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DOE OSTI2020

Materials Data on Al2NiO4 by Materials Project

NiAl2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent AlO6 octahedra. There are four shorter (2.04 Å) and two longer (2.07 Å) Ni–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent NiO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is two shorter (1.80 Å) and two longer (1.83 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent NiO6 octahedra. There is two shorter (1.90 Å) and four longer (1.97 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ni2+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al2NiO4 by Materials Project

NiAl2O4 is Spinel structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ni–O bond distances ranging from 1.96–1.98 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.97 Å) and two longer (1.98 Å) Ni–O bond length. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NiO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NiO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NiO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NiO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.93–1.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni tetrahedra. In the second O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids. In the third O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni tetrahedra. In the seventh O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids. In the eighth O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlNiO3 by Materials Project

NiAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.83 Å. Al3+ is bonded to twelve equivalent O2- atoms to form AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Al–O bond lengths are 2.59 Å. O2- is bonded in a linear geometry to two equivalent Ni3+ and four equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlNiO3 by Materials Project

NiAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent NiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.80 Å) and two longer (1.90 Å) Ni–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent NiO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to one Ni3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3Ni tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlNiO3 by Materials Project

NiAlO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with four equivalent AlO6 pentagonal pyramids, and edges with four equivalent AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–O bond distances ranging from 1.86–2.20 Å. Al3+ is bonded to six O2- atoms to form distorted AlO6 pentagonal pyramids that share corners with four equivalent NiO6 octahedra, corners with two equivalent AlO6 pentagonal pyramids, edges with four equivalent NiO6 octahedra, and edges with two equivalent AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–77°. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ni3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al(NiO2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al5(NiO4)3 by Materials Project

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

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al(NiO2)3 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al2NiO4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlNiO3 by Materials Project

NiAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni3+ is bonded to twelve equivalent O2- atoms to form NiO12 cuboctahedra that share corners with twelve equivalent NiO12 cuboctahedra, faces with six equivalent NiO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Ni–O bond lengths are 2.59 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent NiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.83 Å. O2- is bonded in a linear geometry to four equivalent Ni3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗