Crystal structure analysis and refinement from powder diffraction data by profile analysis and powls

Abstract

The refinement of crystal structures from powder diffraction data is separated into two independant steps: Profile Fitting and Least Squares Analysis. The method has been applied to the refinement of several crystal structures and has given low R‐values, for example R=0.37%, 1.57%, and 1.76% for silicon, corundum and quartz resp.