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Title: Materials Data on WCl2 by Materials Project

Abstract

WCl2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two WCl2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are one shorter (2.40 Å) and four longer (2.51 Å) W–Cl bond lengths. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of corner and edge-sharing WCl5 square pyramids. There are four shorter (2.51 Å) and one longer (2.54 Å) W–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three W2+ atoms.

Publication Date:
Other Number(s):
mp-1207828
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; WCl2; Cl-W
OSTI Identifier:
1752927
DOI:
https://doi.org/10.17188/1752927

Citation Formats

The Materials Project. Materials Data on WCl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752927.
The Materials Project. Materials Data on WCl2 by Materials Project. United States. doi:https://doi.org/10.17188/1752927
The Materials Project. 2020. "Materials Data on WCl2 by Materials Project". United States. doi:https://doi.org/10.17188/1752927. https://www.osti.gov/servlets/purl/1752927. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1752927,
title = {Materials Data on WCl2 by Materials Project},
author = {The Materials Project},
abstractNote = {WCl2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two WCl2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are one shorter (2.40 Å) and four longer (2.51 Å) W–Cl bond lengths. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of corner and edge-sharing WCl5 square pyramids. There are four shorter (2.51 Å) and one longer (2.54 Å) W–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three W2+ atoms.},
doi = {10.17188/1752927},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}