Materials Data on K3Al2As3 by Materials Project
Abstract
K3Al2As3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.33–3.52 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.41–3.52 Å. In the third K1+ site, K1+ is bonded to five As3- atoms to form KAs5 trigonal bipyramids that share corners with eight equivalent AlAs4 tetrahedra, corners with two equivalent KAs5 trigonal bipyramids, edges with two equivalent AlAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.35–3.45 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with two equivalent AlAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with three equivalent AlAs4 tetrahedra, and an edgeedge with one KAs5 trigonal bipyramid. There are a spread of Al–As bond distances ranging from 2.47–2.60 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-28347
- 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; K3Al2As3; Al-As-K
- OSTI Identifier:
- 1202467
- DOI:
- https://doi.org/10.17188/1202467
Citation Formats
The Materials Project. Materials Data on K3Al2As3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202467.
The Materials Project. Materials Data on K3Al2As3 by Materials Project. United States. doi:https://doi.org/10.17188/1202467
The Materials Project. 2020.
"Materials Data on K3Al2As3 by Materials Project". United States. doi:https://doi.org/10.17188/1202467. https://www.osti.gov/servlets/purl/1202467. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1202467,
title = {Materials Data on K3Al2As3 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Al2As3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.33–3.52 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.41–3.52 Å. In the third K1+ site, K1+ is bonded to five As3- atoms to form KAs5 trigonal bipyramids that share corners with eight equivalent AlAs4 tetrahedra, corners with two equivalent KAs5 trigonal bipyramids, edges with two equivalent AlAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.35–3.45 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with two equivalent AlAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with three equivalent AlAs4 tetrahedra, and an edgeedge with one KAs5 trigonal bipyramid. There are a spread of Al–As bond distances ranging from 2.47–2.60 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four K1+ and four equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Al3+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Al3+ atoms.},
doi = {10.17188/1202467},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}