, Volume 45, Issue 4, pp 610-616

Quantum-chemical study of potassium and ammonium hexafluorozirconates

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A number of fluorozirconate clusters serving as structural models for K2ZrF6 and (NH4)2ZrF6 crystals were investigated by the Hartree-Fock ab initio method. Based on the results of quantum-chemical calculations it is shown that the differences in the structure of these compounds and in the behavior of the temperature dependence of the second moment of the 19F NMR spectra are due to differences in the binding between the cation and anion sublattices. A mechanism responsible for ionic mobility is suggested.

Original Russian Text Copyright © 2004 by E. I. Voit, A. V. Voit, V. Ya. Kavun, and V. I. Sergienko
Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 4, pp. 644–650, July–August, 2004.
This revised version was published online in April 2005 with a corrected cover date.