Syntheses, crystal structure, and electronic properties of the five ABaMQ4 compounds RbBaPS4, CsBaPS4, CsBaVS4, RbBaVSe4, and CsBaVSe4

Adel Mesbah, Jai Prakash, Dario Rocca, Sébastien Lebègue, Jessica C. Beard, Benjamin A. Lewis, James A Ibers*

*Corresponding author for this work

Research output: Contribution to journalArticle

1 Scopus citations


Five new compounds belonging to the ABaMQ4 family were synthesized by solid-state chemistry at 1123 K. The compounds RbBaPS4, CsBaPS4, CsBaVS4, RbBaVSe4, and CsBaVSe4 are isostructural and have the TlEuPS4 structure type. They crystallize in space group D16 2h - Pnma of the orthorhombic system. Their structure consists isolated MQ4 tetrahedra separated by A and Ba atoms to form a salt-like structure. Density Functional Theory (DFT) calculations of the electronic structures with the use of the HSE functional suggest that the compounds are semiconductors with calculated band gaps of 3.3 eV (RbBaPS4), 3.4 eV (CsBaPS4), 2.3 eV (CsBaVS4), and 1.6 eV (RbBaVSe4).

Original languageEnglish (US)
Pages (from-to)217-220
Number of pages4
JournalJournal of Solid State Chemistry
StatePublished - Jan 1 2016



  • ABaMQ compounds
  • DFT calculations
  • Single-crystal X-ray structure
  • Syntheses

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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