Materials Data on CsCu2AsS3 by Materials Project

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

DOI:https://doi.org/10.17188/1704147· OSTI ID:1704147

CsCu2AsS3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.01 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.26 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.42 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two Cu1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two Cu1+, and one As3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cs1+, two Cu1+, and one As3+ atom.

• 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: 1704147
• Report Number(s): mp-1196438
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cs-Cu-S
CsCu2AsS3
crystal structure