Materials Data on TlFeS2 by Materials Project

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

DOI:https://doi.org/10.17188/1207530· OSTI ID:1207530

The Materials Project

TlFeS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.13 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms.

• 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: 1207530
• Report Number(s): mp-3849
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
TlFeS2
Fe-S-Tl