U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K5As2Au by Materials Project
Abstract
K5AuAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form KAs4 tetrahedra that share corners with six equivalent KAs4 tetrahedra, corners with four equivalent AuK3As2 trigonal bipyramids, and edges with three equivalent KAs4 tetrahedra. There are one shorter (3.32 Å) and three longer (3.63 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.38 Å. In the third K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent Au1+ atoms. All K–Au bond lengths are 3.35 Å. Au1+ is bonded to three equivalent K1+ and two equivalent As3- atoms to form AuK3As2 trigonal bipyramids that share corners with eight equivalent KAs4 tetrahedra and corners with six equivalent AuK3As2 trigonal bipyramids. Both Au–As bond lengths are 2.52 Å. As3- is bonded in a distorted body-centered cubic geometry to seven K1+ and one Au1+ atom.
- Publication Date:
- Other Number(s):
- mp-8683
- 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-Au-K; K5As2Au; crystal structure
- OSTI Identifier:
- 1312391
- DOI:
- https://doi.org/10.17188/1312391
Citation Formats
Materials Data on K5As2Au by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312391.
Materials Data on K5As2Au by Materials Project. United States. doi:https://doi.org/10.17188/1312391
2020.
"Materials Data on K5As2Au by Materials Project". United States. doi:https://doi.org/10.17188/1312391. https://www.osti.gov/servlets/purl/1312391. Pub date:Fri Jul 17 04:00:00 UTC 2020
@article{osti_1312391,
title = {Materials Data on K5As2Au by Materials Project},
abstractNote = {K5AuAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form KAs4 tetrahedra that share corners with six equivalent KAs4 tetrahedra, corners with four equivalent AuK3As2 trigonal bipyramids, and edges with three equivalent KAs4 tetrahedra. There are one shorter (3.32 Å) and three longer (3.63 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.38 Å. In the third K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent Au1+ atoms. All K–Au bond lengths are 3.35 Å. Au1+ is bonded to three equivalent K1+ and two equivalent As3- atoms to form AuK3As2 trigonal bipyramids that share corners with eight equivalent KAs4 tetrahedra and corners with six equivalent AuK3As2 trigonal bipyramids. Both Au–As bond lengths are 2.52 Å. As3- is bonded in a distorted body-centered cubic geometry to seven K1+ and one Au1+ atom.},
doi = {10.17188/1312391},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}