cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266338
title: Materials Data on Rb3Ta2S11 by Materials Project

description: Rb3Ta2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven S+1.18- atoms. There are a spread of Rb–S bond distances ranging from 3.42–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of Rb–S bond distances ranging from 3.38–4.11 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of Rb–S bond distances ranging from 3.40–3.80 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.99 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.93 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to four Rb1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two Ta5+, and one S+1.18- atom. In the third S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to one Rb1+ and two Ta5+ atoms. In the fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and two Ta5+ atoms. In the seventh S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the eighth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the tenth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the eleventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.18- atom.
DOI: 10.17188/1266340
title: Materials Data on Cs2NaFe(CN)6 by Materials Project

description: Cs2Na(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Cs2Na(CN)6 framework. In the Cs2Na(CN)6 framework, Cs1+ is bonded in a 3-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.32–3.86 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.50–2.53 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+, one Na1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Na1+, and one C2+ atom.
DOI: 10.6084/m9.figshare.13664534
title: Yan_2021_GCA_MetalSpecies_Data.zip

description: Data to accompany "Consistent Controls on Trace Metal Micronutrient Speciation in Wetland Soils and Stream Sediments" by Yan et al., a submission to GCA.<br>
DOI: 10.6084/m9.figshare.13664534.v1
title: Yan_2021_GCA_MetalSpecies_Data.zip

description: Data to accompany "Consistent Controls on Trace Metal Micronutrient Speciation in Wetland Soils and Stream Sediments" by Yan et al., a submission to GCA.<br>
DOI: 10.17188/1266341
title: Materials Data on Bi9Rh2I3 by Materials Project

description: Rh2Bi9I(I)2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of four hydriodic acid molecules and one Rh2Bi9I ribbon oriented in the (0, 1, 0) direction. In the Rh2Bi9I ribbon, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.80–2.92 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the second Bi site, Bi is bonded in an L-shaped geometry to two equivalent Rh and one Bi atom. The Bi–Bi bond length is 3.27 Å. In the third Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Rh, three Bi, and one I atom. Both Bi–Bi bond lengths are 3.24 Å. The Bi–I bond length is 3.54 Å. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Rh and one Bi atom. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Rh atoms. In the sixth Bi site, Bi is bonded in a 7-coordinate geometry to two equivalent Rh atoms. I is bonded in a distorted single-bond geometry to one Bi atom.
DOI: 10.17188/1266342
title: Materials Data on K2LaH4N5O17 by Materials Project

description: K2LaN5H4O17 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.36 Å. La3+ is bonded in a distorted cuboctahedral geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.62–2.75 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+, one La3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one K1+, one La3+, and two H1+ atoms.
DOI: 10.17188/1266343
title: Materials Data on K2PrH4N5O17 by Materials Project

description: K2PrN5H4O17 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.33 Å. Pr3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Pr–O bond distances ranging from 2.60–2.71 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one K1+, one Pr3+, and two H1+ atoms.
DOI: 10.17188/1266344
title: Materials Data on Na2CN2 by Materials Project

description: Na2CN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing NaN5 square pyramids. There are a spread of Na–N bond distances ranging from 2.43–2.62 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 1-coordinate geometry to five equivalent Na1+ and one C4+ atom.
DOI: 10.17188/1266347
title: Materials Data on LaSiO3F by Materials Project

description: LaSiO3F crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of La–O bond distances ranging from 2.49–2.94 Å. There are two shorter (2.43 Å) and one longer (2.54 Å) La–F bond lengths. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms.
DOI: 10.17188/1266348
title: Materials Data on Pr2SiTeO4 by Materials Project

description: Pr2SiTeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four O2- atoms. There are a spread of Pr–Te bond distances ranging from 3.23–3.45 Å. There are a spread of Pr–O bond distances ranging from 2.53–2.56 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one Te2- and seven O2- atoms. The Pr–Te bond length is 3.35 Å. There are a spread of Pr–O bond distances ranging from 2.40–2.73 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. Te2- is bonded in a 5-coordinate geometry to five Pr3+ and five O2- atoms. There are a spread of Te–O bond distances ranging from 3.53–3.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one Te2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+, one Si4+, and one Te2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+, one Si4+, and three equivalent Te2- atoms.
DOI: 10.17188/1266349
title: Materials Data on K3FeSe3 by Materials Project

description: K3FeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.88 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.26–3.88 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.66 Å. Fe3+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.39–2.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom.
DOI: 10.17188/1266350
title: Materials Data on K3(FeSe2)2 by Materials Project

description: K3(FeSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with two equivalent FeSe4 tetrahedra, and faces with two equivalent KSe6 octahedra. There are a spread of K–Se bond distances ranging from 3.26–3.41 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.26–3.95 Å. Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent KSe6 octahedra, an edgeedge with one KSe6 octahedra, and edges with two equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Fe–Se bond distances ranging from 2.40–2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Fe+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six K1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1266351
title: Materials Data on SrHg by Materials Project

description: SrHg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sr–Hg bond lengths are 3.49 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1266352
title: Materials Data on CeF4 by Materials Project

description: CeF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ce–F bond distances ranging from 2.23–2.33 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are six shorter (2.26 Å) and two longer (2.37 Å) Ce–F bond lengths. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ce4+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Ce4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two Ce4+ atoms.
DOI: 10.17188/1266353
title: Materials Data on Yb2Ni12P7 by Materials Project

description: Yb2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six equivalent P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. All Yb–P bond lengths are 2.87 Å. In the second Yb2+ site, Yb2+ is bonded to six equivalent P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. All Yb–P bond lengths are 2.84 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.31 Å) Ni–P bond lengths. In the second Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four YbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.16–2.30 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.34 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four YbP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.55 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.42+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.42+ atoms.
DOI: 10.17188/1266354
title: Materials Data on Ce5Ge2Rh by Materials Project

description: Ce5RhGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Rh and three equivalent Ge atoms. There are one shorter (2.80 Å) and one longer (3.03 Å) Ce–Rh bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.19–3.37 Å. In the second Ce site, Ce is bonded to one Rh and four equivalent Ge atoms to form distorted edge-sharing CeGe4Rh square pyramids. The Ce–Rh bond length is 3.13 Å. All Ce–Ge bond lengths are 3.07 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to one Rh and four equivalent Ge atoms. The Ce–Rh bond length is 2.79 Å. There are two shorter (3.13 Å) and two longer (3.14 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to one Rh and four equivalent Ge atoms. The Ce–Rh bond length is 2.85 Å. There are two shorter (3.11 Å) and two longer (3.12 Å) Ce–Ge bond lengths. Rh is bonded in a 7-coordinate geometry to seven Ce atoms. Ge is bonded in a 9-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1266357
title: Materials Data on Cs4Ti3S14 by Materials Project

description: Cs4Ti3S14 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 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.45–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.14- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid and a faceface with one TiS8 hexagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.29–2.69 Å. In the second Ti4+ site, Ti4+ is bonded to eight S+1.14- atoms to form distorted face-sharing TiS8 hexagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.44–2.61 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ti4+ atoms. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two Ti4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Ti4+ atoms. In the fifth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Cs1+ and one Ti4+ atom. In the sixth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+ and one Ti4+ atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Ti4+, and one S+1.14- atom.