Materials Data on Li(NiO2)2 by Materials Project

Abstract

LiNi2O4 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. All Li–O bond lengths are 1.96 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.89 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ni+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ni+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 trigonal pyramids.