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Title: Materials Data on Li(CoO2)2 by Materials Project

Abstract

Li(CoO2)2 is Spinel-like structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. There are two 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 CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There is two shorter (1.79 Å) and two longer (1.86 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Co+3.50+ atoms. In the second O2- site,more » O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-774239
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li(CoO2)2; Co-Li-O
OSTI Identifier:
1302430
DOI:
10.17188/1302430

Citation Formats

The Materials Project. Materials Data on Li(CoO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302430.
The Materials Project. Materials Data on Li(CoO2)2 by Materials Project. United States. doi:10.17188/1302430.
The Materials Project. 2020. "Materials Data on Li(CoO2)2 by Materials Project". United States. doi:10.17188/1302430. https://www.osti.gov/servlets/purl/1302430. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302430,
title = {Materials Data on Li(CoO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li(CoO2)2 is Spinel-like structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. There are two 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 CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There is two shorter (1.79 Å) and two longer (1.86 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Co+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms.},
doi = {10.17188/1302430},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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