cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288600
title: Materials Data on Sm2TiO5 by Materials Project

description: Sm2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.40 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four equivalent TiO6 trigonal bipyramids, and edges with two equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Sm–O bond distances ranging from 2.27–2.43 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 trigonal bipyramids that share corners with four equivalent SmO6 octahedra, corners with two equivalent TiO6 trigonal bipyramids, and edges with two equivalent TiO6 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Ti–O bond distances ranging from 1.85–2.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with ten OSm4 tetrahedra and edges with three OSm3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Sm3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OSm3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Sm3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OSm3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Ti4+ atom.
DOI: 10.17188/1288603
title: Materials Data on LiAgF4 by Materials Project

description: LiAgF4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent AgF6 octahedra, an edgeedge with one AgF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Li–F bond distances ranging from 1.96–2.31 Å. Ag3+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with four equivalent AgF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ag–F bond distances ranging from 1.98–2.50 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ag3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Ag3+ atom.
DOI: 10.17188/1288604
title: Materials Data on NbNO by Materials Project

description: NbON is Brookite-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nb5+ is bonded to three equivalent N3- and three equivalent O2- atoms to form a mixture of distorted corner and edge-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 10–37°. There are one shorter (1.95 Å) and two longer (2.09 Å) Nb–N bond lengths. There are two shorter (1.99 Å) and one longer (2.45 Å) Nb–O bond lengths. N3- is bonded in a distorted trigonal planar geometry to three equivalent Nb5+ atoms. O2- is bonded in a distorted T-shaped geometry to three equivalent Nb5+ atoms.
DOI: 10.17188/1288605
title: Materials Data on NbO2F by Materials Project

description: NbO2F crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Nb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Nb–O bond distances ranging from 1.88–1.99 Å. There are one shorter (2.11 Å) and one longer (2.20 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. F1- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1288606
title: Materials Data on SmTh4O10 by Materials Project

description: Th4SmO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Sm–O bond lengths are 2.45 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Th and one Sm atom to form a mixture of edge and corner-sharing OSmTh3 tetrahedra. In the second O site, O is bonded to four equivalent Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.
DOI: 10.17188/1288607
title: Materials Data on NbOF2 by Materials Project

description: NbOF2 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two NbOF2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form a mixture of edge and corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–O bond lengths are 1.94 Å. All Nb–F bond lengths are 2.13 Å. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. F1- is bonded in a water-like geometry to two equivalent Nb4+ atoms.
DOI: 10.17188/1288608
title: Materials Data on Rb2Ga2Ge3O10 by Materials Project

description: Rb2Ga2Ge3O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.17 Å. In the second 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 2.96–3.49 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.69–1.95 Å. In the fourth Ge4+ site, Ge4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.89 Å) Ge–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Ga3+, and two Ge4+ atoms.
DOI: 10.17188/1288609
title: Materials Data on K3NaFeCl6 by Materials Project

description: K3NaFeCl6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent Cl1- atoms. There are two shorter (3.13 Å) and four longer (3.24 Å) K–Cl bond lengths. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 octahedra that share faces with two equivalent FeCl6 octahedra. All Na–Cl bond lengths are 2.84 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. Cl1- is bonded to three equivalent K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted face and corner-sharing ClK3NaFe square pyramids.
DOI: 10.17188/1288610
title: Materials Data on LiBiF5 by Materials Project

description: LiBiF5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li is bonded to four equivalent F atoms to form LiF4 tetrahedra that share corners with four equivalent BiF6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Li–F bond lengths are 1.91 Å. Bi is bonded to six F atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.22 Å) Bi–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent Bi atoms. In the second F site, F is bonded in a bent 120 degrees geometry to one Li and one Bi atom.
DOI: 10.17188/1288611
title: Materials Data on YbB4O7 by Materials Project

description: YbB4O7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Yb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.58 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.
DOI: 10.17188/1288612
title: Materials Data on TiOF by Materials Project

description: TiOF is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing TiO4F3 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 2.04–2.07 Å. There are a spread of Ti–F bond distances ranging from 2.14–2.17 Å. O2- is bonded to four equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Ti3+ atoms.
DOI: 10.17188/1288613
title: Materials Data on LiSiBiO4 by Materials Project

description: LiSiBiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.71 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Si4+, and one Bi3+ atom to form distorted corner-sharing OLi2SiBi trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Si4+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom.
DOI: 10.17188/1288615
title: Materials Data on LiCuPO4 by Materials Project

description: LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.06 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent CuO5 square pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and an edgeedge with one CuO5 square pyramid. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1288616
title: Materials Data on BaSrI4 by Materials Project

description: BaSrI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent SrI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ba–I bond distances ranging from 3.44–3.49 Å. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Sr–I bond distances ranging from 3.30–3.35 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom.
DOI: 10.17188/1288617
title: Materials Data on YTa3O9 by Materials Project

description: YTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.50 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ta–O bond distances ranging from 1.86–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1288618
title: Materials Data on GdIO by Materials Project

description: GdIO crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Gd3+ is bonded in a 2-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. There are two shorter (2.22 Å) and two longer (2.86 Å) Gd–O bond lengths. There are two shorter (3.19 Å) and two longer (3.40 Å) Gd–I bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Gd3+ and two equivalent I1- atoms. Both O–I bond lengths are 3.36 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two equivalent O2- atoms.
DOI: 10.17188/1288620
title: Materials Data on LiAgF2 by Materials Project

description: LiAgF2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.88 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.88 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.31–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.31–2.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and three Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and four Ag1+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and four Ag1+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and three Ag1+ atoms.
DOI: 10.17188/1288621
title: Materials Data on Lu2TeO6 by Materials Project

description: Lu2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.56 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent LuO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Lu–O bond distances ranging from 2.22–2.48 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent LuO7 hexagonal pyramids and edges with two equivalent LuO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded to three Lu3+ and one Te6+ atom to form distorted corner-sharing OLu3Te tetrahedra.
DOI: 10.17188/1288622
title: Materials Data on Li5CrS4 by Materials Project

description: Li5CrS4 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 four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one CrS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–S bond distances ranging from 2.34–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one CrS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–S bond distances ranging from 2.33–2.52 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.55 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.49 Å) and two longer (2.59 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 Cr3+ atoms to form SLi4Cr2 octahedra that share corners with two equivalent SLi6Cr hexagonal pyramids, corners with four equivalent SLi4Cr2 octahedra, edges with four equivalent SLi6Cr hexagonal pyramids, and edges with four equivalent SLi4Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six Li1+ and one Cr3+ atom to form distorted SLi6Cr hexagonal pyramids that share a cornercorner with one SLi6Cr hexagonal pyramid, corners with two equivalent SLi4Cr2 octahedra, edges with six equivalent SLi6Cr hexagonal pyramids, and edges with four equivalent SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 54–55°.