Materials Data on CuBS2 by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1189286· OSTI ID:1189286

The Materials Project

CuBS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent BS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. B3+ is bonded to four equivalent S2- atoms to form BS4 tetrahedra that share corners with four equivalent BS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All B–S bond lengths are 1.95 Å. S2- is bonded to two equivalent Cu1+ and two equivalent B3+ atoms to form corner-sharing SCu2B2 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: 1189286
• Report Number(s): mp-12954
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CuBS2
B-Cu-S