Mercury bismuth chalcohalides, Hg3Q2Bi 2Cl8 (Q = S, Se, Te): Syntheses, crystal structures, band structures, and optical properties

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

16 Scopus citations


Three quaternary mercury bismuth chalcohalides, Hg3Q 2Bi2Cl8 (Q = S, Se, Te), are reported along with their syntheses, crystal structures, electronic band structures, and optical properties. The compounds are structurally similar with a layer comprised of a hole perforated sheet network of [Hg3Q 2]2+ (Q = S and Te) that forms by fused cyclohexane, chairlike Hg6Q6 rings. The cationic charge in the network is balanced by edge-sharing monocapped trigonal-prismatic anions of [Bi 2Cl8]2- that form a two-dimensional network located between layers. Compound 1, Hg3S2Bi 2Cl8, crystallizes in the monoclinic space group C12/m1 with a = 12.9381(9) Å, b = 7.3828(6) Å, c = 9.2606(6) Å, and β = 116.641(5). Compound 2, Hg3Te2Bi 2Cl8, crystallizes in the monoclinic space group C12/c1 with a = 17.483(4) Å, b = 7.684(2) Å, c = 13.415(3) Å, and β = 104.72(3). The crystals of the Hg3Se2Bi 2Cl8 analogue exhibit complex modulations and structural disorder, which complicated its structural refinement. Compounds 1 and 2 melt incongruently and show band gaps of 3.26 and 2.80 eV, respectively, which are in a good agreement with those from band-structure density functional theory calculations.

Original languageEnglish (US)
Pages (from-to)2973-2979
Number of pages7
JournalInorganic chemistry
Issue number6
StatePublished - Mar 18 2013

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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