U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CuSe by Materials Project
Abstract
CuSe is Covellite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.32 Å. In the second Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent SeCu3Se tetrahedra and corners with seven equivalent CuSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.49 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cu2+ and one Se2- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with six equivalent SeCu3Se tetrahedra, and corners with three equivalent SeCu5 trigonal bipyramids. The Se–Se bond length is 2.43 Å. In the second Se2- site, Se2- is bonded to five Cu2+ atoms to form SeCu5 trigonal bipyramids that share corners with six equivalent SeCu3Se tetrahedra and corners with six equivalent SeCu5 trigonal bipyramids.
- Authors:
- Publication Date:
- Other Number(s):
- mp-488
- 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; CuSe; Cu-Se
- OSTI Identifier:
- 1208461
- DOI:
- https://doi.org/10.17188/1208461
Citation Formats
The Materials Project. Materials Data on CuSe by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1208461.
The Materials Project. Materials Data on CuSe by Materials Project. United States. doi:https://doi.org/10.17188/1208461
The Materials Project. 2020.
"Materials Data on CuSe by Materials Project". United States. doi:https://doi.org/10.17188/1208461. https://www.osti.gov/servlets/purl/1208461. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1208461,
title = {Materials Data on CuSe by Materials Project},
author = {The Materials Project},
abstractNote = {CuSe is Covellite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.32 Å. In the second Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent SeCu3Se tetrahedra and corners with seven equivalent CuSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.49 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cu2+ and one Se2- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with six equivalent SeCu3Se tetrahedra, and corners with three equivalent SeCu5 trigonal bipyramids. The Se–Se bond length is 2.43 Å. In the second Se2- site, Se2- is bonded to five Cu2+ atoms to form SeCu5 trigonal bipyramids that share corners with six equivalent SeCu3Se tetrahedra and corners with six equivalent SeCu5 trigonal bipyramids.},
doi = {10.17188/1208461},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}