U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaCo2(CuO4)2 by Materials Project
Abstract
CaCo2(CuO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.45 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.69–1.79 Å. In the second Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.78–1.86 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-10489
- 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; CaCo2(CuO4)2; Ca-Co-Cu-O
- OSTI Identifier:
- 1317883
- DOI:
- https://doi.org/10.17188/1317883
Citation Formats
The Materials Project. Materials Data on CaCo2(CuO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317883.
The Materials Project. Materials Data on CaCo2(CuO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1317883
The Materials Project. 2020.
"Materials Data on CaCo2(CuO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1317883. https://www.osti.gov/servlets/purl/1317883. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1317883,
title = {Materials Data on CaCo2(CuO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCo2(CuO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.45 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.69–1.79 Å. In the second Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.78–1.86 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co4+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co4+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co4+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded to two equivalent Ca2+, one Co4+, and one Cu3+ atom to form distorted edge-sharing OCa2CoCu tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co4+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Cu3+ atoms.},
doi = {10.17188/1317883},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}