cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277503
title: Materials Data on Sr8Co8O23 (SG:139) 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: 10.17188/1277504
title: Materials Data on Cr(OF)2 (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: 10.17188/1277505
title: Materials Data on NbBr3O by Materials Project

description: NbOBr3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two NbOBr3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. There are one shorter (1.80 Å) and one longer (2.21 Å) Nb–O bond lengths. There are two shorter (2.47 Å) and two longer (2.74 Å) Nb–Br bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1277506
title: Materials Data on Sr3MgPtO6 by Materials Project

description: Sr3MgPtO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. All Mg–O bond lengths are 2.19 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share faces with two equivalent MgO6 pentagonal pyramids. All Pt–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Sr2+, one Mg2+, and one Pt4+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4MgPt octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1277507
title: Materials Data on RbMnO2 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1277508
title: Materials Data on Sr2GaSbO6 by Materials Project

description: Sr2GaSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent GaO6 octahedra, and faces with four equivalent SbO6 octahedra. All Sr–O bond lengths are 2.82 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 2.00 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ga3+, and one Sb5+ atom.
DOI: 10.17188/1277509
title: Materials Data on Ca3InAu3 by Materials Project

description: Ca3Au3In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to six Au and three equivalent In atoms. There are a spread of Ca–Au bond distances ranging from 3.18–3.27 Å. There are two shorter (3.42 Å) and one longer (3.63 Å) Ca–In bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Ca–Au bond distances ranging from 3.04–3.14 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Ca–Au bond distances ranging from 3.11–3.19 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six Ca and three equivalent In atoms. There are two shorter (2.93 Å) and one longer (2.96 Å) Au–In bond lengths. In the second Au site, Au is bonded in a 7-coordinate geometry to six Ca, two equivalent Au, and one In atom. Both Au–Au bond lengths are 2.88 Å. The Au–In bond length is 2.84 Å. In the third Au site, Au is bonded in a 7-coordinate geometry to seven Ca and two equivalent Au atoms. Both Au–Au bond lengths are 2.96 Å. In is bonded in a 12-coordinate geometry to three equivalent Ca and four Au atoms.
DOI: 10.17188/1277510
title: Materials Data on CsTaI6 by Materials Project

description: CsTaI6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with four equivalent CsI12 cuboctahedra, corners with two equivalent TaI6 octahedra, edges with four equivalent CsI12 cuboctahedra, edges with two equivalent TaI6 octahedra, and faces with two equivalent TaI6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cs–I bond distances ranging from 4.21–4.42 Å. Ta5+ is bonded to six I1- atoms to form TaI6 octahedra that share corners with two equivalent CsI12 cuboctahedra, edges with two equivalent CsI12 cuboctahedra, and faces with two equivalent CsI12 cuboctahedra. There are four shorter (2.77 Å) and two longer (2.78 Å) Ta–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ta5+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ta5+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ta5+ atom.
DOI: 10.17188/1277511
title: Materials Data on La(GePt)2 by Materials Project

description: LaPt2Ge2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of La–Pt bond distances ranging from 3.24–3.55 Å. There are a spread of La–Ge bond distances ranging from 3.24–3.60 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.61 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Pt atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pt atoms.
DOI: 10.17188/1277512
title: Materials Data on NaTaGeO5 by Materials Project

description: NaTaGeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with four equivalent GeO4 tetrahedra, edges with four equivalent TaO6 octahedra, edges with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.69 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent GeO4 tetrahedra, and edges with four equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–51°. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ta5+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ta5+, and one Ge4+ atom.
DOI: 10.17188/1277513
title: Materials Data on CsLi2F3 by Materials Project

description: CsLi2F3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted square co-planar geometry to four equivalent F1- atoms. All Cs–F bond lengths are 2.87 Å. Li1+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing LiF5 trigonal bipyramids. There are one shorter (1.96 Å) and four longer (2.12 Å) Li–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ atoms to form distorted FLi4 trigonal pyramids that share corners with four equivalent FCs4Li2 octahedra, corners with four equivalent FLi4 trigonal pyramids, and edges with four equivalent FLi4 trigonal pyramids. The corner-sharing octahedral tilt angles are 73°. In the second F1- site, F1- is bonded to four equivalent Cs1+ and two equivalent Li1+ atoms to form distorted FCs4Li2 octahedra that share corners with four equivalent FCs4Li2 octahedra, corners with eight equivalent FLi4 trigonal pyramids, and edges with four equivalent FCs4Li2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277514
title: Materials Data on CuSb2(XeF8)2 by Materials Project

description: CuSb2(XeF8)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuSb2(XeF8)2 ribbons oriented in the (1, 0, 0) direction. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.17 Å) Xe–F bond lengths. Cu is bonded to six F atoms to form CuF6 octahedra that share corners with four equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Cu–F bond distances ranging from 1.89–2.13 Å. Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Sb–F bond distances ranging from 1.91–1.97 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a linear geometry to one Xe and one Cu atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1277516
title: Materials Data on CdPd(CN)6 by Materials Project

description: PdCd(CN)6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd2+ is bonded in an octahedral geometry to six equivalent C+2.33+ atoms. All Pd–C bond lengths are 2.02 Å. Cd2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cd–N bond lengths are 2.34 Å. C+2.33+ is bonded in a linear geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Cd2+ and one C+2.33+ atom.
DOI: 10.17188/1277517
title: Materials Data on Nd3InC by Materials Project

description: Nd3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Nd3In framework. In the Nd3In framework, Nd is bonded in a linear geometry to two equivalent In atoms. Both Nd–In bond lengths are 3.08 Å. In is bonded to six equivalent Nd atoms to form corner-sharing InNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277519
title: Materials Data on CsLi2Br3 by Materials Project

description: CsLi2Br3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.69–3.79 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.60–2.90 Å. In the second Li1+ site, Li1+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.59–2.90 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Li1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Li1+ atoms. In the third Br1- site, Br1- is bonded to four equivalent Cs1+ and two Li1+ atoms to form a mixture of distorted corner and edge-sharing BrCs4Li2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277520
title: Materials Data on KU2P3O14 by Materials Project

description: KU2P3O14 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.20 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. There are two 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 UO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There is two shorter (1.51 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–46°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.
DOI: 10.17188/1277521
title: Materials Data on Tl2Cd2(SO4)3 by Materials Project

description: Tl2Cd2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.30 Å) and three longer (2.35 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.30 Å) and three longer (2.33 Å) Cd–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.93–3.36 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to fifteen O2- atoms. There are a spread of Tl–O bond distances ranging from 2.94–3.56 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 15–53°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+, three Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Tl1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Tl1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one Tl1+, and one S6+ atom.
DOI: 10.17188/1277522
title: Materials Data on Ce4(GeS4)3 by Materials Project

description: Ce4(GeS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.09 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (2.89 Å) and three longer (3.39 Å) Ce–S bond lengths. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.23–2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SCe3Ge tetrahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Ge4+ atom.
DOI: 10.17188/1277523
title: Materials Data on Cs3LiCl4 by Materials Project

description: Cs3LiCl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.50–3.73 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.79 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.73 Å. Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.38–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Li1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom.
DOI: 10.17188/1277524
title: Materials Data on Eu(InAu)3 by Materials Project

description: EuAu3In3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight Au and four equivalent In atoms. There are a spread of Eu–Au bond distances ranging from 3.38–3.71 Å. All Eu–In bond lengths are 3.57 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to three equivalent Eu, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.83 Å. There are one shorter (2.73 Å) and three longer (2.93 Å) Au–In bond lengths. In the second Au site, Au is bonded in a 7-coordinate geometry to two equivalent Eu and seven In atoms. There are a spread of Au–In bond distances ranging from 2.78–2.93 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to seven Au atoms. In the second In site, In is bonded to two equivalent Eu and four Au atoms to form a mixture of distorted corner, edge, and face-sharing InEu2Au4 tetrahedra.
DOI: 10.17188/1277525
title: Materials Data on Sr2TbRuO6 by Materials Project

description: Sr2TbRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.94 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are four shorter (2.25 Å) and two longer (2.26 Å) Tb–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. All Ru–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Tb3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Tb3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Tb3+, and one Ru5+ atom.
DOI: 10.17188/1277526
title: Materials Data on Sr2CoSe2(ClO3)2 (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: 10.17188/1277527
title: Materials Data on S4N5Cl by Materials Project

description: N5S4Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four N5S4Cl ribbons oriented in the (0, 1, 0) direction. there are three inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.69 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.69 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.63 Å) and one longer (1.64 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N+1.80+ and one Cl1- atom. The S–Cl bond length is 2.81 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent S2- atoms.