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Title: 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.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1312391
Report Number(s):
mp-8683
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; K5As2Au; As-Au-K

Citation Formats

The Materials Project. Materials Data on K5As2Au by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312391.
The Materials Project. Materials Data on K5As2Au by Materials Project. United States. https://doi.org/10.17188/1312391
The Materials Project. 2020. "Materials Data on K5As2Au by Materials Project". United States. https://doi.org/10.17188/1312391. https://www.osti.gov/servlets/purl/1312391.
@article{osti_1312391,
title = {Materials Data on K5As2Au by Materials Project},
author = {The 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},
url = {https://www.osti.gov/biblio/1312391}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}