Crystal structure solution from experimentally determined atomic pair distribution functions

An extension of the Liga algorithm for structure solution from atomic pair distribution functions (PDFs), to handle periodic crystal structures with multiple elements in the unit cell, is described. The procedure is performed in three separate steps. First, pair distances are extracted from the expe...

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Veröffentlicht in:	Journal of applied crystallography 2010-06, Vol.43 (3), p.623-629
Hauptverfasser:	Juhás, P., Granlund, L., Gujarathi, S. R., Duxbury, P. M., Billinge, S. J. L.
Format:	Artikel
Sprache:	eng
Schlagworte:	ALGORITHMS ATOMIC RADII Atomic structure Atoms & subatomic particles CALCULATION METHODS Convergence CRYSTAL STRUCTURE crystal structure solution Crystallography DISTRIBUTION FUNCTIONS Liga algorithm MATERIALS SCIENCE MATHEMATICAL METHODS AND COMPUTING pair distribution functions Portable document format Research methodology synchrotron radiation Synchrotrons X-rays
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