cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276456
title: Materials Data on Na2Cu5(Si2O7)2 by Materials Project

description: Na2Cu5(Si2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one Cu2+ and three O2- atoms. The Na–Cu bond length is 2.54 Å. There are a spread of Na–O bond distances ranging from 2.04–2.26 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.45 Å. In the second Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (1.86 Å) and two longer (2.33 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.22–2.07 Å. In the second Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.15–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Si4+ atom.
DOI: 10.17188/1276457
title: Materials Data on Cs2LiNbS4 by Materials Project

description: Cs2LiNbS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven S2- atoms to form distorted CsS7 pentagonal bipyramids that share corners with four equivalent CsS7 pentagonal bipyramids, a cornercorner with one NbS4 tetrahedra, corners with four equivalent LiS4 tetrahedra, edges with four equivalent CsS7 pentagonal bipyramids, and edges with three equivalent NbS4 tetrahedra. There are a spread of Cs–S bond distances ranging from 3.51–3.81 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.15 Å. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CsS7 pentagonal bipyramids, corners with two equivalent NbS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one NbS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.49–2.54 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share a cornercorner with one CsS7 pentagonal bipyramid, corners with two equivalent LiS4 tetrahedra, edges with three equivalent CsS7 pentagonal bipyramids, and an edgeedge with one LiS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Li1+, and one Nb5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+, two equivalent Li1+, and one Nb5+ atom. In the third S2- site, S2- is bonded to five Cs1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SCs5Nb octahedra. The corner-sharing octahedra tilt angles range from 8–22°. In the fourth S2- site, S2- is bonded in a distorted linear geometry to four Cs1+, one Li1+, and one Nb5+ atom.
DOI: 10.17188/1276458
title: Materials Data on SmBeF4 (SG:33) 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: 10.17188/1276459
title: Materials Data on MoSeCl7O (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: 10.17188/1276460
title: Materials Data on ReO3F by Materials Project

description: ReO3F crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two ReO3F ribbons oriented in the (1, 0, 0) direction. Re7+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There is two shorter (1.71 Å) and two longer (1.92 Å) Re–O bond length. Both Re–F bond lengths are 2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. The O–Re bond length is 1.71 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Re7+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. The O–Re bond length is 1.71 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Re7+ atoms. Both O–Re bond lengths are 1.91 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Re7+ atoms. Both F–Re bond lengths are 2.18 Å. In the second F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Re7+ atoms.
DOI: 10.17188/1276461
title: Materials Data on Na2FeCoF7 (SG:15) 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: 10.17188/1276462
title: Materials Data on CsC2S2N(O2F3)2 by Materials Project

description: (Cs(SO2)2)2N2(CF3)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight ammonia molecules; sixteen fluoroform molecules; and two Cs(SO2)2 sheets oriented in the (1, 0, 0) direction. In each Cs(SO2)2 sheet, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.36 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S2+ atom.
DOI: 10.17188/1276463
title: Materials Data on Ba2CaTl2(CuO4)2 by Materials Project

description: Tl2Ba2CaCu2O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.93 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.93 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 equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. 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 2.53 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 1.98 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 1.98 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.11 Å) and four longer (2.28 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.11 Å) and four longer (2.28 Å) Tl–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. 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 corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fourth O2- site, O2- is bonded to four Tl3+ atoms to form a mixture of corner and edge-sharing OTl4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.
DOI: 10.17188/1276465
title: Materials Data on WSeS2Cl5 by Materials Project

description: WSeS2Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two WSeS2Cl5 clusters. W5+ is bonded to four S2- and three Cl1- atoms to form distorted face-sharing WS4Cl3 pentagonal bipyramids. There are one shorter (2.44 Å) and three longer (2.45 Å) W–S bond lengths. There are a spread of W–Cl bond distances ranging from 2.39–2.47 Å. Se4+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.24–2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent W5+, one S2-, and four Cl1- atoms. The S–S bond length is 2.03 Å. There are a spread of S–Cl bond distances ranging from 3.11–3.41 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent W5+, one S2-, and two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.28 Å) S–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W5+, one Se4+, and one S2- atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W5+, one Se4+, and one S2- atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W5+ and two equivalent S2- atoms.
DOI: 10.17188/1276467
title: Materials Data on Yb2S3 by Materials Project

description: Yb2S3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Yb–S bond lengths are 2.72 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SYb4S trigonal bipyramids, and edges with three equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.79 Å) and three longer (2.87 Å) Yb–S bond lengths. In the third Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.09 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.73 Å) and three longer (2.83 Å) Yb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb3+ and one S2- atom to form distorted SYb4S trigonal bipyramids that share corners with two equivalent YbS6 octahedra, corners with four equivalent SYb4S trigonal bipyramids, and edges with two equivalent SYb4S trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Yb3+ atoms.
DOI: 10.17188/1276468
title: Materials Data on Cs4UC3O11 by Materials Project

description: Cs4UC3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.49 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one U6+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one U6+, and one C4+ atom.
DOI: 10.17188/1276469
title: Materials Data on K6CoMo5O19 (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: 10.17188/1276470
title: Materials Data on Cs2Np(SO5)2 by Materials Project

description: Cs2Np(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.70 Å. Np6+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.80–2.54 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NpO7 pentagonal bipyramids. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid and an edgeedge with one NpO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Np6+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Np6+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Np6+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Np6+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one Np6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np6+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Np6+ atom.
DOI: 10.17188/1276471
title: Materials Data on Sm2Se5O13 by Materials Project

description: Sm2Se5O13 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sm2Se5O13 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.64 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.70 Å. There are five inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.84 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.87 Å. In the fifth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two Se4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom.
DOI: 10.17188/1276472
title: Materials Data on Gd3CuGeS7 by Materials Project

description: Gd3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.78–3.22 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.24 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Gd3+ and one Ge4+ atom.
DOI: 10.17188/1276473
title: Materials Data on BiRhO3 by Materials Project

description: BiRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Rh–O bond distances ranging from 2.08–2.12 Å. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rh3+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to two equivalent Rh3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OBi2Rh2 trigonal pyramids.
DOI: 10.17188/1276474
title: Materials Data on CsGa3S5 by Materials Project

description: CsGa3S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–3.97 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.38 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.37 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.33 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Ga3+ atoms.