280095
title: Materials Data on Y6AgTe2 by Materials Project

description: Y6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Y–Ag bond lengths are 3.10 Å. The Y–Te bond length is 3.29 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to three equivalent Ag and two equivalent Te atoms. There are two shorter (3.10 Å) and one longer (3.24 Å) Y–Ag bond lengths. Both Y–Te bond lengths are 3.18 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to one Ag and one Te atom. The Y–Ag bond length is 3.42 Å. The Y–Te bond length is 3.16 Å. In the fourth Y site, Y is bonded to two equivalent Ag and three Te atoms to form distorted edge-sharing YAg2Te3 square pyramids. Both Y–Ag bond lengths are 3.03 Å. There are one shorter (3.10 Å) and two longer (3.17 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Y–Ag bond length is 3.76 Å. There are a spread of Y–Te bond distances ranging from 3.10–3.38 Å. In the sixth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. All Y–Te bond lengths are 3.14 Å. Ag is bonded in a 9-coordinate geometry to nine Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.
DOI: 10.17188/1280096
title: Materials Data on LaFe12O19 (SG:194) 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: 10.17188/1280097
title: Materials Data on Tl2V8O21 (SG:12) 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: 10.17188/1280098
title: Materials Data on Cs3Li2Ga(MoO4)4 (SG:122) 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: 10.17188/1280099
title: Materials Data on U6Fe16Si7C by Materials Project

description: U6Fe16Si7C crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a distorted single-bond geometry to eight Fe, four equivalent Si, and one C atom. There are four shorter (2.76 Å) and four longer (2.90 Å) U–Fe bond lengths. All U–Si bond lengths are 2.92 Å. The U–C bond length is 2.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent U, six Fe, and four Si atoms. There are three shorter (2.50 Å) and three longer (2.83 Å) Fe–Fe bond lengths. There are one shorter (2.46 Å) and three longer (2.52 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent U, six Fe, and three equivalent Si atoms. All Fe–Fe bond lengths are 2.46 Å. All Fe–Si bond lengths are 2.37 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the second Si site, Si is bonded to four equivalent U and eight Fe atoms to form SiU4Fe8 cuboctahedra that share corners with four equivalent SiU4Fe8 cuboctahedra, edges with two equivalent CU6 octahedra, and faces with eight equivalent SiU4Fe8 cuboctahedra. C is bonded to six equivalent U atoms to form CU6 octahedra that share edges with twelve equivalent SiU4Fe8 cuboctahedra.
DOI: 10.17188/1280100
title: Materials Data on U6Fe16Si7 by Materials Project

description: U6Fe16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight Fe and four equivalent Si atoms. There are four shorter (2.74 Å) and four longer (2.88 Å) U–Fe bond lengths. All U–Si bond lengths are 2.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent U, six Fe, and three equivalent Si atoms. There are three shorter (2.54 Å) and three longer (2.59 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.38 Å. In the second Fe site, Fe is bonded in a 7-coordinate geometry to three equivalent U, six Fe, and four Si atoms. All Fe–Fe bond lengths are 2.84 Å. There are one shorter (2.46 Å) and three longer (2.54 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the second Si site, Si is bonded to four equivalent U and eight Fe atoms to form a mixture of face and corner-sharing SiU4Fe8 cuboctahedra.
DOI: 10.17188/1280101
title: Materials Data on Sr21In8Pb7 by Materials Project

description: Sr21In8Pb7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent In and three equivalent Pb atoms. All Sr–In bond lengths are 3.59 Å. All Sr–Pb bond lengths are 3.53 Å. In the second Sr site, Sr is bonded to two equivalent In and three Pb atoms to form distorted SrIn2Pb3 trigonal bipyramids that share corners with two equivalent SrPb6 octahedra, corners with five equivalent SrIn2Pb3 trigonal bipyramids, edges with two equivalent SrIn2Pb3 trigonal bipyramids, and faces with four equivalent SrIn2Pb3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. Both Sr–In bond lengths are 3.43 Å. There are two shorter (3.62 Å) and one longer (3.98 Å) Sr–Pb bond lengths. In the third Sr site, Sr is bonded to six equivalent Pb atoms to form corner-sharing SrPb6 octahedra. All Sr–Pb bond lengths are 3.76 Å. In is bonded in a 9-coordinate geometry to six Sr and three equivalent In atoms. All In–In bond lengths are 3.05 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Sr atoms. In the second Pb site, Pb is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms.
DOI: 10.17188/1280102
title: Materials Data on CsVSO6 (SG:14) 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: 10.17188/1280103
title: Materials Data on Y6Te2Pd by Materials Project

description: Y6PdTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.11 Å) and two longer (3.13 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 3-coordinate geometry to two equivalent Pd and one Te atom. Both Y–Pd bond lengths are 3.00 Å. The Y–Te bond length is 3.31 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to one Pd and one Te atom. The Y–Pd bond length is 3.35 Å. The Y–Te bond length is 3.14 Å. In the fourth Y site, Y is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Te atoms. There are two shorter (2.98 Å) and one longer (3.25 Å) Y–Pd bond lengths. Both Y–Te bond lengths are 3.22 Å. In the fifth Y site, Y is bonded in a 4-coordinate geometry to one Pd and four Te atoms. The Y–Pd bond length is 3.74 Å. There are a spread of Y–Te bond distances ranging from 3.08–3.34 Å. In the sixth Y site, Y is bonded to two equivalent Pd and three Te atoms to form distorted edge-sharing YTe3Pd2 trigonal bipyramids. Both Y–Pd bond lengths are 2.94 Å. There are one shorter (3.09 Å) and two longer (3.21 Å) Y–Te bond lengths. Pd is bonded in a 9-coordinate geometry to nine Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.
DOI: 10.17188/1280104
title: Materials Data on Y7Te2 by Materials Project

description: Y7Te2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to eleven Y atoms. There are a spread of Y–Y bond distances ranging from 3.30–3.87 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to two equivalent Y and three Te atoms. There are one shorter (3.11 Å) and two longer (3.13 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to three equivalent Y and two equivalent Te atoms. Both Y–Te bond lengths are 3.11 Å. In the fourth Y site, Y is bonded in a 4-coordinate geometry to one Y and four Te atoms. There are a spread of Y–Te bond distances ranging from 3.14–3.66 Å. In the fifth Y site, Y is bonded in a distorted single-bond geometry to two equivalent Y and one Te atom. The Y–Te bond length is 3.27 Å. In the sixth Y site, Y is bonded in a distorted single-bond geometry to one Y and one Te atom. The Y–Te bond length is 3.29 Å. In the seventh Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.06 Å) and two longer (3.09 Å) Y–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Y atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms.
DOI: 10.17188/1280105
title: Materials Data on Ba(Ge3Pt)4 by Materials Project

description: Ba(PtGe3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Ge atoms to form BaGe12 cuboctahedra that share faces with eight equivalent PtGe6 octahedra. All Ba–Ge bond lengths are 3.43 Å. Pt is bonded to six equivalent Ge atoms to form distorted PtGe6 octahedra that share corners with six equivalent PtGe6 octahedra and faces with two equivalent BaGe12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Pt–Ge bond lengths are 2.55 Å. Ge is bonded in a 2-coordinate geometry to one Ba, two equivalent Pt, and two equivalent Ge atoms. There are one shorter (2.53 Å) and one longer (2.70 Å) Ge–Ge bond lengths.
DOI: 10.17188/1280107
title: Materials Data on Lu6CuTe2 by Materials Project

description: Lu6CuTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Lu–Te bond lengths. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three equivalent Cu and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.10 Å) Lu–Cu bond lengths. Both Lu–Te bond lengths are 3.18 Å. In the third Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Lu–Cu bond lengths are 2.86 Å. The Lu–Te bond length is 3.20 Å. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Lu–Cu bond length is 3.47 Å. There are a spread of Lu–Te bond distances ranging from 3.03–3.26 Å. In the fifth Lu site, Lu is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing LuCu2Te3 trigonal bipyramids. Both Lu–Cu bond lengths are 2.84 Å. There are one shorter (3.04 Å) and two longer (3.12 Å) Lu–Te bond lengths. In the sixth Lu site, Lu is bonded in a 1-coordinate geometry to one Cu and one Te atom. The Lu–Cu bond length is 3.34 Å. The Lu–Te bond length is 3.07 Å. Cu is bonded in a 9-coordinate geometry to nine Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.
DOI: 10.17188/1280108
title: Materials Data on CuBi5PbS9 by Materials Project

description: CuPbBi5S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.44 Å) Cu–S bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.57 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.46 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.38 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.42 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.72–3.01 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.71–3.47 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the second S2- site, S2- is bonded to five Bi3+ atoms to form distorted edge-sharing SBi5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and five Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the seventh S2- site, S2- is bonded to one Cu1+, one Pb2+, and four Bi3+ atoms to form distorted SCuBi4Pb octahedra that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and two equivalent Bi3+ atoms.