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Crystal and Electronic Structures of Alluaudite-Type Double Molybdates of Scandium and Indium

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Abstract

Double molybdates of indium and scandium with alluaudite structure are prepared by the solid-phase synthesis method. The crystal structure of the indium containing compound is refined and optical characteristics of Na5R(Mo04)4(R = Sc, In) are determined. Electronic structures of Na5R(Mo04)4(R = Sc, In) molybdates are studied within the ab initio method taking account of Na/Sc(In) positional disordering. Calculations of the imaginary part of dielectric function predict the optical gap of ~3.8 eV, in accordance with absorption spectroscopy data. It is established that formation energy of sodium vacancies strongly depends on sodium position and Sc(In) concentration. As a result, various diffusion mechanisms may be activated in alluaudite-type compounds with high and low contents of metal R.

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Funding

This work was supported by the RSF project No. 18-12-00395.

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Authors and Affiliations

  1. Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg, Russia

    D. V. Suetin, Ya. V. Baklanova, N. I. Medvedeva & T. A. Denisova

  2. Skolkovo Institute of Science and Technology, Moscow, Russia

    A. A. Savina

  3. The Baikal Institute of Nature Management, Siberian Branch, Russian Academy of Sciences, Ulan-Ude, Russia

    A. A. Savina & E. G. Khaykina

  4. Ural Federal University, Ekaterinburg, Russia

    E. D. Pletneva

Authors
  1. D. V. Suetin
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  2. Ya. V. Baklanova
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  3. N. I. Medvedeva
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  4. A. A. Savina
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  5. E. G. Khaykina
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  6. E. D. Pletneva
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  7. T. A. Denisova
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Corresponding author

Correspondence to Ya. V. Baklanova.

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Conflict of Interests

The authors declare that they have no conflict of interests.

Russian Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 12, pp. 1949-1958.

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Suetin, D.V., Baklanova, Y.V., Medvedeva, N.I. et al. Crystal and Electronic Structures of Alluaudite-Type Double Molybdates of Scandium and Indium. J Struct Chem 60, 1868–1876 (2019). https://doi.org/10.1134/S0022476619120023

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  • DOI: https://doi.org/10.1134/S0022476619120023

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