Materials Data on Tl6SI4 by Materials Project

Dataset · Wed Jul 22 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1202092· OSTI ID:1202092

The Materials Project

Tl6SI4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one S2- and four equivalent I1- atoms. The Tl–S bond length is 3.02 Å. There are two shorter (3.55 Å) and two longer (3.58 Å) Tl–I bond lengths. In the second Tl1+ site, Tl1+ is bonded to one S2- and four equivalent I1- atoms to form distorted corner-sharing TlSI4 square pyramids. The Tl–S bond length is 2.91 Å. All Tl–I bond lengths are 3.56 Å. S2- is bonded in an octahedral geometry to six Tl1+ atoms. I1- is bonded in a 6-coordinate geometry to six 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: 1202092
• Report Number(s): mp-27938
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Tl6SI4
I-S-Tl