DOE OSTI2020
Li2(CoO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–51°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–53°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–50°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. There are six inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with nine LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Co–O bond distances ranging from 1.92–1.94 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with nine LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six CoO6 octahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids.