Materials Data on Cu4W(SCl)4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753858· OSTI ID:1753858

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.

• 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: 1753858
• Report Number(s): mp-1181548
• Country of Publication: United States
• Language: English

Related Subjects

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