cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289027
title: Materials Data on NaBeO2 by Materials Project

description: NaBeO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.61 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.56 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to four equivalent O atoms to form a mixture of distorted edge and corner-sharing BeO4 trigonal pyramids. There is two shorter (1.63 Å) and two longer (1.71 Å) Be–O bond length. In the second Be site, Be is bonded to four O atoms to form a mixture of edge and corner-sharing BeO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Be–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one Be atom. In the second O site, O is bonded in a 6-coordinate geometry to three Na and three Be atoms.
DOI: 10.17188/1289028
title: Materials Data on Li3BiS3 by Materials Project

description: Li3BiS3 is Aluminum carbonitride-like structured and 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 four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.58 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.61 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.51 Å. Bi3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1289029
title: Materials Data on Sb4O5F2 by Materials Project

description: Sb4O5F2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb4O5F2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.38 Å. The Sb–F bond length is 2.07 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1289030
title: Materials Data on BiOF3 by Materials Project

description: BiOF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi5+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.19–2.48 Å. O2- is bonded in a distorted linear geometry to one O2- and one F1- atom. The O–O bond length is 1.24 Å. The O–F bond length is 2.82 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Bi5+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two equivalent Bi5+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Bi5+ and one O2- atom.
DOI: 10.17188/1289031
title: Materials Data on Ce4ThO9 by Materials Project

description: ThCe4O9 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.55 Å) Th–O bond lengths. Ce+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to one Th4+ and three equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the third O2- site, O2- is bonded to one Th4+ and three equivalent Ce+3.50+ atoms to form distorted OCe3Th tetrahedra that share corners with fifteen OCe4 tetrahedra and edges with five equivalent OCe3Th tetrahedra.
DOI: 10.17188/1289032
title: Materials Data on Nb3O7F by Materials Project

description: Nb3O7F crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NbO6F pentagonal bipyramids, and edges with two equivalent NbO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (2.03 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- and one F1- atom to form NbO6F pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent NbO6F pentagonal bipyramids, an edgeedge with one NbO6 octahedra, and edges with two equivalent NbO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are two shorter (1.96 Å) and four longer (2.10 Å) Nb–O bond lengths. The Nb–F bond length is 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. F1- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1289033
title: Materials Data on BaCa2I6 by Materials Project

description: BaCa2I6 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–3.70 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ca–I bond distances ranging from 3.13–3.18 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ca–I bond distances ranging from 3.13–3.17 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms.
DOI: 10.17188/1289034
title: Materials Data on LiCuBO3 by Materials Project

description: LiCuBO3 crystallizes in the monoclinic Cc 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 distorted LiO4 tetrahedra that share corners with four CuO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.04 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 LiO4 tetrahedra, corners with four CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.01–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.14 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 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the second O2- site, O2- is bonded to one Li1+, two Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one B3+ atom.
DOI: 10.17188/1289035
title: Materials Data on NbAlO4 by Materials Project

description: AlNbO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.45 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.30 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Al–O bond distances ranging from 1.84–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Al3+ atom. In the second O2- site, O2- is bonded to two equivalent Nb5+ and two Al3+ atoms to form corner-sharing ONb2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Al3+ atom.
DOI: 10.17188/1289036
title: Materials Data on Li3BiS3 by Materials Project

description: Li3BiS3 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 four S2- atoms to form a mixture of distorted corner and edge-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.28–2.98 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.86 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.32–2.65 Å. Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Li1+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1289037
title: Materials Data on BiOF by Materials Project

description: BiOF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F3 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.33–2.47 Å. There are one shorter (2.46 Å) and two longer (2.49 Å) Bi–F bond lengths. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1289038
title: Materials Data on TiCuGe by Materials Project

description: TiCuGe crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to six Cu and five Ge atoms. There are a spread of Ti–Cu bond distances ranging from 2.92–3.03 Å. There are a spread of Ti–Ge bond distances ranging from 2.58–2.81 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to six Cu and five Ge atoms. There are four shorter (2.92 Å) and two longer (3.03 Å) Ti–Cu bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.58–2.81 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Ti, two equivalent Cu, and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing CuTi6Cu2Ge4 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. All Cu–Ge bond lengths are 2.49 Å. In the second Cu site, Cu is bonded to six Ti, two equivalent Cu, and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing CuTi6Cu2Ge4 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Cu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Cu atoms.
DOI: 10.17188/1289039
title: Materials Data on CeU5O12 by Materials Project

description: U5CeO12 is Fluorite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+4.20+ sites. In the first U+4.20+ site, U+4.20+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.34 Å) and two longer (2.36 Å) U–O bond lengths. In the second U+4.20+ site, U+4.20+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.35 Å. In the third U+4.20+ site, U+4.20+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.35 Å) U–O bond lengths. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three U+4.20+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the second O2- site, O2- is bonded to four U+4.20+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to three U+4.20+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the fourth O2- site, O2- is bonded to three U+4.20+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra.
DOI: 10.17188/1289040
title: Materials Data on Sb3O7F by Materials Project

description: Sb3O7F crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent SbO6F pentagonal bipyramids, and edges with two equivalent SbO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.92 Å) and four longer (2.03 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- and one F1- atom to form SbO6F pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent SbO6F pentagonal bipyramids, an edgeedge with one SbO6 octahedra, and edges with two equivalent SbO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sb–O bond distances ranging from 1.92–2.13 Å. The Sb–F bond length is 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Sb5+ atoms. F1- is bonded in a distorted linear geometry to two equivalent Sb5+ atoms.
DOI: 10.17188/1289041
title: Materials Data on Li3TiS3 by Materials Project

description: Li3TiS3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–3.11 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with four TiS6 octahedra, edges with two TiS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Li–S bond distances ranging from 2.39–2.55 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with four TiS6 octahedra, edges with two TiS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Li–S bond distances ranging from 2.39–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.59 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four LiS4 trigonal pyramids, edges with two LiS4 trigonal pyramids, and faces with two equivalent TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.51–2.53 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four LiS4 trigonal pyramids, edges with two LiS4 trigonal pyramids, and faces with two equivalent TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.51–2.53 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five Li1+ and two Ti3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms.
DOI: 10.17188/1289042
title: Materials Data on Li5AlO4 by Materials Project

description: Li5AlO4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn 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 distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges with four equivalent LiO4 trigonal pyramids. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges with four equivalent LiO4 trigonal pyramids. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi5Al octahedra. The corner-sharing octahedra tilt angles range from 61–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Al3+ atom.