Materials Data on LiCo4O5 by Materials Project

Abstract

LiCo4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m 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, and edges with twelve equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and four longer (2.19 Å) Li–O bond lengths. Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five equivalent CoO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLi2Co4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of O–Co bond distances ranging from 2.05–2.18 Å.