Synthesis, crystal structure, theoretical, and resistivity study of BaUSe3

Jai Prakash, Maria S. Tarasenko, Adel Mesbah, Sébastien Lebègue, Christos D. Malliakas, James A. Ibers*

*Corresponding author for this work

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

The black-colored compound BaUSe3 has been synthesized at 1173 K by a stoichiometric reaction of the elements in a CsCl flux. BaUSe3 crystallizes in the GdFeO3 structure type. There is no change in structure between 100 and 298 K. The U atoms in this structure are octahedrally connected to six Se atoms. Each octahedral unit shares all six corners with neighboring octahedra, forming a three-dimensional network. BaUSe3 can be charge balanced as Ba2+U4+(Se2-)3. DFT electronic structure calculations found BaUSe3 to be antiferromagnetic in its ground state and to be a semiconductor with a band gap of 2.5 eV. The band gap is inconsistent with the black color of the material and with the small activation energy of 0.12(1) eV obtained from resistivity measurements. A UV-vis spectrum indicated that there was no band gap above 1 eV. It is possible that, for BaUSe3, intrinsic and extrinsic impurities from the flux create midgap states that lead to the experimentally measured narrow optical gap. More likely, BaUSe3 presents a challenge to DFT calculations as applied to 5f materials.

Original languageEnglish (US)
Pages (from-to)7734-7738
Number of pages5
JournalInorganic chemistry
Volume55
Issue number15
DOIs
StatePublished - Aug 1 2016

    Fingerprint

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this