How to find crystal structure from xrd data for a compound?
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The JCPDS pdf-database aims to contain all published powder diffraction pattern as well as patterns calculated from all known crystal structures. Thus, if it is truly a compound not in the data base (not, e.g., a mixture of two compounds), it would be a new compound. Thus one has to apply the normal toolset for structure determination from powder. First, taking a high-quality diffraction pattern (high resolution, low background, no systematic errors). Second, indexing the Bragg peaks using appropriate software (e.g. N-Treor), also determining the possible space-groups. Third, chemical composition analysis. Fourth, structure determination with one of the many available methods.
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