Materials Data on Ca(CuO2)2 by Materials Project
Abstract
Ca(CuO2)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted face-sharing CaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.42–2.57 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Cu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Cu3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-11797
- 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(CuO2)2; Ca-Cu-O
- OSTI Identifier:
- 1318328
- DOI:
- https://doi.org/10.17188/1318328
Citation Formats
The Materials Project. Materials Data on Ca(CuO2)2 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1318328.
The Materials Project. Materials Data on Ca(CuO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1318328
The Materials Project. 2014.
"Materials Data on Ca(CuO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1318328. https://www.osti.gov/servlets/purl/1318328. Pub date:Tue Sep 30 00:00:00 EDT 2014
@article{osti_1318328,
title = {Materials Data on Ca(CuO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(CuO2)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted face-sharing CaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.42–2.57 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Cu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Cu3+ atoms.},
doi = {10.17188/1318328},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Sep 30 00:00:00 EDT 2014},
month = {Tue Sep 30 00:00:00 EDT 2014}
}