cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282816
title: Materials Data on Ce5CuSe8 by Materials Project

description: Ce5CuSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.93–3.35 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.95 Å) and four longer (3.19 Å) Ce–Se bond lengths. Cu1+ is bonded in a 4-coordinate geometry to eight Se2- atoms. There are four shorter (2.77 Å) and four longer (3.35 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ce3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ce3+ and one Cu1+ atom.
DOI: 10.17188/1282817
title: Materials Data on Ca(CeTe2)2 by Materials Project

description: Ca(CeTe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent Te2- atoms to form distorted CaTe8 hexagonal bipyramids that share corners with eight equivalent CeTe8 hexagonal bipyramids, edges with four equivalent CaTe8 hexagonal bipyramids, and faces with eight equivalent CeTe8 hexagonal bipyramids. There are four shorter (3.20 Å) and four longer (3.45 Å) Ca–Te bond lengths. Ce3+ is bonded to eight equivalent Te2- atoms to form distorted CeTe8 hexagonal bipyramids that share corners with four equivalent CaTe8 hexagonal bipyramids, corners with four equivalent CeTe8 hexagonal bipyramids, edges with four equivalent CeTe8 hexagonal bipyramids, faces with four equivalent CaTe8 hexagonal bipyramids, and faces with four equivalent CeTe8 hexagonal bipyramids. There are a spread of Ce–Te bond distances ranging from 3.22–3.42 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Ce3+ atoms.
DOI: 10.17188/1282819
title: Materials Data on PNO by Materials Project

description: PON1 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two PON1 clusters. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.74 Å. In the second P5+ site, P5+ is bonded in a single-bond geometry to one N3- atom. The P–N bond length is 2.47 Å. In the third P5+ site, P5+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.65 Å) and one longer (1.72 Å) P–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one O2- atom. The N–O bond length is 1.36 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one P5+ and two O2- atoms. There is one shorter (1.17 Å) and one longer (1.94 Å) N–O bond length. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one O2- atom. The N–O bond length is 1.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two N3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1282823
title: Materials Data on V(FeSe2)2 by Materials Project

description: V(FeSe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of V–Se bond distances ranging from 2.42–2.77 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.41–2.88 Å. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.33–2.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one V2+ and three Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent V2+ and two Fe3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one V2+ and three Fe3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent V2+ and two Fe3+ atoms.
DOI: 10.17188/1282824
title: Materials Data on Zn2GeS4 by Materials Project

description: Zn2GeS4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GeS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent ZnS4 tetrahedra. All Ge–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Ge4+ atom.
DOI: 10.17188/1282828
title: Materials Data on TiCu3O4 by Materials Project

description: Cu3TiO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Cu–O bond length. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Cu+1.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Cu+1.33+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Cu+1.33+ atoms to form distorted corner-sharing OTiCu3 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Cu+1.33+ atom.
DOI: 10.17188/1282829
title: Materials Data on Ba3P4O13 by Materials Project

description: Ba3P4O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.74 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.13 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.56 Å) and one longer (1.89 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.71 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one P5+, and one O2- atom. The O–O bond length is 1.51 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one P5+, and one O2- atom.
DOI: 10.17188/1282830
title: Materials Data on Ba2As6O11 by Materials Project

description: Ba2As6O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.83 Å. There are six inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.77–2.59 Å. In the second As3+ site, As3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.76–2.62 Å. In the third As3+ site, As3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.83 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) As–O bond length. In the fifth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.90 Å. In the sixth As3+ site, As3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.84–1.89 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one As3+, and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two As3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two As3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two As3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two As3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Ba2+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+, one As3+, and one O2- atom.
DOI: 10.17188/1282831
title: Materials Data on Sr2LaF7 by Materials Project

description: Sr2LaF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.57 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.60 Å. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.45–2.63 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of La–F bond distances ranging from 2.40–2.76 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.32–2.87 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ atoms. In the third F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the fourth F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the fifth F1- site, F1- is bonded to three equivalent Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing FSr3La tetrahedra. In the sixth F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the eighth F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with thirteen FSr4 tetrahedra and edges with six FSr3La tetrahedra. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Sr2+, three equivalent La3+, and three equivalent F1- atoms. There are one shorter (2.56 Å) and two longer (2.62 Å) F–F bond lengths. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent La3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Sr2+, three equivalent La3+, and seven F1- atoms. There are a spread of F–F bond distances ranging from 2.54–2.58 Å. In the thirteenth F1- site, F1- is bonded to four La3+ and one F1- atom to form distorted corner-sharing FLa4F tetrahedra. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Sr2+, one La3+, and three equivalent F1- atoms.
DOI: 10.17188/1282834
title: Materials Data on K4CO6 by Materials Project

description: K4CO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.69–3.00 Å. In the second K site, K is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.55–2.93 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.59–3.10 Å. In the fourth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.65–2.78 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one C atom. In the second O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a rectangular see-saw-like geometry to four K atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the sixth O site, O is bonded to four K and one O atom to form corner-sharing OK4O square pyramids.
DOI: 10.17188/1282835
title: Materials Data on La2YbS4 by Materials Project

description: YbLa2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.12 Å) Yb–S bond lengths. La3+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.89–3.17 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Yb2+ and four equivalent La3+ atoms.
DOI: 10.17188/1282837
title: Materials Data on Ce(Mo3Se4)2 by Materials Project

description: Ce(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.87 Å) and six longer (3.13 Å) Ce–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.76 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ce3+ and three equivalent Mo+2.17+ atoms.
DOI: 10.17188/1282838
title: Materials Data on Nd3U2O10 by Materials Project

description: U2Nd3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.51 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.48 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.46 Å) Nd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U+5.50+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2U2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent U+5.50+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd2U2 tetrahedra. In the third O2- site, O2- is bonded to one U+5.50+ and three Nd3+ atoms to form a mixture of edge and corner-sharing ONd3U tetrahedra.
DOI: 10.17188/1282840
title: Materials Data on NaY2F7 by Materials Project

description: NaY2F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.19–2.84 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight F1- atoms to form a mixture of distorted corner and edge-sharing YF8 hexagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.19–2.53 Å. In the second Y3+ site, Y3+ is bonded to eight F1- atoms to form a mixture of distorted corner and edge-sharing YF8 hexagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.19–2.53 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Y3+ atoms.
DOI: 10.17188/1282841
title: Materials Data on Li2Mo3S4 by Materials Project

description: Li2Mo3S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.48 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.52 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.21 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.64 Å. In the second Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.48–2.62 Å. In the third Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.48–2.64 Å. In the fourth Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. In the fifth Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. In the sixth Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.48–2.64 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo2+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo2+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Li1+ and three Mo2+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo2+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo2+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo2+ atoms.