Materials Data on LiNiO3 by Materials Project

Abstract

LiNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent O atoms to form LiO12 cuboctahedra that share corners with twelve equivalent LiO12 cuboctahedra, faces with six equivalent LiO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Li–O bond lengths are 2.67 Å. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.89 Å. O is bonded in a linear geometry to four equivalent Li and two equivalent Ni atoms.