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Title: Materials Data on CoO2 by Materials Project

Abstract

Lix0CoO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the third Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Co–O bond distances ranging from 1.74–1.91 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–1.91 Å. In the fifth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tiltmore » angles range from 55–59°. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the sixth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 1.74–1.90 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the eighth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Co–O bond distances ranging from 1.75–1.90 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the tenth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Co–O bond distances ranging from 1.75–1.91 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the twelfth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Co–O bond distances ranging from 1.83–1.94 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Co4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Co4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Co4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms.« less

Publication Date:
Other Number(s):
mvc-5466
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; CoO2; Co-O
OSTI Identifier:
1321387
DOI:
https://doi.org/10.17188/1321387

Citation Formats

The Materials Project. Materials Data on CoO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321387.
The Materials Project. Materials Data on CoO2 by Materials Project. United States. doi:https://doi.org/10.17188/1321387
The Materials Project. 2020. "Materials Data on CoO2 by Materials Project". United States. doi:https://doi.org/10.17188/1321387. https://www.osti.gov/servlets/purl/1321387. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1321387,
title = {Materials Data on CoO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Lix0CoO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the third Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Co–O bond distances ranging from 1.74–1.91 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–1.91 Å. In the fifth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the sixth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 1.74–1.90 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the eighth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Co–O bond distances ranging from 1.75–1.90 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the tenth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Co–O bond distances ranging from 1.75–1.91 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the twelfth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Co–O bond distances ranging from 1.83–1.94 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Co4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Co4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Co4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms.},
doi = {10.17188/1321387},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}