Gitterdynamik von Verbindungen mit Matlockit-Struktur / Lattice Dynamics of Compounds with Matlockite-Type Structure

Abstract

On the basis of the rigid ion model and polarizable ion model, lattice dynamical calculations have been carried out for the fluorohalides BaFCl and BaFBr and for the oxyhalides LaOCl, LaOBr, YOCl, SmOCl and GdOCl which crystallize with the tetragonal Matlockite-type structure (PbFCl-type). The results of these calculations: short range force constants, effective dynamical charges and polarizabilities are communicated and discussed. Bonding in the fluorohalides is much more ionic than in the oxyhalides.