Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se2)2

Jai Prakash, Adel Mesbah, Jessica Beard, Sébastien Lebègue, Christos D. Malliakas, James A. Ibers*

*Corresponding author for this work

Research output: Contribution to journalArticle

7 Scopus citations


The compound Ba3ThSe3(Se2)2 has been synthesized by solid-state methods at 1173 K. Its crystal structure features one-dimensional chains of 18[Th(Se)3(Se2)26-] separated by Ba2+ cations. Each Th atom in these chains is coordinated to two Se-Se single-bonded pairs and four Se atoms to give rise to a pseudooctahedral geometry around Th. The Th-Se distances are consistent with Th4+ and hence charge balance of Ba3ThSe3(Se2)2 is achieved as 3×Ba2+, 1×Th4+, 3×Se2-, and 2×Se22-. From optical measurements the band gap of Ba3ThSe3(Se2)2 is 1.96(2) eV. DFT calculations indicate that the compound is a semiconductor.

Original languageEnglish (US)
Pages (from-to)163-168
Number of pages6
JournalJournal of Solid State Chemistry
StatePublished - Dec 1 2015



  • Band gap
  • Barium thorium selenide
  • Crystal structure
  • DFT
  • Optical study

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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