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Title: Materials Data on K3AsS3 by Materials Project

Abstract

K3AsS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are three shorter (3.22 Å) and three longer (3.29 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.17 Å) and three longer (3.33 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–64°. There are three shorter (3.43 Å) and three longer (3.62 Å) K–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. S2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing SK6As pentagonal bipyramids.

Publication Date:
Other Number(s):
mp-1193111
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; K3AsS3; As-K-S
OSTI Identifier:
1676993
DOI:
https://doi.org/10.17188/1676993

Citation Formats

The Materials Project. Materials Data on K3AsS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676993.
The Materials Project. Materials Data on K3AsS3 by Materials Project. United States. doi:https://doi.org/10.17188/1676993
The Materials Project. 2020. "Materials Data on K3AsS3 by Materials Project". United States. doi:https://doi.org/10.17188/1676993. https://www.osti.gov/servlets/purl/1676993. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1676993,
title = {Materials Data on K3AsS3 by Materials Project},
author = {The Materials Project},
abstractNote = {K3AsS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are three shorter (3.22 Å) and three longer (3.29 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.17 Å) and three longer (3.33 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–64°. There are three shorter (3.43 Å) and three longer (3.62 Å) K–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. S2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing SK6As pentagonal bipyramids.},
doi = {10.17188/1676993},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}