A correction for anisotropic line broadening due to structural defects in powder diffraction structure analysis

Abstract

An anisotropic line-broadening correction allowing for the presence of structural defects in crystals is developed for powder diffraction full-profile structure analysis. The approach is based on the statistical consideration of diffraction from a crystal composed of two types of unit cells differing in atomic arrangement and/or content, but not in shape and size. The correction is incorporated into a computer program for powder diffraction structural analysis. The application of this correction in crystal structure investigations oftrans- and β-trans-[Pd(NH3)2X2] (X= Cl, Br, I) overcame the problem of selective anisotropic peak broadening and allowed precise and self-consistent information about the structure and the microstructure of these compounds to be obtained.