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Title: Materials Data on Cu4W(SCl)4 by Materials Project

Abstract

Cu2WS4(CuCl2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Cu2WS4 ribbons oriented in the (0, 0, 1) direction and two CuCl2 ribbons oriented in the (0, 0, 1) direction. In each Cu2WS4 ribbon, there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.55 Å) and six longer (2.56 Å) W–S bond lengths. In the second W6+ site, W6+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (2.55 Å) and four longer (2.56 Å) W–S bond lengths. Cu+1.50+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two W6+ and two equivalent Cu+1.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two W6+ and two equivalent Cu+1.50+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two W6+ and two equivalent Cu+1.50+ atoms. In each CuCl2more » ribbon, there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.27 Å) and two longer (2.31 Å) Cu–Cl bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.31 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu+1.50+ atoms.« less

Publication Date:
Other Number(s):
mp-1181548
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; Cu4W(SCl)4; Cl-Cu-S-W
OSTI Identifier:
1753858
DOI:
https://doi.org/10.17188/1753858

Citation Formats

The Materials Project. Materials Data on Cu4W(SCl)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753858.
The Materials Project. Materials Data on Cu4W(SCl)4 by Materials Project. United States. doi:https://doi.org/10.17188/1753858
The Materials Project. 2020. "Materials Data on Cu4W(SCl)4 by Materials Project". United States. doi:https://doi.org/10.17188/1753858. https://www.osti.gov/servlets/purl/1753858. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753858,
title = {Materials Data on Cu4W(SCl)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2WS4(CuCl2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Cu2WS4 ribbons oriented in the (0, 0, 1) direction and two CuCl2 ribbons oriented in the (0, 0, 1) direction. In each Cu2WS4 ribbon, there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.55 Å) and six longer (2.56 Å) W–S bond lengths. In the second W6+ site, W6+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (2.55 Å) and four longer (2.56 Å) W–S bond lengths. Cu+1.50+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two W6+ and two equivalent Cu+1.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two W6+ and two equivalent Cu+1.50+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two W6+ and two equivalent Cu+1.50+ atoms. In each CuCl2 ribbon, there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.27 Å) and two longer (2.31 Å) Cu–Cl bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.31 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu+1.50+ atoms.},
doi = {10.17188/1753858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}