Lattice parameter measurement using Le Bail versus structural (Rietveld) refinement: A caution for complex, low symmetry systems
- International Centre for Diffraction Data
- Publication Type:
- Journal article
- Peterson, V. 2005 'Lattice parameter measurement using Le Bail versus structural (Rietveld) refinement: A caution for complex, low symmetry systems', Powder Diffraction, vol. 20, no. 1, pp. 14-17.
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The measurement of lattice parameters using the Le Bail method was shown to be inappropriate for a complex, low symmetry, structure, even with high resolution synchrotron diffraction data. The method failed as a result of ambiguous indexing in the absence of constraints on diffraction intensities, that arise when a structural model is used, combined with the large number of reflections. A caution for the use of the Le Bail and other whole-powder pattern decomposition methods is presented, particularly for high reflection density data.
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