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Title: Materials Data on CuSe2 by Materials Project

Abstract

CuSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent Se+1.50- atoms to form CuSe6 octahedra that share corners with twelve equivalent CuSe6 octahedra and corners with six equivalent SeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Cu–Se bond lengths are 2.58 Å. Se+1.50- is bonded to three equivalent Cu3+ and one Se+1.50- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe6 octahedra and corners with fifteen equivalent SeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 77°. The Se–Se bond length is 2.38 Å.

Publication Date:
Other Number(s):
mp-2280
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CuSe2; Cu-Se
OSTI Identifier:
1198989
DOI:
10.17188/1198989

Citation Formats

The Materials Project. Materials Data on CuSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1198989.
The Materials Project. Materials Data on CuSe2 by Materials Project. United States. doi:10.17188/1198989.
The Materials Project. 2020. "Materials Data on CuSe2 by Materials Project". United States. doi:10.17188/1198989. https://www.osti.gov/servlets/purl/1198989. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1198989,
title = {Materials Data on CuSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent Se+1.50- atoms to form CuSe6 octahedra that share corners with twelve equivalent CuSe6 octahedra and corners with six equivalent SeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Cu–Se bond lengths are 2.58 Å. Se+1.50- is bonded to three equivalent Cu3+ and one Se+1.50- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe6 octahedra and corners with fifteen equivalent SeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 77°. The Se–Se bond length is 2.38 Å.},
doi = {10.17188/1198989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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