U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu3O4 by Materials Project
Abstract
Cu3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.02 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+2.67+ atoms to form a mixture of distorted edge and corner-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1178476
- 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; Cu3O4; Cu-O
- OSTI Identifier:
- 1729971
- DOI:
- https://doi.org/10.17188/1729971
Citation Formats
The Materials Project. Materials Data on Cu3O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1729971.
The Materials Project. Materials Data on Cu3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1729971
The Materials Project. 2020.
"Materials Data on Cu3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1729971. https://www.osti.gov/servlets/purl/1729971. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1729971,
title = {Materials Data on Cu3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.02 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+2.67+ atoms to form a mixture of distorted edge and corner-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms.},
doi = {10.17188/1729971},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}