Materials Data on AlNiO3 by Materials Project

Abstract

NiAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.82–1.90 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.98–2.45 Å. In the second Al3+ site, Al3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.97–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ni3+ and one Al3+ atom. In the second O2- site, O2- is bonded to three equivalent Ni3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OAlNi3 tetrahedra. In the third O2- site, O2- is bonded to one Ni3+ and three Al3+ atoms to form OAl3Ni tetrahedra that share corners with ten OAl3Ni tetrahedra and edges with four OAlNi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ni3+ and three Al3+ atoms to form OAl3Ni tetrahedra that share corners with twelve OAlNi3 tetrahedra and edges with three equivalent OAl3Ni tetrahedra.