Materials Data on Li(CoO2)2 by Materials Project

Abstract

Li(CoO2)2 is Spinel-like structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There is two shorter (1.79 Å) and two longer (1.86 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Co+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms.