Materials Data on Tl2(ReS2)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1691158· OSTI ID:1691158

Tl2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.50 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.50 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.53 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.85 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.41 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.56 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Re+3.33+, three Tl1+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Tl1+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to three Re+3.33+ and four Tl1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Re+3.33+ and three Tl1+ 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: 1691158
• Report Number(s): mp-1199667
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Re-S-Tl
Tl2(ReS2)3
crystal structure