Quantum-chemical study of potassium and ammonium hexafluorozirconates
Rent the article at a discountRent now
* Final gross prices may vary according to local VAT.Get Access
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.
- V. Ya. Kavun, V. I. Sergienko, and N. F. Uvarov, Zh. Strukt. Khim., 44, No.5, 865–870 (2003).
- V. Ya. Kavun, N. A. Didenko, I. A. Tkachenko, et al., Vestn. Dalnevost. Otd. Ross. Akad. Nauk, 4, No.6, 47–62 (2002).
- V. Ya. Kavun, V. I. Sergienko, B. N. Chernyshov, et al., Zh. Neorg. Khim., 36, No.4, 1004–1010 (1991).
- D. G. Ëpov and M. A. Mikhailov, ibid., 22, No.4, 967–971 (1977).
- V. Ya. Kavun, S. P. Gabuda, S. G. Kozlova, and R. L. Davidovich, Zh. Strukt. Khim., 40, No.4, 664–672 (1999).
- S. P. Gabuda, R. L. Davidovich, S. G. Kozlova, and N. K. Moroz, ibid., 37, No.2, 388–390 (1996).
- W. J. Stevens, H. Basch, M. Krauss, and P. Jasien, Can. J. Chem., 70, 612–630 (1992).
- M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem., 14, 1347–1363 (1993).
- E. I. Voit, A. V. Voit, A. V. Gerasimenko, and V. I. Sergienko, Zh. Strukt. Khim., 41, No.1, 49–57 (2000).
- M. M. Godneva and D. L. Motov, Chemistry of Zirconium and Hafnium Fluorides [in Russian], Nauka, Leningrad (1971).
- R. L. Davidovich, Structural Depolymerization and Systematization of Fluorozirconate Crystal Structures. Problems of Crystal Chemistry [in Russian], Nauka, Moscow (1990), pp. 48–81.
- A. Lebai and A. M. Mercier, J. Solid State Chem., 101, No.2, 229–236 (1992).
- Quantum-chemical study of potassium and ammonium hexafluorozirconates
Journal of Structural Chemistry
Volume 45, Issue 4 , pp 610-616
- Cover Date
- Print ISSN
- Online ISSN
- Kluwer Academic Publishers-Consultants Bureau
- Additional Links
- quantum chemistry
- 19F NMR
- ionic mobility
- ab initio
- Industry Sectors