cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269423
title: Materials Data on SrTa2Bi2O9 by Materials Project

description: SrBi2Ta2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.96 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. Bi3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ta5+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1269424
title: Materials Data on Ag4Se(IO2)2 by Materials Project

description: Ag4Se(O2I)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.38–2.50 Å. The Ag–I bond length is 2.90 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent O2- and four I1- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 3.02–3.41 Å. In the third Ag1+ site, Ag1+ is bonded to two O2- and three I1- atoms to form distorted AgI3O2 trigonal bipyramids that share corners with two equivalent SeO4 tetrahedra and corners with two equivalent AgI3O2 trigonal bipyramids. There are one shorter (2.51 Å) and one longer (2.80 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 2.88–2.91 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.42–3.00 Å. There are a spread of Ag–I bond distances ranging from 2.94–3.18 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent AgI3O2 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.68–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+, one Se6+, and one I1- atom. The O–I bond length is 3.81 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Se6+ atom. In the third O2- site, O2- is bonded to three Ag1+ and one Se6+ atom to form distorted corner-sharing OAg3Se tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one Se6+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second I1- site, I1- is bonded in a 7-coordinate geometry to six Ag1+ and one O2- atom.
DOI: 10.17188/1269425
title: Materials Data on Ba2Ca3Tl2(CuO3)4 by Materials Project

description: Tl2Ba2Ca3Cu4O12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.55 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.54 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Tl3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.10 Å) and four longer (2.27 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form OCa4Cu2 octahedra that share corners with fourteen OBa2Ca2Cu2 octahedra, edges with four OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fourth O2- site, O2- is bonded to four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OTl4 tetrahedra.
DOI: 10.17188/1269426
title: Materials Data on Sr2YGaCu2O7 by Materials Project

description: GaSr2YCu2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.17 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.47 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1269427
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269428
title: Materials Data on Na3Sb3(AsO7)2 by Materials Project

description: Na3Sb3(AsO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent AsO4 tetrahedra and edges with six SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.53–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.80 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, corners with two equivalent AsO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with two equivalent AsO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.08 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sb5+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sb5+, and one As5+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing ONa3As tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sb5+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms.
DOI: 10.17188/1269429
title: Materials Data on Cd(IO3)2 by Materials Project

description: Cd(IO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.42 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.73 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.69 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.89 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.
DOI: 10.17188/1269430
title: Materials Data on Cu(IO3)2 by Materials Project

description: Cu(IO3)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu(IO3)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent IO5 square pyramids and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu2+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one I5+ atom. The O–I bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.60 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded to five O2- atoms to form distorted IO5 square pyramids that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°.
DOI: 10.17188/1269431
title: Materials Data on CsSb2F7 by Materials Project

description: CsSb2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.19–3.35 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.27 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1269432
title: Materials Data on MnF2 by Materials Project

description: MnF2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. F1- is bonded in a distorted trigonal planar geometry to three equivalent Mn2+ atoms.
DOI: 10.17188/1269433
title: Materials Data on AuSCl7 by Materials Project

description: AuCl4SCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AuCl4 clusters and four SCl3 clusters. In each AuCl4 cluster, Au1+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.34 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) S–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1269434
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.66–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.68 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms.
DOI: 10.17188/1269436
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269437
title: Materials Data on TlBi(PS3)2 by Materials Project

description: TlBi(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.26–3.65 Å. Bi1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.76–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, one Bi1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Bi1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Tl1+, one Bi1+, and one P5+ atom.