Skip to main content
SpringerLink
Log in

Quantum-chemical study of potassium and ammonium hexafluorozirconates

  • Published:
Journal of Structural Chemistry Aims and scope Submit manuscript

Abstract

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.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

REFERENCES

  1. V. Ya. Kavun, V. I. Sergienko, and N. F. Uvarov, Zh. Strukt. Khim., 44, No.5, 865–870 (2003).

    Google Scholar 

  2. V. Ya. Kavun, N. A. Didenko, I. A. Tkachenko, et al., Vestn. Dalnevost. Otd. Ross. Akad. Nauk, 4, No.6, 47–62 (2002).

    Google Scholar 

  3. V. Ya. Kavun, V. I. Sergienko, B. N. Chernyshov, et al., Zh. Neorg. Khim., 36, No.4, 1004–1010 (1991).

    Google Scholar 

  4. D. G. Ëpov and M. A. Mikhailov, ibid., 22, No.4, 967–971 (1977).

    Google Scholar 

  5. V. Ya. Kavun, S. P. Gabuda, S. G. Kozlova, and R. L. Davidovich, Zh. Strukt. Khim., 40, No.4, 664–672 (1999).

    Google Scholar 

  6. S. P. Gabuda, R. L. Davidovich, S. G. Kozlova, and N. K. Moroz, ibid., 37, No.2, 388–390 (1996).

    Google Scholar 

  7. W. J. Stevens, H. Basch, M. Krauss, and P. Jasien, Can. J. Chem., 70, 612–630 (1992).

    Google Scholar 

  8. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem., 14, 1347–1363 (1993).

    Google Scholar 

  9. E. I. Voit, A. V. Voit, A. V. Gerasimenko, and V. I. Sergienko, Zh. Strukt. Khim., 41, No.1, 49–57 (2000).

    Google Scholar 

  10. M. M. Godneva and D. L. Motov, Chemistry of Zirconium and Hafnium Fluorides [in Russian], Nauka, Leningrad (1971).

    Google Scholar 

  11. R. L. Davidovich, Structural Depolymerization and Systematization of Fluorozirconate Crystal Structures. Problems of Crystal Chemistry [in Russian], Nauka, Moscow (1990), pp. 48–81.

    Google Scholar 

  12. A. Lebai and A. M. Mercier, J. Solid State Chem., 101, No.2, 229–236 (1992).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Institute of Chemistry, Far East Branch, Russian Academy fo Sciences, Vladivostok

    E. I. Voit, A. V. Voit, V. Ya. Kavun & V. I. Sergienko

Authors
  1. E. I. Voit
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. A. V. Voit
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. V. Ya. Kavun
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. V. I. Sergienko
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

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.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Voit, E.I., Voit, A.V., Kavun, V.Y. et al. Quantum-chemical study of potassium and ammonium hexafluorozirconates. J Struct Chem 45, 610–616 (2004). https://doi.org/10.1007/s10947-005-0035-4

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10947-005-0035-4

Keywords

Search

Navigation