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Defect structure and ionic conductivity of Ca1 − x Sc x F2 + x (0.02 ≤ x ≤ 0.15) single crystals

  • Structure of Inorganic Compounds
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Abstract

Single crystals of the Ca1 − x Sc x F2 + x (x = 0.106, 0.132, 0.156) solid solutions (CaF2 structure type, space group Fm \( \bar 3 \) m) are investigated using X-ray diffraction. It is revealed that the crystals under investigation contain vacancies in the 8c positions and interstitial fluorine ions in the 48i positions. The coordination number of Sc3+ ions in the structure of the Ca1 −x Sc x F2 + x solid solutions is equal to eight. The specific features of the concentration dependences of the ionic conductivity and the activation energy of ion transfer for the Ca1 − x Sc x F2 + x (0.02 ≤ x ≤ 0.15) solid solutions are explained in the framework of the percolation model of conducting “defect regions.” The percolation threshold equal to 3–5 mol % ScF3 corresponds to the model of [Ca14 − n Sc n F68] octacubic clusters containing fluorine ions in the 48i positions. The ionic conductivity of the Ca1 − x Sc x F2 + x solid solutions is analyzed in comparison with the change in this characteristic for the series of Ca0.8 R 0.2F2.2 crystals with rare-earth elements.

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Authors and Affiliations

  1. Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskiĭ pr. 59, Moscow, 119333, Russia

    E. A. Sulyanova, V. N. Molchanov, N. I. Sorokin, D. N. Karimov, S. N. Sulyanov & B. P. Sobolev

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  1. E. A. Sulyanova
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  2. V. N. Molchanov
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  3. N. I. Sorokin
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  5. S. N. Sulyanov
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Correspondence to E. A. Sulyanova.

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Original Russian Text © E.A. Sulyanova, V.N. Molchanov, N.I. Sorokin, D.N. Karimov, S.N. Sulyanov, B.P. Sobolev, 2009, published in Kristallografiya, 2009, Vol. 54, No. 4, pp. 612–622.

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Sulyanova, E.A., Molchanov, V.N., Sorokin, N.I. et al. Defect structure and ionic conductivity of Ca1 − x Sc x F2 + x (0.02 ≤ x ≤ 0.15) single crystals. Crystallogr. Rep. 54, 572–583 (2009). https://doi.org/10.1134/S1063774509040063

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