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Title: Materials Data on WS2(NCl)3 by Materials Project

Abstract

WS2(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four WS2(NCl)3 clusters. W6+ is bonded in a 4-coordinate geometry to one N+0.33+ and three Cl1- atoms. The W–N bond length is 1.80 Å. There are a spread of W–Cl bond distances ranging from 2.34–2.39 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.61 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one W6+ and one S2- atom. The N–S bond length is 1.60 Å. In the third N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to onemore » W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555688
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; WS2(NCl)3; Cl-N-S-W
OSTI Identifier:
1268936
DOI:
10.17188/1268936

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on WS2(NCl)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268936.
Persson, Kristin, & Project, Materials. Materials Data on WS2(NCl)3 by Materials Project. United States. doi:10.17188/1268936.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on WS2(NCl)3 by Materials Project". United States. doi:10.17188/1268936. https://www.osti.gov/servlets/purl/1268936. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268936,
title = {Materials Data on WS2(NCl)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {WS2(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four WS2(NCl)3 clusters. W6+ is bonded in a 4-coordinate geometry to one N+0.33+ and three Cl1- atoms. The W–N bond length is 1.80 Å. There are a spread of W–Cl bond distances ranging from 2.34–2.39 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.61 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one W6+ and one S2- atom. The N–S bond length is 1.60 Å. In the third N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.},
doi = {10.17188/1268936},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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