Synthesis, crystal structure, and optical properties of Ba 2Cu2ThS5, and electronic structures of Ba 2Cu2ThS5 and Ba2Cu 2US5

Adel Mesbah, Sébastien Lebègue, Jordan M. Klingsporn, Wojciech Stojko, Richard P. Van Duyne, James A. Ibers*

*Corresponding author for this work

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

The compound Ba2Cu2ThS5 has been synthesized by the reaction of BaS, S, Cu, and Th at 1173 K. It crystallizes in the monoclinic space group C2h3-C2/m with two formula units in a cell of dimensions a=13.5616(8) Å, b=4.1159(2) Å, c=9.3548(6) Å, β=115.89(1)° (100 K). The structure comprises Ba2+ cations and [Cu2ThS54-]∞2 layers. The two dimensional layers are formed by the connection of ThS6 octahedra and CuS4 tetrahedra along [001] with a sequence.... oct tet tet oct tet tet.... Optical measurements performed on Ba2Cu2ThS5 indicate an indirect band gap of 1.86 eV. DFT calculations performed with the HSE06 functional yield band gaps of 1.7 eV for Ba2Cu2ThS5 and 1.5 eV for the isostructural compound Ba2Cu2US5.

Original languageEnglish (US)
Pages (from-to)349-353
Number of pages5
JournalJournal of Solid State Chemistry
Volume200
DOIs
StatePublished - Apr 1 2013

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Keywords

  • Band gaps
  • Barium copper actinide sulfides
  • Electronic structures
  • Optical properties
  • Single-crystal X-ray structure

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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