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

Abstract

Li(CoO2)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with nine CoO6 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 2.16–2.31 Å. There are six inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.89–1.93more » Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of Co–O bond distances ranging from 1.89–2.04 Å. In the fourth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Co–O bond distances ranging from 1.92–2.03 Å. In the fifth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the sixth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form a mixture of edge and corner-sharing OLiCo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-997539
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; Li(CoO2)3; Co-Li-O
OSTI Identifier:
1317234
DOI:
https://doi.org/10.17188/1317234

Citation Formats

The Materials Project. Materials Data on Li(CoO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317234.
The Materials Project. Materials Data on Li(CoO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1317234
The Materials Project. 2020. "Materials Data on Li(CoO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1317234. https://www.osti.gov/servlets/purl/1317234. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1317234,
title = {Materials Data on Li(CoO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li(CoO2)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with nine CoO6 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 2.16–2.31 Å. There are six inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of Co–O bond distances ranging from 1.89–2.04 Å. In the fourth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Co–O bond distances ranging from 1.92–2.03 Å. In the fifth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the sixth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form a mixture of edge and corner-sharing OLiCo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms.},
doi = {10.17188/1317234},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}