DetOx: A program for determining anomalous scattering factors of mixed-oxidation-state species

Abstract

Overlapping absorption edges will occur when an element is present in multiple oxidation states within a material. DetOx is a program for partitioning overlapping X-ray absorption spectra into contributions from individual atomic species and computing the dependence of the anomalous scattering factors on X-ray energy. It is demonstrated how these results can be used in combination with X-ray diffraction data to determine the oxidation state of ions at specific sites in a mixed-valance material, GaCl2. © 2013 International Union of Crystallography Printed in Singapore-all rights reserved.