Materials Data on LiCuO2 by Materials Project

Abstract

LiCuO2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with eight equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent CuO6 octahedra, and faces with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are two shorter (2.15 Å) and four longer (2.22 Å) Li–O bond lengths. Cu3+ is bonded to six equivalent O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are four shorter (1.87 Å) and two longer (2.46 Å) Cu–O bond lengths. O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Cu3+ atoms.