DOE OSTI2020
Lix0CoO2 crystallizes in the monoclinic Cm 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 corners with three CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the third Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Co–O bond distances ranging from 1.74–1.91 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–1.91 Å. In the fifth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the sixth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 1.74–1.90 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the eighth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Co–O bond distances ranging from 1.75–1.90 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the tenth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Co–O bond distances ranging from 1.75–1.91 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. 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 53–60°. There are a spread of Co–O bond distances ranging from 1.83–1.94 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 equivalent 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 distorted trigonal pyramidal geometry to four Co4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Co4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Co4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms.