The mixed-cation compounds CsBa5Ti2Se9Cl and CsBa2Cl5 were synthesized in the same solid-state reaction at 1173 K. CsBa5Ti2Se9Cl adopts the Cs3CoCl5 structure type in the tetragonal crystal system whereas CsBa2Cl5 crystallizes in the PbU2Se5 structure type in the monoclinic crystal system. The CsBa5Ti2Se9Cl structure displays both Cs/Ba and Se/Cl disorder. From optical absorption measurements CsBa5Ti2Se9Cl is an indirect wide-gap semiconductor. From theoretical calculations CsBa2Cl5 has a large band gap of 6.4 eV. © 2017 Elsevier Inc.

Jai Prakash

Department of Chemistry

A. Mesbah

C.D. Malliakas

S. Lebègue

M. Badawi

J.A. Ibers

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Journal of Solid State Chemistry

Syntheses, crystal structures, and optical properties of CsBa5Ti2Se9Cl and CsBa2Cl5

Journal	Journal of Solid State Chemistry
Publisher	Academic Press Inc.
ISSN	00224596