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Title: Materials Data on CuWSe2 by Materials Project

Abstract

WCuSe2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one WCuSe2 sheet oriented in the (0, 0, 1) direction. W3+ is bonded to six Se2- atoms to form distorted WSe6 pentagonal pyramids that share corners with six equivalent CuCu3Se3 pentagonal pyramids, edges with six equivalent WSe6 pentagonal pyramids, and a faceface with one CuCu3Se3 pentagonal pyramid. There are three shorter (2.54 Å) and three longer (2.56 Å) W–Se bond lengths. Cu1+ is bonded to three equivalent Cu1+ and three equivalent Se2- atoms to form distorted CuCu3Se3 pentagonal pyramids that share corners with six equivalent WSe6 pentagonal pyramids, edges with six equivalent CuCu3Se3 pentagonal pyramids, and a faceface with one WSe6 pentagonal pyramid. All Cu–Cu bond lengths are 2.40 Å. All Cu–Se bond lengths are 3.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent W3+ and three equivalent Cu1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1225794
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; CuWSe2; Cu-Se-W
OSTI Identifier:
1708640
DOI:
https://doi.org/10.17188/1708640

Citation Formats

The Materials Project. Materials Data on CuWSe2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708640.
The Materials Project. Materials Data on CuWSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1708640
The Materials Project. 2019. "Materials Data on CuWSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1708640. https://www.osti.gov/servlets/purl/1708640. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1708640,
title = {Materials Data on CuWSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {WCuSe2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one WCuSe2 sheet oriented in the (0, 0, 1) direction. W3+ is bonded to six Se2- atoms to form distorted WSe6 pentagonal pyramids that share corners with six equivalent CuCu3Se3 pentagonal pyramids, edges with six equivalent WSe6 pentagonal pyramids, and a faceface with one CuCu3Se3 pentagonal pyramid. There are three shorter (2.54 Å) and three longer (2.56 Å) W–Se bond lengths. Cu1+ is bonded to three equivalent Cu1+ and three equivalent Se2- atoms to form distorted CuCu3Se3 pentagonal pyramids that share corners with six equivalent WSe6 pentagonal pyramids, edges with six equivalent CuCu3Se3 pentagonal pyramids, and a faceface with one WSe6 pentagonal pyramid. All Cu–Cu bond lengths are 2.40 Å. All Cu–Se bond lengths are 3.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent W3+ and three equivalent Cu1+ atoms.},
doi = {10.17188/1708640},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}