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Title: 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}
}