Materials Data on LiCo3CuO8 by Materials Project

Abstract

LiCo3CuO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/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 CuO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are two shorter (2.16 Å) and four longer (2.23 Å) Li–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There is four shorter (1.91 Å) and two longer (1.94 Å) Co–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.91 Å) and four longer (1.95 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co4+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms.