Journal
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Volume 72, Issue 11, Pages 1256-1260Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2011.07.016
Keywords
Inorganic compounds; Crystal structure
Funding
- Internationalization Programme DoRa
- Doctoral Studies European Social Fund
Ask authors/readers for more resources
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 A(2)XY(6) 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. (C) 2011 Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available