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Single crystals of Ba 2 Zn Q  3  ( Q  = Se, Te) were obtained by solid-state reactions at 1173 K. These isostructural compounds crystallize in the K 2 AgI 3  structure type. The Zn atoms in this structure are coordinated to four  Q  atoms (2  Q 1, 1  Q 2, 1  Q 3) and these form a distorted tetrahedron around each Zn atom. Each Zn Q  4  tetrahedron shares two corners with neighboring Zn Q  4  tetrahedra resulting in the formation of infinite chains of [Zn Q  4  4− ] units. The absorption spectrum of a single crystal of Ba 2 ZnTe 3  shows an absorption edge at 2.10(2) eV, consistent with the dark-red color of the crystals. From DFT calculations Ba 2 ZnSe 3  and Ba 2 ZnTe 3  are found to be semiconductors with electronic band gaps of 2.6 and 1.9 eV, respectively.

zeitschrift für naturforschung b

Two new ternary chalcogenides Ba 2 Zn Q  3  ( Q  = Se, Te) with chains of Zn Q  4  tetrahedra: syntheses, crystal structure, and optical and electronic properties