Materials Data on LiNiO2 by Materials Project

Abstract

LiNiO2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.01 Å. Ni3+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.25 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 OLi3Ni3 octahedra that share corners with six equivalent OLiNi3 tetrahedra, edges with six equivalent OLi3Ni3 octahedra, and edges with three equivalent OLiNi3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ni3+ atoms to form distorted OLiNi3 tetrahedra that share corners with six equivalent OLi3Ni3 octahedra, corners with six equivalent OLiNi3 tetrahedra, and edges with three equivalent OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–60°.