Powder pattern indexing with the dichotomy method
2004/09/11 by Ali Boultif, D. Louër, Daniel Louër · 1,440 citations
Chemistry · Materials Science · Mathematics · #Algorithm #Chemistry #Computer science #Crystal structure #Crystallization and Solubility Studies #Crystallography #Crystallography and molecular interactions #Diffraction #Materials science #Mathematics #Monoclinic crystal system #Optics #Physics #Position (finance) #Powder diffraction #Triclinic crystal system #X-ray Diffraction in Crystallography
paper · doi:10.1107/s0021889804014876
published in Journal of Applied Crystallography 37(5), 724-731 (Wiley)
openalex publication_date 2004/09/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
Abstract
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 DICVOL 04 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 Å 3 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.
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