کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1516731 | 1511567 | 2011 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: 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) 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)](/preview/png/1516731.png)
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.
► Structural properties of the A2XY6 cubic crystals were thoroughly analyzed.
► Relations among the lattice constant, ionic radii, and electronegativity derived.
► Excellent agreement between predicted and experimental lattice constants reached.
► Derived relation can predict lattice constants of new materials from this group.
Journal: Journal of Physics and Chemistry of Solids - Volume 72, Issue 11, November 2011, Pages 1256–1260