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Title: Materials Data on K3AsS4 by Materials Project

Abstract

K3AsS4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.60 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.58 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.88 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one As5+ atom to form edge-sharing SK5As octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one As5+ atom. In the fourth S2- site, S2- is bonded inmore » a 1-coordinate geometry to five K1+ and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202105
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; K3AsS4; As-K-S
OSTI Identifier:
1695436
DOI:
https://doi.org/10.17188/1695436

Citation Formats

The Materials Project. Materials Data on K3AsS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695436.
The Materials Project. Materials Data on K3AsS4 by Materials Project. United States. doi:https://doi.org/10.17188/1695436
The Materials Project. 2020. "Materials Data on K3AsS4 by Materials Project". United States. doi:https://doi.org/10.17188/1695436. https://www.osti.gov/servlets/purl/1695436. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1695436,
title = {Materials Data on K3AsS4 by Materials Project},
author = {The Materials Project},
abstractNote = {K3AsS4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.60 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.58 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.88 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one As5+ atom to form edge-sharing SK5As octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one As5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom.},
doi = {10.17188/1695436},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}