Materials Data on AlNiO3 by Materials Project

Abstract

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.