cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298416
title: Materials Data on Li3VS4 by Materials Project

description: Li3VS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with two equivalent LiS6 octahedra, corners with three equivalent VS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with three equivalent LiS6 octahedra, an edgeedge with one VS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Li–S bond distances ranging from 2.48–2.76 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent VS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with two equivalent VS4 tetrahedra, and edges with three equivalent LiS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Li–S bond distances ranging from 2.47–3.14 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.26 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with three equivalent LiS5 trigonal bipyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 70–83°. There are a spread of V–S bond distances ranging from 2.14–2.19 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Li1+ and one V5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the fourth S2- site, S2- is bonded to three Li1+ and one V5+ atom to form distorted corner-sharing SLi3V trigonal pyramids.
DOI: 10.17188/1298417
title: Materials Data on Ba2YI7 by Materials Project

description: Ba2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Ba2YI7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a cornercorner with one YI6 octahedra, an edgeedge with one YI6 octahedra, and a faceface with one YI6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ba–I bond distances ranging from 3.30–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.77 Å. Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI7 pentagonal bipyramid, an edgeedge with one BaI7 pentagonal bipyramid, and a faceface with one BaI7 pentagonal bipyramid. There are a spread of Y–I bond distances ranging from 3.04–3.13 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two Ba2+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.
DOI: 10.17188/1298418
title: Materials Data on Ba2YBr7 by Materials Project

description: Ba2YBr7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.32–3.63 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.58 Å. Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.83 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 tetrahedra. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom.
DOI: 10.17188/1298419
title: Materials Data on Li2Bi(BO3)2 by Materials Project

description: Li2Bi(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the second Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.01 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. Bi is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.62 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one B, and one Bi atom. In the second O site, O is bonded in a 2-coordinate geometry to one Li, one B, and one Bi atom. In the third O site, O is bonded in a 4-coordinate geometry to two Li, one B, and one Bi atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Li, one B, and two equivalent Bi atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Li, one B, and one Bi atom. In the sixth O site, O is bonded in a distorted linear geometry to one Li, one B, and two equivalent Bi atoms.
DOI: 10.17188/1298420
title: Materials Data on Li3VS4 by Materials Project

description: Li3VS4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 2.64–2.95 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent VS4 tetrahedra, edges with six LiS6 octahedra, and edges with two equivalent VS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.60–3.08 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four equivalent LiS6 octahedra, corners with four equivalent VS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one VS4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Li–S bond distances ranging from 2.56–2.72 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 2.70–2.84 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with five LiS6 octahedra and edges with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–80°. There are a spread of V–S bond distances ranging from 2.14–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the third S2- site, S2- is bonded to five Li1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing SLi5V octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V5+ atom.
DOI: 10.17188/1298421
title: Materials Data on Tm3Sb5O12 by Materials Project

description: Tm3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.57 Å) Tm–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Sb3+ atom.
DOI: 10.17188/1298422
title: Materials Data on Cu2(SO4)3 by Materials Project

description: Cu2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.05 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.03 Å) Cu–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom.
DOI: 10.17188/1298424
title: Materials Data on Lu2(SO4)3 by Materials Project

description: Lu2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.19 Å) Lu–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. All S–O bond lengths are 1.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one S6+ atom.
DOI: 10.17188/1298425
title: Materials Data on Sb2(SO4)3 by Materials Project

description: Sb2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.24–2.33 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.19–2.36 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sb3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom.
DOI: 10.17188/1298426
title: Materials Data on Ti2(SO4)3 by Materials Project

description: Ti2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.05 Å. There are three inequivalent S+5.33+ sites. In the first S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–40°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the third S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–40°. All S–O bond lengths are 1.48 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S+5.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S+5.33+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S+5.33+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S+5.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S+5.33+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one S+5.33+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S+5.33+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S+5.33+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S+5.33+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one S+5.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S+5.33+ atom.
DOI: 10.17188/1298427
title: Materials Data on Bi2(SO4)3 by Materials Project

description: Bi2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.54 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of S–O bond distances ranging from 1.43–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom.
DOI: 10.17188/1298429
title: Materials Data on TmGaO3 by Materials Project

description: TmGaO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.47 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.25–2.35 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one TmO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.91–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one Ga3+ atom to form OTm3Ga tetrahedra that share corners with ten OTm3Ga tetrahedra, corners with two equivalent OTmGa3 trigonal pyramids, edges with three equivalent OTm3Ga tetrahedra, and edges with two equivalent OTmGa3 trigonal pyramids. In the second O2- site, O2- is bonded to three Tm3+ and one Ga3+ atom to form distorted OTm3Ga tetrahedra that share corners with ten OTm3Ga tetrahedra, corners with four equivalent OTmGa3 trigonal pyramids, edges with three equivalent OTm3Ga tetrahedra, and an edgeedge with one OTmGa3 trigonal pyramid. In the third O2- site, O2- is bonded to one Tm3+ and three equivalent Ga3+ atoms to form distorted OTmGa3 trigonal pyramids that share corners with six equivalent OTm3Ga tetrahedra, corners with six OTmGa3 trigonal pyramids, and edges with three equivalent OTm3Ga tetrahedra. In the fourth O2- site, O2- is bonded to one Tm3+ and three equivalent Ga3+ atoms to form OTmGa3 trigonal pyramids that share corners with six equivalent OTm3Ga tetrahedra, corners with six equivalent OTmGa3 trigonal pyramids, and edges with three equivalent OTm3Ga tetrahedra.
DOI: 10.17188/1298431
title: Materials Data on YScO3 by Materials Project

description: YScO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent ScO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.32 Å. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent ScO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.07 Å) and two longer (2.08 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Sc3+ atom to form a mixture of corner and edge-sharing OY3Sc tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sc3+ atoms.
DOI: 10.17188/1298432
title: Materials Data on Bi2(SO4)3 by Materials Project

description: Bi2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.33 Å) and three longer (2.37 Å) Bi–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom.
DOI: 10.17188/1298433
title: Materials Data on Lu3Sb5O12 by Materials Project

description: Lu3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.55 Å) Lu–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Sb3+ atom.