Materials Data on LiCu3O4 by Materials Project

Abstract

LiCu3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with four equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.40 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.63 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Cu+2.33+ atoms.