Lattice symmetry relaxation as a cause for anisotropic line broadening and peak shift in powder diffraction.

In powder diffraction, lattice symmetry relaxation causes a peak to split into several components which are not resolved if the degree of desymmetrization is small (pseudosymmetry). Here the equations which rule peak splitting are elaborated for the six minimal symmetry transitions, showing that the resulting split peaks are generally broader and asymmetric, and suffer an hkl‐dependent displacement with respect to the high‐symmetry parent peak. These results will be of help in Rietveld refinement of pseudosymmetric structures where an exact interpretation of peak deformation is required. [ABSTRACT FROM AUTHOR]