Thallium mercury chalcobromides, TlHg6Q4Br 5 (Q = S, Se)

Arief C. Wibowo, Christos D. Malliakas, Duck Young Chung, Jino Im, Arthur J. Freeman, Mercouri G. Kanatzidis*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


The new compounds TlHg6Q4Br5 (Q = S, Se) are reported along with their syntheses, crystal structures, and thermal and optical properties, as well as electronic band structure calculations. Both compounds crystallize in the tetragonal I4/m space group with a = 14.145(1) Å, c = 8.803(1) Å, and dcalc = 7.299 g/cm3 for TlHg6S4Br5 (compound 1) and a = 14.518(2) Å, c = 8.782(1) Å, and dcalc = 7.619 g/cm3 for TlHg6Se4Br5 (compound 2). They consist of cuboid Hg12Q8 building units interconnected by trigonal pyramids of BrHg3, forming a three-dimensional structure. The interstitial spaces are filled with thallium and bromide ions. Compounds 1 and 2 melt incongruently and show band gaps of 3.03 and 2.80 eV, respectively, which agree well with the calculated ones. First-principles electronic structure calculations at the density functional theory level reveal that both compounds have indirect band gaps, but there also exist direct transitions at energies similar to the indirect gaps.

Original languageEnglish (US)
Pages (from-to)11875-11880
Number of pages6
JournalInorganic chemistry
Issue number20
StatePublished - Nov 4 2013

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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