cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289062
title: Materials Data on Li2Cu3F8 by Materials Project

description: Li2Cu3F8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with six CuF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Li–F bond distances ranging from 1.98–2.25 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine CuF6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Li–F bond distances ranging from 1.94–1.98 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with four CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Cu–F bond distances ranging from 1.89–2.18 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with four CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Cu–F bond distances ranging from 1.91–2.15 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with four CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–F bond distances ranging from 1.92–2.24 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded to two Li1+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 trigonal pyramids. In the third F1- site, F1- is bonded to two Li1+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the seventh F1- site, F1- is bonded to two Li1+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 trigonal pyramids. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms.
DOI: 10.17188/1289063
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one BaCaI4 sheet oriented in the (1, 0, 0) direction. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share edges with two equivalent BaI6 octahedra and edges with four equivalent CaI6 octahedra. There are four shorter (3.46 Å) and two longer (3.49 Å) Ba–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent BaI6 octahedra. There are two shorter (3.19 Å) and four longer (3.21 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1289064
title: Materials Data on LiTiSiO4 by Materials Project

description: LiTiSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.19 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra.
DOI: 10.17188/1289065
title: Materials Data on LaUO4 by Materials Project

description: ULaO4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All U–O bond lengths are 2.31 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.47 Å. O2- is bonded to two equivalent U5+ and two equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa2U2 tetrahedra.
DOI: 10.17188/1289067
title: Materials Data on Ti10O13 by Materials Project

description: Ti10O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ti+2.60+ sites. In the first Ti+2.60+ site, Ti+2.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Ti–O bond distances ranging from 2.03–2.15 Å. In the second Ti+2.60+ site, Ti+2.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.13 Å. In the third Ti+2.60+ site, Ti+2.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 2.06–2.11 Å. In the fourth Ti+2.60+ site, Ti+2.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 2.05–2.09 Å. In the fifth Ti+2.60+ site, Ti+2.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ti–O bond distances ranging from 2.06–2.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti+2.60+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded in a square co-planar geometry to four Ti+2.60+ atoms. In the third O2- site, O2- is bonded to five Ti+2.60+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Ti+2.60+ atoms. In the fifth O2- site, O2- is bonded to five Ti+2.60+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the sixth O2- site, O2- is bonded to five Ti+2.60+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four Ti+2.60+ atoms.
DOI: 10.17188/1289068
title: Materials Data on BiOF by Materials Project

description: BiOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Bi3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Bi–O bond lengths are 2.37 Å. All Bi–F bond lengths are 2.60 Å. O2- is bonded to four equivalent Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four equivalent OBi4 tetrahedra, corners with twelve equivalent FBi4 tetrahedra, edges with two equivalent FBi4 tetrahedra, and edges with four equivalent OBi4 tetrahedra. F1- is bonded to four equivalent Bi3+ atoms to form distorted FBi4 tetrahedra that share corners with four equivalent FBi4 tetrahedra, corners with twelve equivalent OBi4 tetrahedra, edges with two equivalent OBi4 tetrahedra, and edges with four equivalent FBi4 tetrahedra.
DOI: 10.17188/1289069
title: Materials Data on Bi3O4F by Materials Project

description: Bi3O4F crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.62 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.85 Å. Both Bi–F bond lengths are 2.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. F1- is bonded in a distorted square co-planar geometry to four equivalent Bi3+ atoms.
DOI: 10.17188/1289070
title: Materials Data on LiCuS by Materials Project

description: LiCuS crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.69 Å. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.18 Å. S2- is bonded to four equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SLi4Cu2 pentagonal pyramids.
DOI: 10.17188/1289071
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.58–4.18 Å. Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of Ca–I bond distances ranging from 3.05–3.18 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a T-shaped geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded to three equivalent Ba2+ and one Ca2+ atom to form distorted corner-sharing IBa3Ca trigonal pyramids.
DOI: 10.17188/1289072
title: Materials Data on PCl3O by Materials Project

description: POCl3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four phosphorus oxychloride molecules. P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.47 Å. All P–Cl bond lengths are 2.01 Å. O2- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1289073
title: Materials Data on Fe(PS3)2 by Materials Project

description: Fe(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Fe(PS3)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.28–2.40 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom.
DOI: 10.17188/1289074
title: Materials Data on BaSrO2 by Materials Project

description: BaO(SrO) is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.72 Å) Ba–O bond lengths. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.72 Å) Sr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sr2+ atoms to form OBa4Sr2 octahedra that share corners with six equivalent OBa4Sr2 octahedra and edges with twelve OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289075
title: Materials Data on Li5SbS by Materials Project

description: Li5SbS crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and two equivalent S2- atoms. The Li–Sb bond length is 2.73 Å. There are one shorter (2.38 Å) and one longer (2.41 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to three equivalent Sb3- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.85–2.90 Å. The Li–S bond length is 2.50 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and two equivalent S2- atoms. Both Li–Sb bond lengths are 3.14 Å. Both Li–S bond lengths are 2.63 Å. Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.
DOI: 10.17188/1289076
title: Materials Data on Li2Cu4S3 by Materials Project

description: Li2Cu4S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four Cu1+ atoms to form distorted edge-sharing SLi2Cu4 pentagonal pyramids. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Li1+ and four Cu1+ atoms.
DOI: 10.17188/1289077
title: Materials Data on Li2NdPCO7 by Materials Project

description: Li2NdCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.56 Å. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.58 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one Nd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Nd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Nd3+, and one P5+ atom.
DOI: 10.17188/1289078
title: Materials Data on LiTiP2O7 by Materials Project

description: LiTiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.70 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–53°. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom.
DOI: 10.17188/1289079
title: Materials Data on Zr2O by Materials Project

description: Zr2O is beta Vanadium nitride-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted T-shaped geometry to three O atoms. All Zr–O bond lengths are 2.31 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.26 Å) and two longer (2.31 Å) Zr–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to six Zr atoms to form a mixture of face and corner-sharing OZr6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. In the second O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and face-sharing OZr6 octahedra. In the third O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 46°.
DOI: 10.17188/1289080
title: Materials Data on Li2CrS3 by Materials Project

description: Li2CrS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent CrS6 octahedra, edges with four equivalent CrS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–S bond distances ranging from 2.51–2.68 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent CrS6 octahedra, edges with four equivalent CrS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.47 Å) and four longer (2.66 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Li–S bond lengths are 2.58 Å. Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent CrS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.37 Å) and four longer (2.38 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.