Materials Data on Tl4GeS4 by Materials Project

Dataset · Thu May 11 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1192389· OSTI ID:1192389

Tl4GeS4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first 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 2.96–3.52 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.59 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.80 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.98–3.91 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.24 Å) and one longer (2.25 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Tl1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Ge4+ 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: 1192389
• Report Number(s): mp-17207
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-S-Tl
Tl4GeS4
crystal structure