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Relationship between the rotation angles of octahedra and bond-strength energy in crystals with perovskite structure

  • Theory of Crystal Structures
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Abstract

The dependence of the strain energy of anion-cation bonds on the sum Ψ2 of squares of the angles of ordered rotations of octahedra around the coordinate axes of the reduced cell has been determined for ABX 3 compounds with perovskite structure in the two-particle approximation. A relation determining the change in the thermodynamic Gibbs potential with allowance for the change in the bond-strain energy in the dependence on Ψ2 is proposed. An expression for the equilibrium value of Ψ2 as a function of the bond-strain energy and temperature is obtained. Analysis of Ψ2 is performed for a homologous series of LnVO3, LnFeO3, and LnAlO3 compounds (Ln are rare earth elements) and a series of CaBO 3 and SrBO3 compounds has been performed. It is shown that the calculated values of Ψ2 for each of these series of compounds are in agreement with the values experimentally obtained from the structural data. The transition temperatures of the compounds belonging to the series studied into the cubic phase are estimated and compared with the experimental data.

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Authors and Affiliations

  1. Joint Institute of Solid-State and Semiconductor Physics, National Academy of Sciences of Belarus, ul. Petrusya Brovki 17, Minsk, 220072, Belarus

    N. M. Olekhnovich

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Original Russian Text © N.M. Olekhnovich, 2007, published in Kristallografiya, 2007, Vol. 52, No. 5, pp. 789–797.

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Olekhnovich, N.M. Relationship between the rotation angles of octahedra and bond-strength energy in crystals with perovskite structure. Crystallogr. Rep. 52, 759–767 (2007). https://doi.org/10.1134/S106377450705001X

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  • DOI: https://doi.org/10.1134/S106377450705001X

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