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Title: Materials Data on WS9Cl4 by Materials Project

Abstract

WS9Cl4 crystallizes in the tetragonal P-42_1c space group. The structure is one-dimensional and consists of four WS9Cl4 ribbons oriented in the (0, 0, 1) direction. W6+ is bonded in a distorted trigonal bipyramidal geometry to one S+0.22- and four Cl1- atoms. The W–S bond length is 2.10 Å. There are one shorter (2.30 Å) and three longer (2.31 Å) W–Cl bond lengths. There are nine inequivalent S+0.22- sites. In the first S+0.22- site, S+0.22- is bonded in a water-like geometry to two S+0.22- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S+0.22- site, S+0.22- is bonded in a distorted water-like geometry to two S+0.22- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the third S+0.22- site, S+0.22- is bonded in a distorted single-bond geometry to one W6+ atom. In the fourth S+0.22- site, S+0.22- is bonded in a water-like geometry to two S+0.22- atoms. The S–S bond length is 2.06 Å. In the fifth S+0.22- site, S+0.22- is bonded in a 3-coordinate geometry to two S+0.22- and one Cl1- atom. The S–S bond length is 2.07 Å. The S–Cl bond length ismore » 3.64 Å. In the sixth S+0.22- site, S+0.22- is bonded in a distorted water-like geometry to two S+0.22- atoms. The S–S bond length is 2.07 Å. In the seventh S+0.22- site, S+0.22- is bonded in a water-like geometry to two S+0.22- atoms. The S–S bond length is 2.06 Å. In the eighth S+0.22- site, S+0.22- is bonded in a 2-coordinate geometry to two S+0.22- and two Cl1- atoms. There are one shorter (3.75 Å) and one longer (4.00 Å) S–Cl bond lengths. In the ninth S+0.22- site, S+0.22- is bonded in a distorted water-like geometry to two S+0.22- atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one S+0.22- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one S+0.22- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one S+0.22- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-29051
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; WS9Cl4; Cl-S-W
OSTI Identifier:
1203127
DOI:
https://doi.org/10.17188/1203127

Citation Formats

The Materials Project. Materials Data on WS9Cl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203127.
The Materials Project. Materials Data on WS9Cl4 by Materials Project. United States. doi:https://doi.org/10.17188/1203127
The Materials Project. 2020. "Materials Data on WS9Cl4 by Materials Project". United States. doi:https://doi.org/10.17188/1203127. https://www.osti.gov/servlets/purl/1203127. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1203127,
title = {Materials Data on WS9Cl4 by Materials Project},
author = {The Materials Project},
abstractNote = {WS9Cl4 crystallizes in the tetragonal P-42_1c space group. The structure is one-dimensional and consists of four WS9Cl4 ribbons oriented in the (0, 0, 1) direction. W6+ is bonded in a distorted trigonal bipyramidal geometry to one S+0.22- and four Cl1- atoms. The W–S bond length is 2.10 Å. There are one shorter (2.30 Å) and three longer (2.31 Å) W–Cl bond lengths. There are nine inequivalent S+0.22- sites. In the first S+0.22- site, S+0.22- is bonded in a water-like geometry to two S+0.22- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S+0.22- site, S+0.22- is bonded in a distorted water-like geometry to two S+0.22- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the third S+0.22- site, S+0.22- is bonded in a distorted single-bond geometry to one W6+ atom. In the fourth S+0.22- site, S+0.22- is bonded in a water-like geometry to two S+0.22- atoms. The S–S bond length is 2.06 Å. In the fifth S+0.22- site, S+0.22- is bonded in a 3-coordinate geometry to two S+0.22- and one Cl1- atom. The S–S bond length is 2.07 Å. The S–Cl bond length is 3.64 Å. In the sixth S+0.22- site, S+0.22- is bonded in a distorted water-like geometry to two S+0.22- atoms. The S–S bond length is 2.07 Å. In the seventh S+0.22- site, S+0.22- is bonded in a water-like geometry to two S+0.22- atoms. The S–S bond length is 2.06 Å. In the eighth S+0.22- site, S+0.22- is bonded in a 2-coordinate geometry to two S+0.22- and two Cl1- atoms. There are one shorter (3.75 Å) and one longer (4.00 Å) S–Cl bond lengths. In the ninth S+0.22- site, S+0.22- is bonded in a distorted water-like geometry to two S+0.22- atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one S+0.22- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one S+0.22- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one S+0.22- atom.},
doi = {10.17188/1203127},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}