The limits to the determination of crystal structure from powder X-ray diffraction data

Here a theoretical attempt is made to define the limits of the determination of crystal structure from standard X-ray powder diffraction data, the results are corroborated with experimental examples. It is shown that the cell-volume is the main limiting factor, while the symmetry of the crystal metric in the pattern, the lack of evidence of the twin effects and the low accuracy of the intensity data are inherent: to the technique and hinder the crystal structure determination, Peak broadening produced by the sample-dependent contributions increases this bound.