Modeling of lattice constant and their relations with ionic radii and electronegativity of constituting ions of AXY cubic crystals (A=K, Cs, Rb, Tl; X=tetravalent cation, Y=F, Cl, Br, I)
Résumé
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 AXY 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 not exceeding 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.
Origine : Fichiers produits par l'(les) auteur(s)
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