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Title: Materials Data on WCl5 by Materials Project

Abstract

WCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six WCl5 clusters. In two of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are four shorter (2.28 Å) and two longer (2.54 Å) W–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. Both Cl–W bond lengths are 2.54 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In four of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. Inmore » the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom.« less

Publication Date:
Other Number(s):
mp-27160
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; WCl5; Cl-W
OSTI Identifier:
1201373
DOI:
10.17188/1201373

Citation Formats

The Materials Project. Materials Data on WCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201373.
The Materials Project. Materials Data on WCl5 by Materials Project. United States. doi:10.17188/1201373.
The Materials Project. 2020. "Materials Data on WCl5 by Materials Project". United States. doi:10.17188/1201373. https://www.osti.gov/servlets/purl/1201373. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1201373,
title = {Materials Data on WCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {WCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six WCl5 clusters. In two of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are four shorter (2.28 Å) and two longer (2.54 Å) W–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. Both Cl–W bond lengths are 2.54 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In four of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom.},
doi = {10.17188/1201373},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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