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Title: Materials Data on K3HWS4O by Materials Project

Abstract

K3WS3OHS1 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional and consists of two hydrogen sulfide molecules and one K3WS3O framework. In the K3WS3O framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to four S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.37–3.56 Å. The K–O bond length is 2.86 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to four equivalent S2- and one O2- atom. There are two shorter (3.33 Å) and two longer (3.53 Å) K–S bond lengths. The K–O bond length is 2.77 Å. W6+ is bonded in a distorted tetrahedral geometry to three S2- and one O2- atom. All W–S bond lengths are 2.24 Å. The W–O bond length is 1.80 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one W6+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one W6+ atom. O2- is bonded in a 4-coordinate geometry to three K1+ and one W6+ atom.

Publication Date:
Other Number(s):
mp-1189847
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; K3HWS4O; H-K-O-S-W
OSTI Identifier:
1672758
DOI:
https://doi.org/10.17188/1672758

Citation Formats

The Materials Project. Materials Data on K3HWS4O by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672758.
The Materials Project. Materials Data on K3HWS4O by Materials Project. United States. doi:https://doi.org/10.17188/1672758
The Materials Project. 2019. "Materials Data on K3HWS4O by Materials Project". United States. doi:https://doi.org/10.17188/1672758. https://www.osti.gov/servlets/purl/1672758. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1672758,
title = {Materials Data on K3HWS4O by Materials Project},
author = {The Materials Project},
abstractNote = {K3WS3OHS1 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional and consists of two hydrogen sulfide molecules and one K3WS3O framework. In the K3WS3O framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to four S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.37–3.56 Å. The K–O bond length is 2.86 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to four equivalent S2- and one O2- atom. There are two shorter (3.33 Å) and two longer (3.53 Å) K–S bond lengths. The K–O bond length is 2.77 Å. W6+ is bonded in a distorted tetrahedral geometry to three S2- and one O2- atom. All W–S bond lengths are 2.24 Å. The W–O bond length is 1.80 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one W6+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one W6+ atom. O2- is bonded in a 4-coordinate geometry to three K1+ and one W6+ atom.},
doi = {10.17188/1672758},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}