Simulation of diffraction patterns for Ruddlesden–Popper (RP) tetragonal structures with RP faults

Abstract

A theoretical analysis of diffraction patterns was performed for two representatives of layered perovskite-type tetragonal phases of the Ruddlesden–Popper series (RP) with the general formula A n+1 B n O3n+1 (n = 1, 2), which contain RP faults (layer alternation defects) in a wide range of concentrations. The results of theoretical calculations can be used in the future for correct interpretation of X-ray powder diffraction experimental data and for quantitative estimation of the deviation from stoichiometry and structural perfection of this type of compound.