Materials Data on Li(CoO2)2 by Materials Project
Li(CoO2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Li–O bond distances ranging from 2.08–2.19 Å. There are three 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 equivalent CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Co–O bond distances ranging from 1.83–2.12 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.85 Å) and four longer (1.92 Å) Co–O bond length. In the third 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 two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are two shorter (1.97 Å) and four longer (2.03 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Co+3.50+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with two equivalent OLi2Co3 square pyramids, corners with five equivalent OLiCo3 trigonal pyramids, an edgeedge with one OLi2Co3 square pyramid, edges with four equivalent OLi2Co3 trigonal bipyramids, and edges with three equivalent OLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Co+3.50+ atoms to form OLiCo3 trigonal pyramids that share corners with two equivalent OLi2Co3 square pyramids, corners with five equivalent OLi2Co3 trigonal bipyramids, corners with two equivalent OLiCo3 trigonal pyramids, edges with three equivalent 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 OLi2Co3 square pyramids that share corners with three equivalent OLi2Co3 square pyramids, corners with two equivalent OLi2Co3 trigonal bipyramids, corners with two equivalent OLiCo3 trigonal pyramids, edges with three equivalent OLi2Co3 square pyramids, and an edgeedge with one OLi2Co3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1715927
- Report Number(s):
- mp-1222978
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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