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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
Ni2AlO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.88 Å) Ni–O bond length. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.88 Å) Ni–O bond length. Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. All Al–O bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.50+ and one Al3+ atom.
Li2Al(NiO2)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 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 AlO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are four shorter (2.09 Å) and two longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. There are three inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent AlO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (2.03 Å) and two longer (2.11 Å) Ni–O bond lengths. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent AlO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are two shorter (2.04 Å) and four longer (2.06 Å) Ni–O bond lengths. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, three Ni+2.33+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the second O2- site, O2- is bonded to two Li1+, three Ni+2.33+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to two Li1+, three Ni+2.33+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°.