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Title: Materials Data on Ca3(CoO3)2 by Materials Project

Abstract

Ca3Co2O6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form face-sharing CoO6 octahedra. All Co–O bond lengths are 1.93 Å. In the second Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Ca2+ and two Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

Publication Date:
Other Number(s):
mp-18792
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; Ca3(CoO3)2; Ca-Co-O
OSTI Identifier:
1193493
DOI:
https://doi.org/10.17188/1193493

Citation Formats

The Materials Project. Materials Data on Ca3(CoO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193493.
The Materials Project. Materials Data on Ca3(CoO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1193493
The Materials Project. 2020. "Materials Data on Ca3(CoO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1193493. https://www.osti.gov/servlets/purl/1193493. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1193493,
title = {Materials Data on Ca3(CoO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Co2O6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form face-sharing CoO6 octahedra. All Co–O bond lengths are 1.93 Å. In the second Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Ca2+ and two Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.},
doi = {10.17188/1193493},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}