DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K(SiAs)3 by Materials Project

Abstract

K(SiAs)3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven As+1.67- atoms. There are a spread of K–As bond distances ranging from 3.48–3.86 Å. There are three inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded in a trigonal non-coplanar geometry to three As+1.67- atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Si–As bond lengths. In the second Si+1.33+ site, Si+1.33+ is bonded in a water-like geometry to two equivalent As+1.67- atoms. Both Si–As bond lengths are 2.41 Å. In the third Si+1.33+ site, Si+1.33+ is bonded in a trigonal non-coplanar geometry to three As+1.67- atoms. There are two shorter (2.37 Å) and one longer (2.45 Å) Si–As bond lengths. There are three inequivalent As+1.67- sites. In the first As+1.67- site, As+1.67- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Si+1.33+ atoms. In the second As+1.67- site, As+1.67- is bonded to two equivalent K1+ and three Si+1.33+ atoms to form distorted edge-sharing AsK2Si3 trigonal bipyramids. In the third As+1.67- site, As+1.67- is bonded in a 3-coordinate geometry to one K1+ and three Si+1.33+ atoms.

Publication Date:
Other Number(s):
mp-1211981
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K(SiAs)3; As-K-Si
OSTI Identifier:
1656100
DOI:
https://doi.org/10.17188/1656100

Citation Formats

The Materials Project. Materials Data on K(SiAs)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656100.
The Materials Project. Materials Data on K(SiAs)3 by Materials Project. United States. doi:https://doi.org/10.17188/1656100
The Materials Project. 2020. "Materials Data on K(SiAs)3 by Materials Project". United States. doi:https://doi.org/10.17188/1656100. https://www.osti.gov/servlets/purl/1656100. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1656100,
title = {Materials Data on K(SiAs)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K(SiAs)3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven As+1.67- atoms. There are a spread of K–As bond distances ranging from 3.48–3.86 Å. There are three inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded in a trigonal non-coplanar geometry to three As+1.67- atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Si–As bond lengths. In the second Si+1.33+ site, Si+1.33+ is bonded in a water-like geometry to two equivalent As+1.67- atoms. Both Si–As bond lengths are 2.41 Å. In the third Si+1.33+ site, Si+1.33+ is bonded in a trigonal non-coplanar geometry to three As+1.67- atoms. There are two shorter (2.37 Å) and one longer (2.45 Å) Si–As bond lengths. There are three inequivalent As+1.67- sites. In the first As+1.67- site, As+1.67- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Si+1.33+ atoms. In the second As+1.67- site, As+1.67- is bonded to two equivalent K1+ and three Si+1.33+ atoms to form distorted edge-sharing AsK2Si3 trigonal bipyramids. In the third As+1.67- site, As+1.67- is bonded in a 3-coordinate geometry to one K1+ and three Si+1.33+ atoms.},
doi = {10.17188/1656100},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}