Materials Data on Li2(CoO2)3 by Materials Project

Abstract

Li2(CoO2)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.03 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are two shorter (1.95 Å) and four longer (2.08 Å) Co–O bond lengths. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 square pyramids.