Two new ternary chalcogenides Ba2ZnQ3 (Q = Se, Te) with chains of ZnQ4 tetrahedra: Syntheses, crystal structure, and optical and electronic properties

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Single crystals of Ba2ZnQ3 (Q = Se, Te) were obtained by solid-state reactions at 1173 K. These isostructural compounds crystallize in the K2AgI3 structure type. The Zn atoms in this structure are coordinated to four Q atoms (2 Q1, 1 Q2, 1 Q3) and these form a distorted tetrahedron around each Zn atom. Each ZnQ4 tetrahedron shares two corners with neighboring ZnQ4 tetrahedra resulting in the formation of infinite chains of [ZnQ44-] units. The absorption spectrum of a single crystal of Ba2ZnTe3 shows an absorption edge at 2.10(2) eV, consistent with the darkred color of the crystals. From DFT calculations Ba2ZnSe3 and Ba2ZnTe3 are found to be semiconductors with electronic band gaps of 2.6 and 1.9 eV, respectively.

Original languageEnglish (US)
Pages (from-to)425-429
Number of pages5
JournalZeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
Issue number5
StatePublished - May 2016


  • Crystal structures
  • DFT calculations
  • Optical band gap
  • Syntheses

ASJC Scopus subject areas

  • Chemistry(all)


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