Materials Data on Li(CoO2)2 by Materials Project

Abstract

Li(CoO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve CoO6 octahedra, edges with two equivalent LiO6 octahedra, and faces with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Li–O bond distances ranging from 2.01–2.36 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 LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Co–O bond distances ranging from 1.85–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.50+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with four equivalent OLi2Co3 trigonal bipyramids, corners with two equivalent OLiCo3 trigonal pyramids, edges with four OLi2Co3 trigonal bipyramids, and edges with two equivalent OLiCo3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.50+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with four equivalent OLi2Co3 trigonal bipyramids, corners with three equivalent OLiCo3 trigonal pyramids, edges with four OLi2Co3 trigonal bipyramids, and edges with two equivalent OLiCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form OLiCo3 trigonal pyramids that share corners with five OLi2Co3 trigonal bipyramids, edges with four OLi2Co3 trigonal bipyramids, and an edgeedge with one OLiCo3 trigonal pyramid.