Materials Data on Li2NiO2 by Materials Project

Abstract

Li2NiO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with six equivalent NiO6 octahedra, corners with six equivalent LiO4 tetrahedra, edges with three equivalent NiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–57°. There is three shorter (1.91 Å) and one longer (2.07 Å) Li–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Ni–O bond lengths are 2.16 Å. O2- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three equivalent Ni2+ atoms.