Materials Data on LiCo3O4 by Materials Project

Abstract

LiCo3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with twelve CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.31 Å) Li–O bond lengths. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.10 Å) and two longer (2.16 Å) Co–O bond lengths. In the second Co+2.33+ site, Co+2.33+ 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 four equivalent LiO6 octahedra, and edges with eight equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.09 Å) Co–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four Co+2.33+ atoms to form OLi2Co4 octahedra that share corners with six OLi2Co4 octahedra and edges with twelve OLiCo5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Co+2.33+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OLi2Co4 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Co+2.33+ atoms to form a mixture of edge and corner-sharing OLi2Co4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Co bond lengths are 2.16 Å. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and four Co+2.33+ atoms to form OLi2Co4 octahedra that share corners with six OLi2Co4 octahedra and edges with twelve OLiCo5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.09 Å. There are two shorter (2.09 Å) and two longer (2.16 Å) O–Co bond lengths. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and four Co+2.33+ atoms to form OLi2Co4 octahedra that share corners with six OLi2Co4 octahedra and edges with twelve OLiCo5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.09 Å. Both O–Co bond lengths are 2.09 Å.