Materials Data on Tl6SeI4 by Materials Project

Dataset · Sat Jul 18 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1202609· OSTI ID:1202609

The Materials Project

Tl6I4Se 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 Se2- and six equivalent I1- atoms. The Tl–Se bond length is 3.09 Å. There are a spread of Tl–I bond distances ranging from 3.57–4.27 Å. In the second Tl1+ site, Tl1+ is bonded to one Se2- and four equivalent I1- atoms to form distorted corner-sharing TlSeI4 square pyramids. The Tl–Se bond length is 2.99 Å. All Tl–I bond lengths are 3.57 Å. Se2- is bonded in an octahedral geometry to six Tl1+ atoms. I1- is bonded in a 6-coordinate geometry to eight 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: 1202609
• Report Number(s): mp-28517
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Tl6SeI4
I-Se-Tl