cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1351482
title: Materials Data on Sr3BeB6O13 by Materials Project

description: Sr3BeB6O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with two equivalent SrO8 hexagonal bipyramids, a cornercorner with one BO4 tetrahedra, edges with two equivalent SrO8 hexagonal bipyramids, an edgeedge with one BeO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.52–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.80 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and edges with two equivalent SrO8 hexagonal bipyramids. There are a spread of Be–O bond distances ranging from 1.59–1.71 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one SrO8 hexagonal bipyramid, a cornercorner with one BeO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms.
DOI: 10.17188/1351483
title: Materials Data on Cu2Se by Materials Project

description: Cu2Se crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) Cu–Se bond lengths. Se2- is bonded to six equivalent Cu1+ atoms to form distorted corner-sharing SeCu6 pentagonal pyramids.
DOI: 10.17188/1351484
title: Materials Data on Rb8PO3 by Materials Project

description: Rb8PO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to one P2- and three equivalent O2- atoms to form a mixture of distorted corner and edge-sharing RbPO3 tetrahedra. The Rb–P bond length is 3.28 Å. All Rb–O bond lengths are 3.08 Å. P2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1351485
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are three shorter (2.90 Å) and six longer (3.17 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are six shorter (2.92 Å) and three longer (3.12 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted corner and edge-sharing SeCe4 tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ce4+ atoms.
DOI: 10.17188/1351487
title: Materials Data on NaGa(GeO3)2 by Materials Project

description: NaGa(GeO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.83 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.11 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent GaO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Ga3+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing ONaGa2Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1351488
title: Materials Data on Zn2SiO4 by Materials Project

description: Zn2SiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Zn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent ZnO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Si4+ atom.
DOI: 10.17188/1351489
title: Materials Data on SrMgB2O5 by Materials Project

description: MgSrB2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.00 Å. Mg2+ is bonded to five O2- atoms to form edge-sharing MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.08 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Mg2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one Mg2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms.
DOI: 10.17188/1351492
title: Materials Data on SiP2O7 by Materials Project

description: SiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.76–1.84 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–48°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Si4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1351493
title: Materials Data on Na7Al4P9O32 by Materials Project

description: Na7Al4P9O32 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.99 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.49 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–49°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded to three Na1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing ONa3P tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1351494
title: Materials Data on NaSr(PO3)3 by Materials Project

description: NaSr(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.29–2.80 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 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 a cornercorner with one NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–66°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one P5+ atom. 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 single-bond geometry to one Na1+, two equivalent Sr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sr2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, and one P5+ atom.
DOI: 10.17188/1351495
title: Materials Data on H4C by Materials Project

description: CH4 is Silicon tetrafluoride structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two methane molecules. C4- is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All C–H bond lengths are 1.10 Å. H1+ is bonded in a single-bond geometry to one C4- atom.
DOI: 10.17188/1351496
title: Materials Data on ZrSiO4 by Materials Project

description: ZrSiO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.53 Å. Si4+ is bonded to six O2- atoms to form distorted edge-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.73–1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Si4+ atom.
DOI: 10.17188/1351497
title: Materials Data on Rb4B2S4O17 by Materials Project

description: Rb4B2S4O17 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven O2- atoms to form RbO7 pentagonal bipyramids that share corners with two equivalent BO4 tetrahedra, corners with six SO4 tetrahedra, and edges with two equivalent RbO7 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.91–3.08 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.54 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.14 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, a cornercorner with one BO4 tetrahedra, and corners with three SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.56 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 a cornercorner with one RbO7 pentagonal bipyramid and corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO7 pentagonal bipyramids and a cornercorner with one BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.61 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom.
DOI: 10.17188/1351498
title: Materials Data on SrBeB2O5 by Materials Project

description: SrBeB2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with four equivalent BO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent BeO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.50 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, two equivalent Be2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent B3+ atoms.
DOI: 10.17188/1351499
title: Materials Data on Rb2Li5(BO2)7 by Materials Project

description: Rb2Li5(BO2)7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.54 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+, one Li1+, and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, three Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, three Li1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+, one Li1+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms.
DOI: 10.17188/1351500
title: Materials Data on CsCr5S8 by Materials Project

description: CsCr5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (3.22 Å) and two longer (3.29 Å) Cs–S bond lengths. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.39 Å) and four longer (2.45 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.33–2.53 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.35–2.57 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second S2- site, S2- is bonded to one Cs1+ and three Cr3+ atoms to form distorted SCsCr3 trigonal pyramids that share corners with four equivalent SCr5 trigonal bipyramids, corners with four equivalent SCsCr3 trigonal pyramids, and an edgeedge with one SCr5 trigonal bipyramid. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Cr3+ atoms. In the fourth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 trigonal bipyramids that share corners with four equivalent SCsCr3 trigonal pyramids, edges with four equivalent SCr5 trigonal bipyramids, and an edgeedge with one SCsCr3 trigonal pyramid.