Powder pattern indexing with the dichotomy method
Journal of Applied Crystallography
Volume 37, Issue 5, pages 724–731, October 2004
How to Cite
Boultif, A. and Louër, D. (2004), Powder pattern indexing with the dichotomy method. Jnl Applied Crystallography, 37: 724–731. doi: 10.1107/S0021889804014876
- successive dichotomy algorithm;
- computer programs;
- powder pattern indexing.
The efficiency of the successive dichotomy method for powder diffraction pattern indexing [Louër & Louër (1972). J. Appl. Cryst. 5, 271–275] has been proved over more than 30 years of usage. Features implemented in the new version of the computer program DICVOL04 include (i) a tolerance to the presence of impurity (or inaccurately measured) diffraction lines, (ii) a refinement of the `zero-point' position, (iii) a reviewing of all input lines from the solution found from, generally, the first 20 lines, (iv) a cell analysis, based on the concept of the reduced cell, to identify equivalent monoclinic and triclinic solutions, and (v) an optional analysis of input powder data to detect the presence of a significant `zero-point' offset. New search strategies have also been introduced, e.g. each crystal system is scanned separately, within the input volume limits, to limit the risk of missing a solution characterized by a metric lattice singularity. The default values in the input file have been extended to 25 Å for the linear parameters and 2500 Å3 for the cell volume. The search is carried out exhaustively within the input parameter limits and the absolute error on peak position measurements. Many tests with data from the literature and from powder data of pharmaceutical materials, collected with the capillary technique and laboratory monochromatic X-rays, have been performed with a high success rate, covering all crystal symmetries from cubic to triclinic. Some examples reported as `difficult' cases are also discussed. Additionally, a few recommendations for the correct practice of powder pattern indexing are reported.