Modeling of bulk modulus of A2BX6 cubic crystals (A = K, Cs, Rb, TI, NH4; B = tetravalent cation; X = F, Cl, Br, I) using semi-empirical model.

Semi-empirical relation was used to predict bulk modulus of defective perovskites A 2 BX 6 cubic crystals. [Display omitted] • Semi-empirical relation was used to predict bulk modulus of defective perovskites. • This relation relates lattice constant and product of ionic charges. • The linear regression is used to relate lattice constant and product of ionic charges with bulk modulus. • The calculated bulk moduli differ at average of 3% from available values in literature. In this work, a semi-empirical relation was elaborated in terms of lattice constant (a ∘) and product of ionic charges (Z a Z b Z x) for the calculation of bulk moduli (in GPa) of A 2 BX 6 (A: large cation, B: transition metal and X: halide anions) structured materials. Z a Z b Z x and a ∘ were related through bulk moduli through linear regression. These two parameters yield a straight regression line, when plotted but fall on different positions due the variation in bulk moduli values. The calculated values of bulk moduli (reflecting elastic characteristics) are in close agreement with the other available values. As, these values are only differing by average of 3% from values in the literature. Moreover, the regression resulted in good values of correlation coefficient (R = 0.77) and Probability (P = 0.001). These all show the accuracy and reliability of the current work. The technique adopted in this work will be helpful to material scientists for finding new materials with preferred elastic characteristics among structurally similar materials, also the calculated data will act as a reference for upcoming investigation of the studied compounds. [ABSTRACT FROM AUTHOR]