U.S. Department of EnergyOffice of Scientific and Technical Information
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°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-18792
- 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; 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 = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}