Materials Data on TlCu4S3 by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1307938· OSTI ID:1307938

TlCu4S3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu+1.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.45 Å) Cu–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.25+ and four equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ 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: 1307938
• Report Number(s): mp-8159
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-S-Tl
TlCu4S3
crystal structure