Simulation of metal ion coordination sphere in crystals with fluorite structure
- Authors: Semenov S.G.1, Bedrina M.E.2, Titov A.V.1,2
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Affiliations:
- Konstantinov St.Petersburg Institute of Nuclear Physics
- St. Petersburg State University
- Issue: Vol 87, No 11 (2017)
- Pages: 2750-2753
- Section: Letters to the Editor
- URL: https://journals.rcsi.science/1070-3632/article/view/221666
- DOI: https://doi.org/10.1134/S107036321711038X
- ID: 221666
Cite item
Abstract
Using quantum-chemical methods, it has been found that the structure of fluorite coincides with the symmetry and coordination number of central calcium atom in the (Oh)-Ca7F14 cluster. The Ca–F and F–F interatomic distances in the cluster are 3–4% shorter than in the crystal. The symmetry of the (Oh)–(ScCa6F14)+ cluster mimicking the cationic defect after the β-decay of 45Ca does not correspond to the energy minimum. The increase in the cation charge from 1.79 to 2.80 a. u. reduces the radius of the first coordination sphere by 0.14 Å. For ytterbium dihalides, the bond lengths Yb–F 2.344, Yb–Cl 2.897 Å and the cation charges 1.81, 1.64 a. u., respectively, have been found.
About the authors
S. G. Semenov
Konstantinov St.Petersburg Institute of Nuclear Physics
Author for correspondence.
Email: ssemenow7@yandex.ru
Russian Federation, Orlova roshcha, Gatchina, 188300
M. E. Bedrina
St. Petersburg State University
Email: ssemenow7@yandex.ru
Russian Federation, St. Petersburg
A. V. Titov
Konstantinov St.Petersburg Institute of Nuclear Physics; St. Petersburg State University
Email: ssemenow7@yandex.ru
Russian Federation, Orlova roshcha, Gatchina, 188300; St. Petersburg