Materials Data on CuAsS by Materials Project

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

DOI:https://doi.org/10.17188/1263236· OSTI ID:1263236

The Materials Project

CuAsS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu3+ is bonded to one As1- and three equivalent S2- atoms to form CuAsS3 tetrahedra that share a cornercorner with one SCu3As tetrahedra and corners with six equivalent CuAsS3 tetrahedra. The Cu–As bond length is 2.41 Å. All Cu–S bond lengths are 2.30 Å. As1- is bonded in a 2-coordinate geometry to one Cu3+, two equivalent As1-, and one S2- atom. Both As–As bond lengths are 2.55 Å. The As–S bond length is 2.30 Å. S2- is bonded to three equivalent Cu3+ and one As1- atom to form SCu3As tetrahedra that share a cornercorner with one CuAsS3 tetrahedra and corners with six equivalent SCu3As tetrahedra.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1263236
• Report Number(s): mp-5305
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CuAsS
As-Cu-S