Model-independent structure factors from powder X-ray diffraction: a novel approach

Journal of Synchrotron Radiation
Tine StraasøJens Als-Nielsen

Abstract

Under the experimental condition that all Bragg peaks in a powder X-ray diffraction (PXRD) pattern have the same shape, one can readily obtain the Bragg intensities without fitting any parameters. This condition is fulfilled at the P02.1 beamline at PETRA III using the seventh harmonic from a 23 mm-period undulator (60 keV) at a distance of 65 m. For grain sizes of the order of 1 µm, the Bragg peak shape in the PXRD is entirely determined by the diameter of the capillary containing the powder sample and the pixel size of the image plate detector, and consequently it is independent of the scattering angle. As an example, a diamond powder has been chosen and structure factors derived which are in accordance with those calculated from density functional theory methods of the WIEN2k package to within an accuracy that allows a detailed electron density analysis.

References

Jul 12, 1993·Physical Review Letters·R DippelA M Bradshaw
Dec 21, 2006·Acta Crystallographica. Section A, Foundations of Crystallography·Eiji NishiboriMakoto Sakata
Jun 18, 2010·Acta Crystallographica. Section A, Foundations of Crystallography·H SvendsenB B Iversen
Aug 26, 2011·The Journal of Physical Chemistry. a·A FischerB B Iversen
Dec 21, 2012·Journal of Synchrotron Radiation·Tine StraasøJens Als-Nielsen
Jan 15, 2014·Acta Crystallographica. Section A, Foundations and Advances·Niels BindzusBo B Iversen

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Citations

Dec 25, 2015·Acta Crystallographica. Section A, Foundations and Advances·Nanna WahlbergBo Brummerstedt Iversen
May 2, 2015·Journal of Synchrotron Radiation·Ann-Christin DippelHermann Franz
May 23, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Juliane SchottThorsten Stumpf
Aug 2, 2017·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Kasper TolborgBo B Iversen

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