cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201876
title: Materials Data on TaPS6 by Materials Project

description: TaPS6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two TaPS6 frameworks. Ta3+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are a spread of Ta–S bond distances ranging from 2.48–2.60 Å. P5+ is bonded in a tetrahedral geometry to four S+1.33- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 3-coordinate geometry to two equivalent Ta3+ and one S+1.33- atom. The S–S bond length is 2.04 Å. In the second S+1.33- site, S+1.33- is bonded in an L-shaped geometry to one Ta3+ and one P5+ atom. In the third S+1.33- site, S+1.33- is bonded in an L-shaped geometry to one Ta3+ and one P5+ atom.
DOI: 10.17188/1201877
title: Materials Data on K5As3O10 by Materials Project

description: K5As3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.41 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with five AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.72–2.96 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.38 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.36 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.86 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.87 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid, corners with two AsO4 tetrahedra, and an edgeedge with one KO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two As5+ atoms.
DOI: 10.17188/1201878
title: Materials Data on KCu4S3 by Materials Project

description: KCu4S3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.37 Å. Cu+1.25+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.44 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent K1+ and four equivalent Cu+1.25+ atoms.
DOI: 10.17188/1201879
title: Materials Data on Y2Cl3 by Materials Project

description: Y2Cl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y2Cl3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a pentagonal planar geometry to five Cl atoms. There are a spread of Y–Cl bond distances ranging from 2.72–2.84 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four Cl atoms. There are two shorter (2.76 Å) and two longer (2.79 Å) Y–Cl bond lengths. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Y atoms. In the second Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three Y atoms. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to three equivalent Y atoms.
DOI: 10.17188/1201880
title: Materials Data on LaBr by Materials Project

description: LaBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six LaBr sheets oriented in the (0, 0, 1) direction. La is bonded in a 3-coordinate geometry to three equivalent Br atoms. All La–Br bond lengths are 3.07 Å. Br is bonded in a distorted T-shaped geometry to three equivalent La atoms.
DOI: 10.17188/1201881
title: Materials Data on Ba2As by Materials Project

description: Ba2As crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to five equivalent As atoms. There are one shorter (3.32 Å) and four longer (3.73 Å) Ba–As bond lengths. In the second Ba site, Ba is bonded in a distorted square co-planar geometry to four equivalent As atoms. All Ba–As bond lengths are 3.50 Å. As is bonded in a 9-coordinate geometry to nine Ba atoms.
DOI: 10.17188/1201882
title: Materials Data on NaSnS2 by Materials Project

description: NaSnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–S bond lengths are 2.92 Å. Sn3+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sn–S bond lengths are 2.75 Å. S2- is bonded to three equivalent Na1+ and three equivalent Sn3+ atoms to form a mixture of edge and corner-sharing SNa3Sn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201883
title: Materials Data on LiSnS2 by Materials Project

description: Sn(Li)S2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent SnS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–S bond lengths are 2.70 Å. Sn3+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent SnS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Sn–S bond lengths are 2.74 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Sn3+ atoms.
DOI: 10.17188/1201884
title: Materials Data on Tl4O3 by Materials Project

description: Tl4O3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Tl4O3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Tl+1.50+ sites. In the first Tl+1.50+ site, Tl+1.50+ is bonded to six O2- atoms to form edge-sharing TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.26–2.42 Å. In the second Tl+1.50+ site, Tl+1.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.43–3.21 Å. In the third Tl+1.50+ site, Tl+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.56 Å) and one longer (2.58 Å) Tl–O bond lengths. In the fourth Tl+1.50+ site, Tl+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.53 Å) and one longer (2.73 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to six Tl+1.50+ atoms. In the second O2- site, O2- is bonded to five Tl+1.50+ atoms to form OTl5 square pyramids that share a cornercorner with one OTl6 octahedra, edges with two equivalent OTl6 octahedra, and edges with two equivalent OTl5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded to six Tl+1.50+ atoms to form OTl6 octahedra that share a cornercorner with one OTl5 square pyramid, edges with four equivalent OTl6 octahedra, and edges with two equivalent OTl5 square pyramids.
DOI: 10.17188/1201885
title: Materials Data on Cd2P2O7 by Materials Project

description: Cd2P2O7 crystallizes in the triclinic P-1 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 distorted CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.43 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.40 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 three equivalent CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom.
DOI: 10.17188/1201886
title: Materials Data on LiP7 by Materials Project

description: LiP7 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Li1+ is bonded to six P+0.14- atoms to form distorted LiP6 octahedra that share corners with two equivalent LiP6 octahedra and corners with eight PLiP3 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–P bond distances ranging from 2.68–2.96 Å. There are four inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a trigonal non-coplanar geometry to three P+0.14- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent P+0.14- atoms. In the third P+0.14- site, P+0.14- is bonded to one Li1+ and three P+0.14- atoms to form distorted PLiP3 tetrahedra that share corners with two equivalent LiP6 octahedra and corners with six PLiP3 tetrahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the fourth P+0.14- site, P+0.14- is bonded to one Li1+ and three P+0.14- atoms to form distorted PLiP3 tetrahedra that share corners with two equivalent LiP6 octahedra and corners with six PLiP3 tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°. The P–P bond length is 2.29 Å.
DOI: 10.17188/1201887
title: Materials Data on K2TeI6 by Materials Project

description: K2TeI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.64–4.03 Å. Te4+ is bonded in an octahedral geometry to six I1- atoms. All Te–I bond lengths are 2.98 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Te4+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Te4+ atom. In the third I1- site, I1- is bonded in a distorted see-saw-like geometry to three equivalent K1+ and one Te4+ atom.
DOI: 10.17188/1201888
title: Materials Data on PH4Br by Materials Project

description: PH4Br is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and two phosphine molecules.
DOI: 10.17188/1201890
title: Materials Data on HoMn2 by Materials Project

description: HoMn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho and twelve equivalent Mn atoms. All Ho–Ho bond lengths are 3.12 Å. All Ho–Mn bond lengths are 2.99 Å. Mn is bonded to six equivalent Ho and six equivalent Mn atoms to form a mixture of edge, face, and corner-sharing MnHo6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.55 Å.
DOI: 10.17188/1201891
title: Materials Data on Sr3Zr2O7 by Materials Project

description: Sr3Zr2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, 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 ZrO6 octahedra. All Sr–O bond lengths are 2.96 Å. In the second Sr2+ site, 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 ZrO6 octahedra. There are eight shorter (2.95 Å) and four longer (2.96 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.98 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.98 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with five equivalent ZrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are five shorter (2.10 Å) and one longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with five equivalent ZrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are five shorter (2.10 Å) and one longer (2.13 Å) Zr–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Zr4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Zr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Zr4+ atom.
DOI: 10.17188/1201892
title: Materials Data on K2PtBr6 by Materials Project

description: K2PtBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with four equivalent PtBr6 octahedra. All K–Br bond lengths are 3.74 Å. Pt4+ is bonded to six equivalent Br1- atoms to form PtBr6 octahedra that share faces with eight equivalent KBr12 cuboctahedra. All Pt–Br bond lengths are 2.50 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Pt4+ atom.
DOI: 10.17188/1201894
title: Materials Data on Sc(BC)2 by Materials Project

description: ScB2C2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc2+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Sc–C bond distances ranging from 2.43–2.53 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.55–1.64 Å. In the second B3+ site, B3+ is bonded in a water-like geometry to two C4- atoms. There is one shorter (1.55 Å) and one longer (1.62 Å) B–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 3-coordinate geometry to four equivalent Sc2+ and three B3+ atoms. In the second C4- site, C4- is bonded in a 2-coordinate geometry to two equivalent Sc2+, two B3+, and one C4- atom. The C–C bond length is 1.45 Å.
DOI: 10.17188/1201895
title: Materials Data on H3ClO5 by Materials Project

description: H3OClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two H3OClO4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1201896
title: Materials Data on ThI4 by Materials Project

description: ThI4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ThI4 sheet oriented in the (1, 0, 0) direction. Th4+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Th–I bond distances ranging from 3.15–3.33 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Th4+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms.
DOI: 10.17188/1201897
title: Materials Data on Y6UO12 by Materials Project

description: UY6O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. U6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All U–O bond lengths are 2.10 Å. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and three equivalent Y3+ atoms. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.
DOI: 10.17188/1201898
title: Materials Data on S3(NCl)2 by Materials Project

description: S3N2Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.64 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.62 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N4+ and two equivalent Cl1- atoms. There are one shorter (2.76 Å) and one longer (3.53 Å) S–Cl bond lengths. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ and two equivalent Cl1- atoms. There are one shorter (2.93 Å) and one longer (3.48 Å) S–Cl bond lengths. In the third S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.22–3.55 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 2-coordinate geometry to six S2- atoms.