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Electronic structure and quadrupole interactions in triple molybdates Li2M3Al(MoO4)4, M = Cs, Rb

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Abstract

Within the density functional theory the electronic structure of triple molybdates Li2M3Al(MoO4)4, where M = Cs, Rb, is studied for the first time. It is found that all molybdates studied belong to wide band insulators with a band gap of ~4 eV. Quadrupole frequencies and asymmetry parameters of the electric field gradient near magnetic 7Li, 27Al, 87Rb, and 133Cs nuclei are calculated and experimental NMR spectra are interpreted.

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Authors and Affiliations

  1. Eltsin Ural Federal University, Ekaterinburg, Russia

    V. N. Seleznev

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

    N. I. Medvedeva, T. A. Denisova & R. D. Nevmyvako

  3. Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Ekaterinburg, Russia

    A. L. Buzlukov

  4. Baikal Institute of Nature Management, Russian Academy of Sciences, Ulan-Ude, Russia

    Yu. M. Kadyrova

  5. Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

    S. F. Solodovnikov

  6. Novosibirsk National State Research University, Novosibirsk, Russia

    S. F. Solodovnikov

Authors
  1. V. N. Seleznev
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  2. N. I. Medvedeva
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  3. T. A. Denisova
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  4. R. D. Nevmyvako
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  5. A. L. Buzlukov
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  6. Yu. M. Kadyrova
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  7. S. F. Solodovnikov
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Corresponding author

Correspondence to N. I. Medvedeva.

Additional information

Devoted to the 80th anniversary of Professor S. P. Gabuda

Translated from Zhurnal Strukturnoi Khimii, Vol. 57, No. 2, pp. 292-297, March-April, 2016.

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Seleznev, V.N., Medvedeva, N.I., Denisova, T.A. et al. Electronic structure and quadrupole interactions in triple molybdates Li2M3Al(MoO4)4, M = Cs, Rb. J Struct Chem 57, 275–280 (2016). https://doi.org/10.1134/S0022476616020050

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  • DOI: https://doi.org/10.1134/S0022476616020050

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