Materials Data on CoO2 by Materials Project

Abstract

Lix0CoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.99 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.99 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.99 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with five CoO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Co–O bond length. In the twelfth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Co–O bond distances ranging from 1.86–1.89 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Co4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms.