Syntheses, structures, and electronic properties of Ba3FeUS 6 and Ba3AgUS6

Adel Mesbah, Christos D Malliakas, Sébastien Lebègue, Amy A. Sarjeant, Wojciech Stojko, Lukasz A. Koscielski, James A Ibers*

*Corresponding author for this work

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The compounds Ba3FeUS6 and Ba3AgUS 6 have been synthesized by the reactions of BaS, U, S, and M (= Fe or Ag) at 1223 K. These two isostructural compounds crystallize in the K 4CdCl6 structure type in the trigonal system in space group D3d6-R3Ì...c. Both structures feature infinite ∞[MUS66-] chains along c that are separated by Ba atoms. The ∞1[FeUS66-] chains are formed by the face-sharing of US6 trigonal prisms with FeS6 octahedra; in contrast, the ∞1[AgUS66-] chains are formed by the face-sharing of US6 octahedra with AgS6 trigonal prisms. The Ba3FeUS6 compound charge balances with 3 Ba2+, 1 Fe2+, 1 U4+, and 6 S2-, whereas Ba3AgUS6 charge balances with 3 Ba2+, 1 Ag1+, 1 U5+, and 6 S2-. This structure offers a remarkable flexibility in terms of the oxidation state of the incorporated uranium depending on the oxidation state of the d-block metal. DFT calculations performed with the HSE functional have led to band gaps of 2.3 and 2.2 eV for Ba3FeUS6 and Ba3AgUS6, respectively. From resistivity measurements, the Arrhenius activation energies are 0.12(1) and 0.43(1) eV for Ba3FeUS6 and Ba3AgUS 6, respectively.

Original languageEnglish (US)
Pages (from-to)2899-2903
Number of pages5
JournalInorganic Chemistry
Issue number6
StatePublished - Mar 17 2014


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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