Materials Data on Cu4W(SCl)4 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1281856· OSTI ID:1281856

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1281856
• Report Number(s): mp-672345
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Cu-S-W
Cu4W(SCl)4
crystal structure