Powder diffraction: the new automatic least-squares Fourier recycling procedure inEXPO2005

Abstract

The Rietveld method is the most widely used approach for refining crystal structures from powder diffraction patterns. It requires sufficiently accurate structure models and user skill. A method is described which is often able to complete and refine a structure model by using an automatic least-squares procedure applicable to reflection integrated intensities. A weighting scheme has been devised that is capable of taking into account the lower accuracy of the estimates of the overlapping reflections.