U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3Cu3As2 by Materials Project
Abstract
K3Cu3As2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form KAs4 trigonal pyramids that share corners with three equivalent KAs6 cuboctahedra, corners with six equivalent KAs4 trigonal pyramids, edges with three equivalent KAs4 trigonal pyramids, and faces with three equivalent KAs6 cuboctahedra. All K–As bond lengths are 3.36 Å. In the second K1+ site, K1+ is bonded to six equivalent As3- atoms to form distorted KAs6 cuboctahedra that share corners with six equivalent KAs4 trigonal pyramids, edges with six equivalent KAs6 cuboctahedra, and faces with six equivalent KAs4 trigonal pyramids. All K–As bond lengths are 3.79 Å. Cu1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cu–As bond lengths are 2.37 Å. As3- is bonded in a 10-coordinate geometry to seven K1+ and three equivalent Cu1+ atoms.
- Publication Date:
- Other Number(s):
- mp-14205
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Cu-K; K3Cu3As2; crystal structure
- OSTI Identifier:
- 1190203
- DOI:
- https://doi.org/10.17188/1190203
Citation Formats
Materials Data on K3Cu3As2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1190203.
Materials Data on K3Cu3As2 by Materials Project. United States. doi:https://doi.org/10.17188/1190203
2020.
"Materials Data on K3Cu3As2 by Materials Project". United States. doi:https://doi.org/10.17188/1190203. https://www.osti.gov/servlets/purl/1190203. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1190203,
title = {Materials Data on K3Cu3As2 by Materials Project},
abstractNote = {K3Cu3As2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form KAs4 trigonal pyramids that share corners with three equivalent KAs6 cuboctahedra, corners with six equivalent KAs4 trigonal pyramids, edges with three equivalent KAs4 trigonal pyramids, and faces with three equivalent KAs6 cuboctahedra. All K–As bond lengths are 3.36 Å. In the second K1+ site, K1+ is bonded to six equivalent As3- atoms to form distorted KAs6 cuboctahedra that share corners with six equivalent KAs4 trigonal pyramids, edges with six equivalent KAs6 cuboctahedra, and faces with six equivalent KAs4 trigonal pyramids. All K–As bond lengths are 3.79 Å. Cu1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cu–As bond lengths are 2.37 Å. As3- is bonded in a 10-coordinate geometry to seven K1+ and three equivalent Cu1+ atoms.},
doi = {10.17188/1190203},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}