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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↗