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Structure solution from (high pressure) powder diffraction data

Structure solution from (high pressure) powder diffraction data. workshop preview. Yaroslav Filinchuk SNBL @ ESRF. www.snbl.eu. www.filinchuk.com. Erice , 4 – 14 June 200 9. Powder diffraction with a 2 D detector. Problems of powder diffraction.

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Structure solution from (high pressure) powder diffraction data

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  1. Structure solution from(high pressure)powder diffraction data workshop preview Yaroslav Filinchuk SNBL @ ESRF www.snbl.eu www.filinchuk.com Erice, 4 – 14 June2009

  2. Powder diffraction with a 2Ddetector Problems of powder diffraction Keep this picture in mind when using 1D detectors Y. Filinchuk Erice, 4-14 June 2009

  3. Powder diffraction: needs and posibilities … this was the case of a simple structure and good data • to identify a phase • to attribute data to a known structure type (indexing suffice) • to refine a known structure • to solve it from scratch (ab initio structure solution) • to observe T or P-variation • to monitor a chemical reaction (time resolution) • Combination of all: new phases, transitions, evolution… Data can be good or bad, or in between... Y. Filinchuk Erice, 4-14 June 2009

  4. Essential programs • Fullprof:Rietveld refinement,simulation of powder data, data manipulation and program shell (Winplotr) • Dicvol, Chekcell:indexing rearch for the true cell • FOX:structure solution in the direct space (“trial and errror”) • PowderCell:generation of sub- and superstructures • Platon:search for a true symmetry, for voids, “problems” • Mercury, Diamond: visualization, analysis of coordination polyhedra, ineratomic distances, topology • Databases: International Tables (Vol. А), ICDD, ICSD, … Y. Filinchuk Erice, 4-14 June 2009

  5. Problems tackled • indexing • structure solution from “bad” powder data • using chemical knowledge in solving structures • dealing with severe texture during structure solution • finding higher metric or crystallographic symmetry • refinement by the Rietveld method Y. Filinchuk Erice, 4-14 June 2009

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