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Title: Materials Data on Cu3As by Materials Project

Abstract

Cu3As crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six equivalent As3- atoms to form distorted face-sharing CuAs6 octahedra. All Cu–As bond lengths are 2.85 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.55 Å. In the third Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to one Cu1+ and four equivalent As3- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–As bond distances ranging from 2.42–2.96 Å. As3- is bonded in a 12-coordinate geometry to twelve Cu1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-7634
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; Cu3As; As-Cu
OSTI Identifier:
1293482
DOI:
https://doi.org/10.17188/1293482

Citation Formats

The Materials Project. Materials Data on Cu3As by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293482.
The Materials Project. Materials Data on Cu3As by Materials Project. United States. doi:https://doi.org/10.17188/1293482
The Materials Project. 2020. "Materials Data on Cu3As by Materials Project". United States. doi:https://doi.org/10.17188/1293482. https://www.osti.gov/servlets/purl/1293482. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1293482,
title = {Materials Data on Cu3As by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3As crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six equivalent As3- atoms to form distorted face-sharing CuAs6 octahedra. All Cu–As bond lengths are 2.85 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.55 Å. In the third Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to one Cu1+ and four equivalent As3- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–As bond distances ranging from 2.42–2.96 Å. As3- is bonded in a 12-coordinate geometry to twelve Cu1+ atoms.},
doi = {10.17188/1293482},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}