U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(CoO2)4 by Materials Project
Abstract
Ca(CoO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.39 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 edge-sharing CoO6 octahedra. There is two shorter (1.87 Å) and four longer (1.90 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Co+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co+3.50+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-11660
- 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; Ca(CoO2)4; Ca-Co-O
- OSTI Identifier:
- 1318294
- DOI:
- https://doi.org/10.17188/1318294
Citation Formats
The Materials Project. Materials Data on Ca(CoO2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318294.
The Materials Project. Materials Data on Ca(CoO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1318294
The Materials Project. 2020.
"Materials Data on Ca(CoO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1318294. https://www.osti.gov/servlets/purl/1318294. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1318294,
title = {Materials Data on Ca(CoO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(CoO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.39 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 edge-sharing CoO6 octahedra. There is two shorter (1.87 Å) and four longer (1.90 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Co+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co+3.50+ atoms.},
doi = {10.17188/1318294},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}