Materials Data on CuSCl by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1691017· OSTI ID:1691017

CuSCl crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one CuSCl ribbon oriented in the (0, 1, 0) direction. there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to two S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing CuS2Cl3 square pyramids. There are one shorter (2.31 Å) and one longer (2.38 Å) Cu–S bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.31–2.95 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to two S2- and two Cl1- atoms. There are one shorter (2.32 Å) and one longer (2.36 Å) Cu–S bond lengths. There are one shorter (2.28 Å) and one longer (2.33 Å) Cu–Cl bond lengths. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Cu–S bond lengths are 2.33 Å. Both Cu–Cl bond lengths are 2.33 Å. In the fourth Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Cu–S bond lengths are 2.35 Å. Both Cu–Cl bond lengths are 2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Cu3+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Cu3+ and one S2- atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Cu3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Cu3+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu3+ 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: 1691017
• Report Number(s): mp-1147671
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Cu-S
CuSCl
crystal structure