U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu2As by Materials Project
Abstract
Cu2As crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four equivalent As3- atoms to form distorted CuAs4 tetrahedra that share corners with twelve equivalent CuAs5 square pyramids, corners with four equivalent CuAs4 tetrahedra, edges with four equivalent CuAs5 square pyramids, and edges with four equivalent CuAs4 tetrahedra. All Cu–As bond lengths are 2.56 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to five equivalent As3- atoms to form CuAs5 square pyramids that share corners with four equivalent CuAs5 square pyramids, corners with twelve equivalent CuAs4 tetrahedra, edges with eight equivalent CuAs5 square pyramids, and edges with four equivalent CuAs4 tetrahedra. There are one shorter (2.44 Å) and four longer (2.69 Å) Cu–As bond lengths. As3- is bonded in a 9-coordinate geometry to nine Cu+1.50+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-7474
- 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; Cu2As; As-Cu
- OSTI Identifier:
- 1288477
- DOI:
- https://doi.org/10.17188/1288477
Citation Formats
The Materials Project. Materials Data on Cu2As by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288477.
The Materials Project. Materials Data on Cu2As by Materials Project. United States. doi:https://doi.org/10.17188/1288477
The Materials Project. 2020.
"Materials Data on Cu2As by Materials Project". United States. doi:https://doi.org/10.17188/1288477. https://www.osti.gov/servlets/purl/1288477. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1288477,
title = {Materials Data on Cu2As by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2As crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four equivalent As3- atoms to form distorted CuAs4 tetrahedra that share corners with twelve equivalent CuAs5 square pyramids, corners with four equivalent CuAs4 tetrahedra, edges with four equivalent CuAs5 square pyramids, and edges with four equivalent CuAs4 tetrahedra. All Cu–As bond lengths are 2.56 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to five equivalent As3- atoms to form CuAs5 square pyramids that share corners with four equivalent CuAs5 square pyramids, corners with twelve equivalent CuAs4 tetrahedra, edges with eight equivalent CuAs5 square pyramids, and edges with four equivalent CuAs4 tetrahedra. There are one shorter (2.44 Å) and four longer (2.69 Å) Cu–As bond lengths. As3- is bonded in a 9-coordinate geometry to nine Cu+1.50+ atoms.},
doi = {10.17188/1288477},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}