cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1291663
title: Materials Data on La2UO6 by Materials Project

description: La2UO6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.16 Å) and four longer (2.34 Å) U–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra. In the second O2- site, O2- is bonded to two equivalent U6+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2U2 tetrahedra.
DOI: 10.17188/1291664
title: Materials Data on Ba3Sr4O7 by Materials Project

description: Ba3Sr4O7 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four BaO6 octahedra, edges with three BaO6 octahedra, and edges with nine SrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ba–O bond distances ranging from 2.69–2.81 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six BaO6 octahedra, edges with four BaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.70 Å) and four longer (2.74 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four SrO6 octahedra, edges with five equivalent BaO6 octahedra, and edges with seven SrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Sr–O bond distances ranging from 2.53–2.76 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SrO6 octahedra, edges with four SrO6 octahedra, and edges with eight BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.64 Å) and four longer (2.70 Å) Sr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four Sr2+ atoms to form a mixture of corner and edge-sharing OBa2Sr4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing OBa2Sr4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing OBa2Sr4 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourth O2- site, O2- is bonded to four Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing OBa4Sr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1291665
title: Materials Data on SmZr4O9 by Materials Project

description: SmZr4O9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.68 Å. There are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.11–2.23 Å. In the second Zr+3.75+ site, Zr+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+ and three Zr+3.75+ atoms to form a mixture of edge and corner-sharing OSmZr3 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Zr+3.75+ atoms. In the third O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Sm3+ and three Zr+3.75+ atoms to form a mixture of edge and corner-sharing OSmZr3 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1291666
title: Materials Data on CuCO3 by Materials Project

description: CuCO3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.09 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom.
DOI: 10.17188/1291667
title: Materials Data on LiCu2(CO3)2 by Materials Project

description: LiCu2(CO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.61 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.42 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu+1.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom.
DOI: 10.17188/1291669
title: Materials Data on Li2AgF3 by Materials Project

description: Li2AgF3 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 to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent AgF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with five equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Li–F bond distances ranging from 2.07–2.14 Å. In the second Li1+ site, Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Li–F bond length. Ag1+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent AgF6 octahedra, edges with two equivalent AgF6 octahedra, and edges with five equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ag–F bond distances ranging from 2.46–2.57 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and two equivalent Ag1+ atoms to form distorted FLi3Ag2 square pyramids that share corners with two equivalent FLi4Ag2 octahedra, corners with seven equivalent FLi3Ag2 square pyramids, edges with four equivalent FLi4Ag2 octahedra, and edges with three equivalent FLi3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 6–76°. In the second F1- site, F1- is bonded to four Li1+ and two equivalent Ag1+ atoms to form distorted FLi4Ag2 octahedra that share corners with two equivalent FLi4Ag2 octahedra, corners with four equivalent FLi3Ag2 square pyramids, edges with two equivalent FLi4Ag2 octahedra, and edges with eight equivalent FLi3Ag2 square pyramids. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1291670
title: Materials Data on Li2AgF3 by Materials Project

description: Li2AgF3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with six LiF6 octahedra, edges with six LiF6 octahedra, and edges with six equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are two shorter (2.00 Å) and four longer (2.31 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, edges with four equivalent AgF6 octahedra, and edges with eight LiF6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Li–F bond distances ranging from 2.02–2.33 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, edges with four equivalent AgF6 octahedra, and edges with eight LiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are four shorter (2.01 Å) and two longer (2.47 Å) Li–F bond lengths. Ag1+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six LiF6 octahedra, edges with three equivalent AgF6 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ag–F bond distances ranging from 2.45–2.48 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing FLi4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second F1- site, F1- is bonded to four Li1+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing FLi4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°.
DOI: 10.17188/1291671
title: Materials Data on LiTi2O4 by Materials Project

description: LiTi2O4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.19 Å) and two longer (2.20 Å) Li–O bond lengths. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 2.00 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.02 Å) and four longer (2.04 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms.
DOI: 10.17188/1291672
title: Materials Data on CuCO3 by Materials Project

description: CuCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to four O2- atoms to form distorted edge-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.29 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom.
DOI: 10.17188/1291673
title: Materials Data on TiSn(PO4)2 by Materials Project

description: TiSn(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with four equivalent SnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with four equivalent TiO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.22–2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three equivalent TiO6 pentagonal pyramids, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra, a cornercorner with one TiO6 pentagonal pyramid, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom.
DOI: 10.17188/1291674
title: Materials Data on LiBiP2O7 by Materials Project

description: LiBiP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.06 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and two P5+ atoms.
DOI: 10.17188/1291675
title: Materials Data on Yb4Br6O by Materials Project

description: Yb4OBr6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Yb2+ is bonded in a 7-coordinate geometry to one O2- and six Br1- atoms. The Yb–O bond length is 2.33 Å. There are a spread of Yb–Br bond distances ranging from 2.87–3.22 Å. O2- is bonded to four equivalent Yb2+ atoms to form distorted OYb4 tetrahedra that share corners with eight equivalent BrYb4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Yb2+ atoms. In the second Br1- site, Br1- is bonded to four equivalent Yb2+ atoms to form distorted BrYb4 tetrahedra that share corners with four equivalent OYb4 tetrahedra and edges with two equivalent BrYb4 tetrahedra.
DOI: 10.17188/1291677
title: Materials Data on LiBiP2O7 by Materials Project

description: LiBiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.48 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.21–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1291678
title: Materials Data on Li3Bi(PO4)2 by Materials Project

description: Li3Bi(PO4)2 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 to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 56–77°. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent BiO6 octahedra, corners with four equivalent PO4 tetrahedra, and corners with six equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are two shorter (2.05 Å) and two longer (2.07 Å) Li–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.28–2.57 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra, corners with four equivalent LiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom.