U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaCuO2 by Materials Project
Abstract
CaCuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.72 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Cu2+ atoms.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-554775
- 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; CaCuO2; Ca-Cu-O
- OSTI Identifier:
- 1268095
- DOI:
- https://doi.org/10.17188/1268095
Citation Formats
The Materials Project. Materials Data on CaCuO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268095.
The Materials Project. Materials Data on CaCuO2 by Materials Project. United States. doi:https://doi.org/10.17188/1268095
The Materials Project. 2020.
"Materials Data on CaCuO2 by Materials Project". United States. doi:https://doi.org/10.17188/1268095. https://www.osti.gov/servlets/purl/1268095. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1268095,
title = {Materials Data on CaCuO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.72 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Cu2+ atoms. In the third O2- site, O2- is bonded to four Ca2+ and two Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Cu2+ atoms.},
doi = {10.17188/1268095},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}