Materials Data on Tl4HgBr6 by Materials Project

Dataset · Thu Jul 23 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1201491· OSTI ID:1201491

The Materials Project

Tl4HgBr6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Hg2+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.60 Å) and four longer (3.12 Å) Hg–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.32–3.84 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to one Hg2+ and six equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded to one Hg2+ and four equivalent Tl1+ atoms to form distorted corner-sharing BrTl4Hg square pyramids.

• 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: 1201491
• Report Number(s): mp-27293
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Tl4HgBr6
Br-Hg-Tl