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

J Synchrotron Radiat. 2013 Jan;20(Pt 1):200-4. doi: 10.1107/S0909049512044007. Epub 2012 Nov 13.

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, GaCl(2).

Publication types

  • Research Support, Non-U.S. Gov't