Solving Crystal Structures from Powder Diffraction Data

A. Nørlund Christensen, M. S. Lehmann, Mogens Nielsen

    Research output: Contribution to journalJournal articleResearchpeer-review

    Abstract

    High resolution powder data from both neutron and X-ray (synchrotron) sources have been used to estimate the possibility of direct structure determination from powder data. Two known structures were resolved by direct methods with neutron and X-ray data. With synchrotron X-ray data, the measured range of data was insufficient for a structure analysis, but the R-factor calculations showed the intensities extracted from the profile data to be of acceptable quality. The results were used to estimate the largest structure that might be solved using routine techniques. It was found that the limit would be near twenty atoms in the asymmetric part of a centro-symmetric structure.
    Original languageEnglish
    JournalAustralian Journal of Physics
    Volume38
    Issue number3
    Pages (from-to)497-505
    ISSN0004-9506
    Publication statusPublished - 1985

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