Modeling of lattice constant and their relations with ionic radii and electronegativity of constituting ions of A2XY6 cubic crystals (A=K, Cs, Rb, Tl; X=tetravalent cation, Y=F, Cl, Br, I) |
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Authors: | MG Brik IV Kityk |
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Institution: | aInstitute of Physics, University of Tartu, Riia 142, Tartu 51014, Estonia;bElectrical Engineering Department, Cz?stochowa University Technology, Armii Krajowej 17, Cz?stochowa, Poland |
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Abstract: | In the present paper a new empirical model is proposed to describe and predict the lattice constants for a series of cubic crystals, all of which have the A2XY6 composition (A=K, Cs, Rb, Tl; X=tetravalent cation, Y=F, Cl, Br, I). The model is based on a thorough analysis of structural properties of 85 representative crystals from this group. It was shown that the lattice constant is a linear function of the ionic radii and electronegativity of the constituting ions. A simple empirical equation was obtained as a result of the performed analysis. It gives very good agreement between the experimental and modeled values of the lattice parameters, with an average error of 1.05%. The developed approach can be efficiently used for a simple, fast, and reliable prediction of lattice constants and interionic distances in isostructural materials having a similar composition. |
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Keywords: | A Inorganic compounds D Crystal structure |
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