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Title: Materials Data on WSNCl5 by Materials Project

Abstract

WNSCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two WNSCl5 clusters. W6+ is bonded to one N1+ and five Cl1- atoms to form distorted edge-sharing WNCl5 octahedra. The W–N bond length is 1.79 Å. There are a spread of W–Cl bond distances ranging from 2.30–2.70 Å. N1+ is bonded in a distorted linear geometry to one W6+ and one S2- atom. The N–S bond length is 1.57 Å. S2- is bonded in a water-like geometry to one N1+ and one Cl1- atom. The S–Cl bond length is 2.06 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- 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 distorted water-like geometry to two equivalent W6+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558716
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; WSNCl5; Cl-N-S-W
OSTI Identifier:
1270465
DOI:
10.17188/1270465

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on WSNCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270465.
Persson, Kristin, & Project, Materials. Materials Data on WSNCl5 by Materials Project. United States. doi:10.17188/1270465.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on WSNCl5 by Materials Project". United States. doi:10.17188/1270465. https://www.osti.gov/servlets/purl/1270465. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270465,
title = {Materials Data on WSNCl5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {WNSCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two WNSCl5 clusters. W6+ is bonded to one N1+ and five Cl1- atoms to form distorted edge-sharing WNCl5 octahedra. The W–N bond length is 1.79 Å. There are a spread of W–Cl bond distances ranging from 2.30–2.70 Å. N1+ is bonded in a distorted linear geometry to one W6+ and one S2- atom. The N–S bond length is 1.57 Å. S2- is bonded in a water-like geometry to one N1+ and one Cl1- atom. The S–Cl bond length is 2.06 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- 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 distorted water-like geometry to two equivalent W6+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.},
doi = {10.17188/1270465},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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