Materials Data on Tl3SbS4 by Materials Project

Dataset · Fri Jul 17 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1308063· OSTI ID:1308063

Tl3SbS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.46 Å. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.36–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tl1+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one Sb5+ 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: 1308063
• Report Number(s): mp-8378
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
S-Sb-Tl
Tl3SbS4
crystal structure