Simulation of metal ion coordination sphere in crystals with fluorite structure

S. G. Semenov, M. E. Bedrina, A. V. Titov

Research output: Contribution to journalLetterpeer-review

1 Scopus citations


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.

Original languageEnglish
Pages (from-to)2750-2753
Number of pages4
JournalRussian Journal of General Chemistry
Issue number11
StatePublished - 1 Nov 2017

Scopus subject areas

  • Chemistry(all)


  • calcium-45 β-decay
  • cationic defect
  • DFT method
  • fluorite
  • heptamer
  • MP2
  • structure
  • ytterbium dichloride
  • ytterbium difluoride

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