cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298508
title: Materials Data on LiBiB2O5 by Materials Project

description: LiB2BiO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.59 Å. There are four 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 1.47–1.51 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 1.44–1.54 Å. In the third 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 1.45–1.54 Å. In the fourth 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 1.48–1.51 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.66 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.44 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, two B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded to three Li1+, one B3+, and one Bi3+ atom to form distorted corner-sharing OLi3BiB trigonal bipyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms.
DOI: 10.17188/1298509
title: Materials Data on LiSn2(SO4)3 by Materials Project

description: LiSn2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent SnO6 octahedra. All Li–O bond lengths are 2.40 Å. Sn+2.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent SO4 tetrahedra and a faceface with one LiO6 octahedra. There are three shorter (2.37 Å) and three longer (2.38 Å) Sn–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom.
DOI: 10.17188/1298510
title: Materials Data on BaYI5 by Materials Project

description: BaYI5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.45–4.28 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 hexagonal pyramids that share corners with six YI6 octahedra and an edgeedge with one YI6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Ba–I bond distances ranging from 3.51–3.91 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share corners with three equivalent BaI7 hexagonal pyramids, corners with two equivalent YI6 octahedra, and an edgeedge with one BaI7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Y–I bond distances ranging from 3.00–3.25 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share corners with three equivalent BaI7 hexagonal pyramids and corners with two equivalent YI6 octahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Y–I bond distances ranging from 2.96–3.15 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Y3+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a trigonal planar geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Y3+ atoms. In the ninth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom.
DOI: 10.17188/1298511
title: Materials Data on Li3Bi(BO3)2 by Materials Project

description: Li3Bi(BO3)2 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 in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.65 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one B3+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1298512
title: Materials Data on LiBiB2O5 by Materials Project

description: LiB2BiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent BiO6 octahedra, an edgeedge with one BiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent LiO4 trigonal pyramids, edges with two equivalent BiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.28–2.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom.
DOI: 10.17188/1298513
title: Materials Data on LiBiB2O5 by Materials Project

description: LiB2BiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (1.87 Å) and two longer (2.42 Å) Li–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms.
DOI: 10.17188/1298514
title: Materials Data on LiBiB2O5 by Materials Project

description: LiB2BiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.86 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one B3+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1298515
title: Materials Data on Li3Bi(BO3)2 by Materials Project

description: Li3Bi(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1298516
title: Materials Data on Li3Bi2(BO3)3 by Materials Project

description: Li3Bi2(BO3)3 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.58 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one B3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one B3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one B3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one B3+, and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms.
DOI: 10.17188/1298517
title: Materials Data on Li2CdGeO4 by Materials Project

description: Li2CdGeO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CdO4 tetrahedra, and corners with four equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are two shorter (2.21 Å) and two longer (2.26 Å) Cd–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.80 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cd2+, and one Ge4+ atom to form distorted corner-sharing OLi2CdGe tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cd2+, and one Ge4+ atom to form corner-sharing OLi2CdGe tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cd2+, and one Ge4+ atom to form corner-sharing OLi2CdGe tetrahedra.
DOI: 10.17188/1298518
title: Materials Data on Ho2(SO4)3 by Materials Project

description: Ho2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.22–2.25 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 HoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–35°. All S–O bond lengths are 1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ho3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one S6+ atom.
DOI: 10.17188/1298519
title: Materials Data on Li3Bi(BO3)2 by Materials Project

description: Li3Bi(BO3)2 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.71 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. Bi3+ is bonded to seven O2- atoms to form distorted corner-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.30–2.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom.