Materials Data on CuAs4S3Cl by Materials Project

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

DOI:https://doi.org/10.17188/1270216· OSTI ID:1270216

CuAs4S3Cl crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two CuAs4S3Cl ribbons oriented in the (1, 0, 0) direction. Cu1+ is bonded to two equivalent S2- and two equivalent Cl1- atoms to form corner-sharing CuS2Cl2 tetrahedra. Both Cu–S bond lengths are 2.26 Å. Both Cu–Cl bond lengths are 2.40 Å. There are three inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the second As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the third As+1.50+ site, As+1.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two As+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As+1.50+ atoms. Cl1- is bonded in a water-like geometry to two equivalent Cu1+ 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: 1270216
• Report Number(s): mp-558199
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cl-Cu-S
CuAs4S3Cl
crystal structure