Tables for
Volume H
Powder diffraction
Edited by C. J. Gilmore, J. A. Kaduk and H. Schenk

International Tables for Crystallography (2018). Vol. H, ch. 3.5, p. 286

Section Supporting indexing and space-group determination

A. Le Baila*

aUniversité du Maine, Institut des Molécules et Matériaux du Mans, UMR CNRS 6283, Avenue Olivier Messiaen, 72085 Le Mans Cedex 9, France
Correspondence e-mail: Supporting indexing and space-group determination

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As they yield the smallest possible profile Rp and Rwp factors (smaller than from the Rietveld method, which is limited by the crystal-structure refinement), the Pawley and Le Bail methods provide strong support for both the proposed indexing and the determination of the space group. Some computer programs provide an automated suggestion for the latter. This support is needed to show that it is worth attempting to solve the structure. Once the structure is solved, the structure constraint will remove the ambiguity between intensities of close Bragg peaks and necessarily improve the quality of the cell parameters. If the structure is already known, the best approach is the Rietveld method. There is a progression in the precision of the refined cell parameters from the lowest level (least squares from individually extracted peak positions) to a medium level (WPPD with cell restraint) to the highest possible level (Rietveld, adding the structure constraint). With both Pawley and Le Bail methods, the fit quality is checked using agreement factors which are the same as with the Rietveld method: Rp and Rwp (moreover, a careful visual check is recommended). The reliabilities relative to the structure (RB and RF), which can still be calculated, are meaningless (WPPD programs tending to obtain a value close to zero for both of them).

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