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Title: Materials Data on Co(WCl5)2 by Materials Project

Abstract

Co(WCl5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Co(WCl5)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and edges with two equivalent CoCl6 octahedra. There are four shorter (2.38 Å) and two longer (2.45 Å) W–Cl bond lengths. In the second W4+ site, W4+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and an edgeedge with one CoCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.31–2.47 Å. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share edges with three WCl6 octahedra. There are a spread of Co–Cl bond distances ranging from 2.41–2.48 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W4+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one W4+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in amore » single-bond geometry to one W4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one W4+ and one Co2+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one W4+ and one Co2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1193835
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; Co(WCl5)2; Cl-Co-W
OSTI Identifier:
1748634
DOI:
https://doi.org/10.17188/1748634

Citation Formats

The Materials Project. Materials Data on Co(WCl5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748634.
The Materials Project. Materials Data on Co(WCl5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1748634
The Materials Project. 2020. "Materials Data on Co(WCl5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1748634. https://www.osti.gov/servlets/purl/1748634. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1748634,
title = {Materials Data on Co(WCl5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Co(WCl5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Co(WCl5)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and edges with two equivalent CoCl6 octahedra. There are four shorter (2.38 Å) and two longer (2.45 Å) W–Cl bond lengths. In the second W4+ site, W4+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and an edgeedge with one CoCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.31–2.47 Å. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share edges with three WCl6 octahedra. There are a spread of Co–Cl bond distances ranging from 2.41–2.48 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W4+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one W4+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one W4+ and one Co2+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one W4+ and one Co2+ atom.},
doi = {10.17188/1748634},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}