U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2CoO3 by Materials Project
Abstract
Ca2CoO3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca2CoO3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with five CaO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with five CaO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Co–O bond distances ranging from 2.21–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1182074
- 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; Ca2CoO3; Ca-Co-O
- OSTI Identifier:
- 1736453
- DOI:
- https://doi.org/10.17188/1736453
Citation Formats
The Materials Project. Materials Data on Ca2CoO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1736453.
The Materials Project. Materials Data on Ca2CoO3 by Materials Project. United States. doi:https://doi.org/10.17188/1736453
The Materials Project. 2020.
"Materials Data on Ca2CoO3 by Materials Project". United States. doi:https://doi.org/10.17188/1736453. https://www.osti.gov/servlets/purl/1736453. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1736453,
title = {Materials Data on Ca2CoO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2CoO3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca2CoO3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with five CaO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with five CaO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Co–O bond distances ranging from 2.21–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Co2+ atom to form OCa4Co square pyramids that share corners with five OCa4Co square pyramids, edges with four equivalent OCa2Co4 octahedra, and edges with four equivalent OCa4Co square pyramids. In the second O2- site, O2- is bonded to two Ca2+ and four equivalent Co2+ atoms to form OCa2Co4 octahedra that share corners with four equivalent OCa2Co4 octahedra, edges with four equivalent OCa2Co4 octahedra, and edges with eight OCa4Co square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and one Co2+ atom to form OCa4Co square pyramids that share corners with five OCa4Co square pyramids, edges with four equivalent OCa2Co4 octahedra, and edges with four equivalent OCa4Co square pyramids.},
doi = {10.17188/1736453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}