Materials Data on LiCoCuO4 by Materials Project

Abstract

LiCoCuO4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.09 Å) and two longer (2.38 Å) Li–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There is two shorter (1.90 Å) and four longer (1.92 Å) Co–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There is four shorter (1.89 Å) and two longer (2.08 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Co4+, and one Cu3+ atom to form a mixture of edge and corner-sharing OLi2Co2Cu square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co4+, and two equivalent Cu3+ atoms.