cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203118
title: Materials Data on Sr(YS2)2 by Materials Project

description: SrY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.10–3.34 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Y–S bond distances ranging from 2.73–2.78 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Y–S bond distances ranging from 2.69–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SSr2Y3 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Y3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms.
DOI: 10.17188/1203119
title: Materials Data on Ba(YS2)2 by Materials Project

description: BaY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.40 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Y–S bond distances ranging from 2.73–2.79 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Y–S bond distances ranging from 2.71–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms.
DOI: 10.17188/1203120
title: Materials Data on P3RuO9 by Materials Project

description: RuP3O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 2.04–2.07 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one P5+ atom.
DOI: 10.17188/1203122
title: Materials Data on Hg4Sb2I3 by Materials Project

description: Hg4Sb2I3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Sb+2.50- and two equivalent I1- atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Hg–Sb bond lengths. There are one shorter (3.10 Å) and one longer (3.40 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Sb+2.50- and three equivalent I1- atoms. The Hg–Sb bond length is 2.75 Å. All Hg–I bond lengths are 3.03 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 trigonal pyramids. In the second Sb+2.50- site, Sb+2.50- is bonded to three equivalent Hg2+ and one Sb+2.50- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.84 Å. I1- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.
DOI: 10.17188/1203123
title: Materials Data on Cd4Sb2I3 by Materials Project

description: Cd4Sb2I3 is Clathrate-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to two Sb+2.50- and two equivalent I1- atoms. There are one shorter (2.79 Å) and one longer (2.80 Å) Cd–Sb bond lengths. There are one shorter (3.05 Å) and one longer (3.17 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one Sb+2.50- and three equivalent I1- atoms. The Cd–Sb bond length is 2.78 Å. All Cd–I bond lengths are 2.99 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to four Cd2+ atoms to form corner-sharing SbCd4 trigonal pyramids. In the second Sb+2.50- site, Sb+2.50- is bonded to three equivalent Cd2+ and one Sb+2.50- atom to form distorted corner-sharing SbCd3Sb tetrahedra. The Sb–Sb bond length is 2.83 Å. I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.
DOI: 10.17188/1203125
title: Materials Data on Sr(BiO2)2 by Materials Project

description: SrBi2O4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two SrBi2O4 sheets oriented in the (1, 0, 0) direction. Sr2+ is bonded to seven O2- atoms to form distorted edge-sharing SrO7 hexagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.52–2.87 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.30 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Bi3+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr3Bi tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, and edges with three OSr3Bi tetrahedra. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Bi3+ atom to form distorted OSr3Bi tetrahedra that share corners with nine OSr3Bi tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, edges with three OSr3Bi tetrahedra, and an edgeedge with one OSrBi3 trigonal pyramid. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one Bi3+ atom to form distorted OSr3Bi tetrahedra that share corners with nine OSr3Bi tetrahedra, a cornercorner with one OSrBi3 trigonal pyramid, edges with three OSr3Bi tetrahedra, and edges with two equivalent OSrBi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms.
DOI: 10.17188/1203127
title: Materials Data on WS9Cl4 by Materials Project

description: WS9Cl4 crystallizes in the tetragonal P-42_1c space group. The structure is one-dimensional and consists of four WS9Cl4 ribbons oriented in the (0, 0, 1) direction. W6+ is bonded in a distorted trigonal bipyramidal geometry to one S+0.22- and four Cl1- atoms. The W–S bond length is 2.10 Å. There are one shorter (2.30 Å) and three longer (2.31 Å) W–Cl bond lengths. There are nine inequivalent S+0.22- sites. In the first S+0.22- site, S+0.22- is bonded in a water-like geometry to two S+0.22- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S+0.22- site, S+0.22- is bonded in a distorted water-like geometry to two S+0.22- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the third S+0.22- site, S+0.22- is bonded in a distorted single-bond geometry to one W6+ atom. In the fourth S+0.22- site, S+0.22- is bonded in a water-like geometry to two S+0.22- atoms. The S–S bond length is 2.06 Å. In the fifth S+0.22- site, S+0.22- is bonded in a 3-coordinate geometry to two S+0.22- and one Cl1- atom. The S–S bond length is 2.07 Å. The S–Cl bond length is 3.64 Å. In the sixth S+0.22- site, S+0.22- is bonded in a distorted water-like geometry to two S+0.22- atoms. The S–S bond length is 2.07 Å. In the seventh S+0.22- site, S+0.22- is bonded in a water-like geometry to two S+0.22- atoms. The S–S bond length is 2.06 Å. In the eighth S+0.22- site, S+0.22- is bonded in a 2-coordinate geometry to two S+0.22- and two Cl1- atoms. There are one shorter (3.75 Å) and one longer (4.00 Å) S–Cl bond lengths. In the ninth S+0.22- site, S+0.22- is bonded in a distorted water-like geometry to two S+0.22- atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one S+0.22- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one S+0.22- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one S+0.22- atom.
DOI: 10.17188/1203128
title: Materials Data on Cd(W3Br7)2 by Materials Project

description: Cd(W3Br7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one CdBr6 octahedra and edges with four equivalent WBr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of W–Br bond distances ranging from 2.64–2.66 Å. Cd2+ is bonded to six equivalent Br1- atoms to form CdBr6 octahedra that share corners with six equivalent WBr5 square pyramids. All Cd–Br bond lengths are 2.86 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Cd2+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1203129
title: Materials Data on KSb2 by Materials Project

description: KSb2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Sb atoms. There are a spread of K–Sb bond distances ranging from 3.61–3.99 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 6-coordinate geometry to four equivalent K and two equivalent Sb atoms. Both Sb–Sb bond lengths are 2.92 Å. In the second Sb site, Sb is bonded in a 7-coordinate geometry to four equivalent K and three Sb atoms. The Sb–Sb bond length is 2.92 Å.
DOI: 10.17188/1203130
title: Materials Data on La3InC by Materials Project

description: La3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a linear geometry to four equivalent In and two equivalent C atoms. All La–In bond lengths are 3.71 Å. Both La–C bond lengths are 2.63 Å. In is bonded to twelve equivalent La atoms to form InLa12 cuboctahedra that share corners with twelve equivalent InLa12 cuboctahedra, faces with six equivalent InLa12 cuboctahedra, and faces with eight equivalent CLa6 octahedra. C is bonded to six equivalent La atoms to form CLa6 octahedra that share corners with six equivalent CLa6 octahedra and faces with eight equivalent InLa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1203131
title: Materials Data on Nb3SBr7 by Materials Project

description: Nb3SBr7 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb3SBr7 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing NbSBr5 octahedra. The Nb–S bond length is 2.41 Å. There are a spread of Nb–Br bond distances ranging from 2.57–2.85 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.
DOI: 10.17188/1203132
title: Materials Data on Ho(NiP)2 by Materials Project

description: HoNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ho–P bond lengths are 2.96 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.29 Å.
DOI: 10.17188/1203133
title: Materials Data on Ba5(SiN3)2 by Materials Project

description: Ba5Si2N6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.64–2.76 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.66–3.33 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.32 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.85 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.84 Å) Si–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom.
DOI: 10.17188/1203134
title: Materials Data on ThZr2F12 by Materials Project

description: ThZr2F12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.35–2.43 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.31 Å. In the second Zr4+ site, Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.15 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Th4+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Th4+ and one Zr4+ atom.
DOI: 10.17188/1203135
title: Materials Data on ThZrF8 by Materials Project

description: ThZrF8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.44 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.50 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.07–2.16 Å. In the second Zr4+ site, Zr4+ is bonded to seven F1- atoms to form corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.15 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Th4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Th4+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Th4+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a linear geometry to one Th4+ and one Zr4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Th4+ and one Zr4+ atom.
DOI: 10.17188/1203137
title: Materials Data on S2N2Cl by Materials Project

description: N2S2Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N2S2Cl clusters. there are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two S2+ atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the second N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two S2+ atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. In the third N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two S2+ atoms. Both N–S bond lengths are 1.61 Å. In the fourth N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two S2+ atoms. Both N–S bond lengths are 1.61 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two N+1.50- and one Cl1- atom. The S–Cl bond length is 2.19 Å. In the second S2+ site, S2+ is bonded in a water-like geometry to two N+1.50- atoms. In the third S2+ site, S2+ is bonded in a water-like geometry to two N+1.50- atoms. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two N+1.50- and one Cl1- atom. The S–Cl bond length is 2.27 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom.