Materials Data on LiNiO2 by Materials Project

Abstract

LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with six equivalent NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of Ni–O bond distances ranging from 1.91–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form edge-sharing OLi3Ni3 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Ni3+ atoms.