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Title: Materials Data on K3As by Materials Project

Abstract

K3As is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (3.42 Å) and three longer (3.82 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. As3- is bonded to eleven K1+ atoms to form a mixture of distorted edge and face-sharing AsK11 trigonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-14018
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; K3As; As-K
OSTI Identifier:
1189882
DOI:
https://doi.org/10.17188/1189882

Citation Formats

The Materials Project. Materials Data on K3As by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189882.
The Materials Project. Materials Data on K3As by Materials Project. United States. doi:https://doi.org/10.17188/1189882
The Materials Project. 2020. "Materials Data on K3As by Materials Project". United States. doi:https://doi.org/10.17188/1189882. https://www.osti.gov/servlets/purl/1189882. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1189882,
title = {Materials Data on K3As by Materials Project},
author = {The Materials Project},
abstractNote = {K3As is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (3.42 Å) and three longer (3.82 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. As3- is bonded to eleven K1+ atoms to form a mixture of distorted edge and face-sharing AsK11 trigonal bipyramids.},
doi = {10.17188/1189882},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}