Materials Data on LiCo2O3 by Materials Project

Abstract

LiCo2O3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.08 Å) and four longer (2.16 Å) Li–O bond lengths. Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with five equivalent LiO6 octahedra, and edges with seven equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Co–O bond distances ranging from 2.02–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Co+2.50+ atoms to form a mixture of edge and corner-sharing OLi2Co4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Co+2.50+ atoms to form a mixture of edge and corner-sharing OLi2Co4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.