U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu4W(SCl)4 by Materials Project
Abstract
Cu2WS4(CuCl2)2 crystallizes in the tetragonal I4/mmm 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 equivalent S2- atoms. All W–S bond lengths are 2.56 Å. In the second W6+ site, W6+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All W–S bond lengths are 2.56 Å. Cu+1.50+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.40 Å. S2- is bonded in a 2-coordinate geometry to two W6+ and two equivalent Cu+1.50+ atoms. In each CuCl2 ribbon, Cu+1.50+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.31 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cu+1.50+ atoms.
- Publication Date:
- Other Number(s):
- mp-672345
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cl-Cu-S-W; Cu4W(SCl)4; crystal structure
- OSTI Identifier:
- 1281856
- DOI:
- https://doi.org/10.17188/1281856
Citation Formats
Materials Data on Cu4W(SCl)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281856.
Materials Data on Cu4W(SCl)4 by Materials Project. United States. doi:https://doi.org/10.17188/1281856
2020.
"Materials Data on Cu4W(SCl)4 by Materials Project". United States. doi:https://doi.org/10.17188/1281856. https://www.osti.gov/servlets/purl/1281856. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1281856,
title = {Materials Data on Cu4W(SCl)4 by Materials Project},
abstractNote = {Cu2WS4(CuCl2)2 crystallizes in the tetragonal I4/mmm 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 equivalent S2- atoms. All W–S bond lengths are 2.56 Å. In the second W6+ site, W6+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All W–S bond lengths are 2.56 Å. Cu+1.50+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.40 Å. S2- is bonded in a 2-coordinate geometry to two W6+ and two equivalent Cu+1.50+ atoms. In each CuCl2 ribbon, Cu+1.50+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.31 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cu+1.50+ atoms.},
doi = {10.17188/1281856},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}