Title: Materials Data on Li2(CoO2)3 by Materials Project

Abstract

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 2.13–2.18more » 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.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-705847

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Li2(CoO2)3; Co-Li-O

OSTI Identifier:

1286081

DOI:

https://doi.org/10.17188/1286081