Indexing of powder diffraction patterns for low-symmetry lattices by the successive dichotomy method

Abstract

The dichotomy method for indexing powder diffraction patterns for low-symmetry lattices is studied in terms of an optimization of bound relations used in the comparison of observed data with the calculated patterns generated at each level of the analysis. A rigorous mathematical treatment is presented for monoclinic and triclinic cases. A new program, DICVOL 91, has been written, working from the cubic end of the symmetry sequence to triclinic lattices. The search of unit cells is exhaustive within input parameter limits, although a few restrictions for the hkl indices of the first two diffraction lines have been introduced in the study of triclinic symmetry. The efficiency of the method has been checked by means of a large number of accurate powder data, with a very high success rate. Calculation times appeared to be quite reasonable for the majority of examples, down to monoclinic symmetry, but were less predictable for triclinic cases. Applications to all symmetries, including cases with a dominant zone, are discussed.