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Structural, electronic properties and chemical bonding in protonated lithium metallates Li2−x H x MO3 (M = Ti, Zr, Sn)

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Abstract

Within density functional theory by an ab initio molecular dynamics method (SIESTA code) the features of structural, electronic properties and chemical bonding in lithium metallates Li2MO3 (M = Ti, Zr, Sn) are studied, as well as of their protonated forms Li2−x H x MO3 at all possible H+ → Li+ substitutions. With the use of the calculated crystal orbital overlap populations and the formation energies of Li2−x H x MO3 the most preferred H+ → Li+ substitutions in Li2MO3 metallates are discussed.

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Authors and Affiliations

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

    I. R. Shein, T. A. Denisova, Ya. V. Baklanova & A. L. Ivanovskii

Authors
  1. I. R. Shein
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  2. T. A. Denisova
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  3. Ya. V. Baklanova
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  4. A. L. Ivanovskii
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Correspondence to I. R. Shein.

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Original Russian Text Copyright © 2011 by I. R. Shein, T. A. Denisova, Ya. V. Baklanova, and A. L. Ivanovskii

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Translated from Zhurnal Strukturnoi Khimii, Vol. 52, No. 6, pp. 1081–1089, November–December, 2011.

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Shein, I.R., Denisova, T.A., Baklanova, Y.V. et al. Structural, electronic properties and chemical bonding in protonated lithium metallates Li2−x H x MO3 (M = Ti, Zr, Sn). J Struct Chem 52, 1043–1050 (2011). https://doi.org/10.1134/S0022476611060011

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  • DOI: https://doi.org/10.1134/S0022476611060011

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