cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299704
title: Materials Data on Tb2(WO4)3 by Materials Project

description: Tb2(WO4)3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.46 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with seven WO4 tetrahedra and an edgeedge with one TbO7 pentagonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.25–2.47 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent TbO7 pentagonal bipyramids. There is three shorter (1.81 Å) and one longer (1.85 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one TbO7 pentagonal bipyramid. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent TbO7 pentagonal bipyramids. All W–O bond lengths are 1.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom.
DOI: 10.17188/1299705
title: Materials Data on Li3V(BO3)2 by Materials Project

description: Li3V(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 1.97–2.31 Å. In the second Li1+ site, Li1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.48 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.68 Å. V3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.03–2.38 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 1.36–1.40 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 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two equivalent V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one V3+, and one B3+ atom to form distorted edge-sharing OLi3VB trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one V3+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one V3+, and one B3+ atom to form distorted edge-sharing OLi2VB tetrahedra.
DOI: 10.17188/1299706
title: Materials Data on Li3V(BO2)5 by Materials Project

description: Li3V(BO2)5 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.79 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 2.05–2.33 Å. In the third 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 1.91–2.52 Å. V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share an edgeedge with one VO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.08–2.34 Å. There are five 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 1.32–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one VO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. 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 1.35–1.40 Å. In the fifth 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 1.33–1.43 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent V2+, and one B3+ atom to form distorted edge-sharing OLiV2B tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms.
DOI: 10.17188/1299707
title: Materials Data on Li3V(BO3)2 by Materials Project

description: Li3V(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 2.05–2.48 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share edges with two equivalent VO7 pentagonal bipyramids, an edgeedge with one LiO6 pentagonal pyramid, and a faceface with one VO7 pentagonal bipyramid. There are a spread of Li–O bond distances ranging from 2.00–2.34 Å. In the third Li1+ site, 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 1.91–2.22 Å. V3+ is bonded to seven O2- atoms to form VO7 pentagonal bipyramids that share corners with two equivalent VO7 pentagonal bipyramids, edges with two equivalent LiO6 pentagonal pyramids, and a faceface with one LiO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.99–2.24 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 (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one V3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one B3+ atom.
DOI: 10.17188/1299708
title: Materials Data on Li2VBO4 by Materials Project

description: Li2VBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.01 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to two equivalent Li1+, one V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one B3+ atom.
DOI: 10.17188/1299709
title: Materials Data on TbNiO3 by Materials Project

description: TbNiO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Tb4+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.26 Å) and six longer (2.66 Å) Tb–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Ni–O bond lengths are 1.95 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Tb4+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1299710
title: Materials Data on Li2VSiCO7 by Materials Project

description: Li2VSiCO7 crystallizes in the monoclinic P2_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 four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.15 Å. In the second 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 1.96–2.50 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.13 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one C4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one V4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom.
DOI: 10.5281/zenodo.4481569
title: Simulation data for MMS June 17 2017 event

description: The data from a VPIC simulation modeling the MMS observation event on June 17 2017 of magnetotail magnetic reconnection.
DOI: 10.5281/zenodo.4481568
title: Simulation data for MMS June 17 2017 event

description: The data from a VPIC simulation modeling the MMS observation event on June 17 2017 of magnetotail magnetic reconnection.
DOI: 10.17188/1299711
title: Materials Data on LiVSiCO7 by Materials Project

description: LiVSiCO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.15 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.78–2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–41°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one V5+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Si4+ atom.
DOI: 10.17188/1299712
title: Materials Data on Li3Cu4NiO8 (SG:12) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1299713
title: Materials Data on Tb2(WO4)3 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1299714
title: Materials Data on Eu2NiO4 by Materials Project

description: Eu2NiO4 is (La,Ba)CuO4 structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.30–2.76 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.90 Å) and two longer (2.11 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Eu3+ and one Ni2+ atom to form distorted OEu5Ni octahedra that share corners with seventeen OEu5Ni octahedra, edges with eight equivalent OEu5Ni octahedra, and faces with four equivalent OEu4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. In the second O2- site, O2- is bonded to four equivalent Eu3+ and two equivalent Ni2+ atoms to form distorted OEu4Ni2 octahedra that share corners with fourteen OEu5Ni octahedra, edges with two equivalent OEu4Ni2 octahedra, and faces with eight OEu5Ni octahedra. The corner-sharing octahedra tilt angles range from 1–53°.
DOI: 10.17188/1299715
title: Materials Data on LiCr2(SO4)3 by Materials Project

description: LiCr2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.33 Å. Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.09 Å) Cr–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.50+ and one S6+ atom.
DOI: 10.17188/1299716
title: Materials Data on Li3V3(BO5)2 by Materials Project

description: Li3V3(BO5)2 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 LiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. There are two inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of V–O bond distances ranging from 1.98–2.08 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–61°. There are a spread of V–O bond distances ranging from 1.80–2.14 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent V+3.67+ atoms to form distorted OLi2V2 tetrahedra that share corners with three equivalent OLiV4 square pyramids, corners with three equivalent OLi2V2 tetrahedra, and an edgeedge with one OLiV4 square pyramid. In the second O2- site, O2- is bonded to one Li1+ and four V+3.67+ atoms to form OLiV4 square pyramids that share corners with two equivalent OLiV4 square pyramids, corners with three equivalent OLi2V2 tetrahedra, edges with three equivalent OLiV4 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom.
DOI: 10.17188/1299717
title: Materials Data on Li4Cr3CoO8 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1299718
title: Materials Data on Na6Fe2B4SO16 by Materials Project

description: Na6Fe2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. Fe is bonded in an octahedral geometry to six equivalent O atoms. All Fe–O bond lengths are 2.02 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. S is bonded in a tetrahedral geometry to four equivalent O atoms. All S–O bond lengths are 1.50 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one S atom to form distorted edge-sharing ONa3S trigonal pyramids. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Fe, and one B atom.
DOI: 10.17188/1299719
title: Materials Data on Li2AlNiO4 by Materials Project

description: Li2NiAlO4 is Stannite-like structured and 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 to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent NiO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent NiO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.87 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent NiO4 tetrahedra and corners with eight LiO4 tetrahedra. There is one shorter (1.78 Å) and three longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form corner-sharing OLi2AlNi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form corner-sharing OLi2AlNi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form corner-sharing OLi2AlNi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form corner-sharing OLi2AlNi tetrahedra.