cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288704
title: Materials Data on YbSmO3 by Materials Project

description: YbSmO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with five SmO6 octahedra, corners with six YbO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of Yb–O bond distances ranging from 2.28–2.37 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with five SmO6 octahedra, corners with six YbO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of Yb–O bond distances ranging from 2.29–2.36 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with five YbO6 octahedra, corners with six SmO6 octahedra, edges with two equivalent YbO6 octahedra, and a faceface with one YbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–76°. There are a spread of Sm–O bond distances ranging from 2.29–2.45 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with five YbO6 octahedra, corners with six SmO6 octahedra, edges with two equivalent YbO6 octahedra, and a faceface with one YbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–76°. There are a spread of Sm–O bond distances ranging from 2.29–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+ and two equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 tetrahedra. In the sixth O2- site, O2- is bonded to two Yb3+ and two equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 tetrahedra.
DOI: 10.17188/1288705
title: Materials Data on SnP by Materials Project

description: SnP is Halite, Rock Salt structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sn3+ is bonded to five equivalent P3- atoms to form a mixture of corner and edge-sharing SnP5 square pyramids. There are one shorter (2.64 Å) and four longer (2.76 Å) Sn–P bond lengths. P3- is bonded to five equivalent Sn3+ atoms to form a mixture of corner and edge-sharing PSn5 square pyramids.
DOI: 10.17188/1288706
title: Materials Data on BiBr3 by Materials Project

description: BiBr3 is Chromium trichloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiBr3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded to six Br1- atoms to form edge-sharing BiBr6 octahedra. There are four shorter (2.90 Å) and two longer (2.91 Å) Bi–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1288707
title: Materials Data on LiAgF3 by Materials Project

description: LiAgF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Li–F bond distances ranging from 1.89–1.98 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with eight equivalent LiF4 tetrahedra and edges with three equivalent AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.16–2.65 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.04–2.70 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag2+ atoms.
DOI: 10.17188/1288708
title: Materials Data on Li2CuSiO4 by Materials Project

description: Li2CuSiO4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. All Li–O bond lengths are 1.98 Å. Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Cu–O bond lengths are 2.00 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra.
DOI: 10.17188/1288709
title: Materials Data on Li4(CuO2)3 by Materials Project

description: Li4(CuO2)3 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 to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.89 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu+2.67+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids.
DOI: 10.17188/1288710
title: Materials Data on Ba2YBr7 by Materials Project

description: Ba2YBr7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.30–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.30–3.58 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.85–2.99 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrBa3Y tetrahedra. In the third Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of edge and corner-sharing BrBa3Y tetrahedra. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of edge and corner-sharing BrBa3Y tetrahedra. In the sixth Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrBa3Y tetrahedra. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.
DOI: 10.17188/1288711
title: Materials Data on LiSbO3 by Materials Project

description: LiSbO3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.03 Å) and three longer (2.22 Å) Li–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.02 Å) and three longer (2.03 Å) Sb–O bond lengths. O2- is bonded to two equivalent Li1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Sb2 trigonal pyramids.
DOI: 10.17188/1288712
title: Materials Data on HoBrO by Materials Project

description: HoOBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one HoOBr sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.24 Å) and two longer (2.30 Å) Ho–O bond lengths. Both Ho–Br bond lengths are 2.83 Å. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent Ho3+ atoms.
DOI: 10.17188/1288713
title: Materials Data on LiCuCO3 by Materials Project

description: LiCuCO3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Li–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.33 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one C4+ atom.
DOI: 10.17188/1288714
title: Materials Data on Lu3TaO7 by Materials Project

description: Lu3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Lu–O bond distances ranging from 2.16–2.64 Å. In the second Lu3+ site, Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.59 Å) Lu–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.95 Å) and four longer (1.99 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1288715
title: Materials Data on NaTi2O4 by Materials Project

description: NaTi2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Na–O bond lengths are 2.16 Å. Ti+3.50+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.03 Å. O2- is bonded to one Na1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra.
DOI: 10.17188/1288716
title: Materials Data on Al2CuO4 by Materials Project

description: CuAl2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent AlO6 octahedra. There are four shorter (1.98 Å) and two longer (2.27 Å) Cu–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent CuO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.81 Å) and two longer (1.82 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent CuO6 octahedra. There is four shorter (1.94 Å) and two longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cu2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms.
DOI: 10.17188/1288717
title: Materials Data on Ba3(BrO)2 by Materials Project

description: Ba3(OBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent O2- and four equivalent Br1- atoms to form distorted corner-sharing BaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 63°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.30 Å) and two longer (3.36 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.65 Å. There are one shorter (3.40 Å) and one longer (3.52 Å) Ba–Br bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.
DOI: 10.17188/1288718
title: Materials Data on BaLa2O4 by Materials Project

description: BaLa2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.08 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of La–O bond distances ranging from 2.39–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three La3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OBa2La3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing OBa2La3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three La3+ atoms.
DOI: 10.17188/1288719
title: Materials Data on Y2SeO2 by Materials Project

description: Y2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Y–Se bond lengths are 2.99 Å. All Y–O bond lengths are 2.30 Å. Se2- is bonded to six equivalent Y3+ atoms to form distorted SeY6 octahedra that share corners with twelve equivalent OY4 tetrahedra, edges with six equivalent SeY6 octahedra, and edges with six equivalent OY4 tetrahedra. O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with six equivalent SeY6 octahedra, corners with six equivalent OY4 tetrahedra, edges with three equivalent SeY6 octahedra, and edges with three equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°.
DOI: 10.17188/1288720
title: Materials Data on LiAg2F4 by Materials Project

description: LiAg2F4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. All Li–F bond lengths are 1.89 Å. There are four inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.21–2.81 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.20–2.80 Å. In the third Ag+1.50+ site, Ag+1.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.20–2.79 Å. In the fourth Ag+1.50+ site, Ag+1.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.20–2.82 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Ag+1.50+ atoms.
DOI: 10.17188/1288721
title: Materials Data on CeHfO4 by Materials Project

description: CeHfO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.52 Å. Hf4+ is bonded to six O2- atoms to form distorted edge-sharing HfO6 octahedra. There are a spread of Hf–O bond distances ranging from 2.03–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce4+ and one Hf4+ atom. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Hf2 tetrahedra.
DOI: 10.17188/1288722
title: Materials Data on Li3FeS3 by Materials Project

description: Li3FeS3 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 in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.36–3.05 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with four equivalent FeS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–3.03 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.46 Å) and two longer (2.74 Å) Li–S bond lengths. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent LiS6 octahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–51°. There are a spread of Fe–S bond distances ranging from 2.20–2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and two equivalent Fe3+ atoms to form edge-sharing SLi3Fe2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom.