Materials Data on CoO2 by Materials Project

Abstract

Lix0CoO2 is zeta iron carbide-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is four shorter (1.87 Å) and two longer (1.90 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 1.84–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms.