Refining structures against reflection rank: An alternative metric for electron crystallography.

Abstract

A new metric is proposed to improve the fidelity of structures refined against precession electron diffraction data. The inherent dynamical nature of electron diffraction ensures that direct refinement of recorded intensities against structure factor amplitudes can be prone to systematic errors. Here we show that the relative intensity of precessed reflections, their rank, can be used as an alternative metric for refinement. Experi- mental data from erbium pyrogermanate shows that applying precession reduces the dynamical transfer of intensity between reflections and hence stabilises their rank, enabling accurate and reliable structural refinements. This approach is then applied successfully to an unknown structure of an oxygen-deficient bismuth manganite result- ing in a refined structural model that is similar to a calcium analogue.