Simulation of metal ion coordination sphere in crystals with fluorite structure
- 作者: Semenov S.1, Bedrina M.2, Titov A.1,2
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隶属关系:
- Konstantinov St.Petersburg Institute of Nuclear Physics
- St. Petersburg State University
- 期: 卷 87, 编号 11 (2017)
- 页面: 2750-2753
- 栏目: Letters to the Editor
- URL: https://journals.rcsi.science/1070-3632/article/view/221666
- DOI: https://doi.org/10.1134/S107036321711038X
- ID: 221666
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详细
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.
作者简介
S. Semenov
Konstantinov St.Petersburg Institute of Nuclear Physics
编辑信件的主要联系方式.
Email: ssemenow7@yandex.ru
俄罗斯联邦, Orlova roshcha, Gatchina, 188300
M. Bedrina
St. Petersburg State University
Email: ssemenow7@yandex.ru
俄罗斯联邦, St. Petersburg
A. Titov
Konstantinov St.Petersburg Institute of Nuclear Physics; St. Petersburg State University
Email: ssemenow7@yandex.ru
俄罗斯联邦, Orlova roshcha, Gatchina, 188300; St. Petersburg