Unit-cell refinement from powder diffraction scans
1981/12/01 by G. S. Pawley · 1,969 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Algorithm #Artificial intelligence #Chemistry #Computer science #Crystal (programming language) #Crystallography #Crystallography and molecular interactions #Diffraction #Geometry #Materials science #Mathematics #Neutron diffraction #Nuclear Physics and Applications #Optics #Physics #Point (geometry) #Powder diffraction #Quality (philosophy) #Resolution (logic) #USable #Unit (ring theory) #X-ray Diffraction in Crystallography
paper · doi:10.1107/s0021889881009618
published in Journal of Applied Crystallography 14(6), 357-361 (Wiley)
openalex publication_date 1981/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
Abstract
A procedure for the refinement of the crystal unit cell from a powder diffraction scan is presented. In this procedure knowledge of the crystal structure is not required, and at the end of the refinement a list of indexed intensities is produced. This list may well be usable as the starting point for the application of direct methods. The problems of least-squares ill-conditioning due to overlapping reflections are overcome by constraints. An example, using decafluorocyclohexene, C 6 F 10 , shows the quality of fit obtained in a case which may even be a false minimum. The method should become more relevant as powder scans of improved resolution become available, through the use of pulsed neutron sources.
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