Materials Data on AlNiO3 by Materials Project

Abstract

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.