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DetOx: a program for determining anomalous scattering factors of mixed-oxidation-state species
Karim J Sutton1, Sarah A Barnett, Kirsten E Christensen
1Chemical Crystallography, Chemistry Research Laboratory, Mansfield Road, University of Oxford, Oxford OX1 3TA, UK.
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).
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