Coupling Rietveld refinement of X-ray diffraction data and reverse Monte Carlo analysis of extended X-ray absorption fine structure spectra

Abstract Extended X-ray absorption fine structure (EXAFS) spectra contain information about the local, molecular type structure, whereas (X-ray) diffraction (XRD) data reveal the periodic structure or long-range order (crystal structure) of materials. Variations in local and periodic structure greatly influence materials properties and related applications. However, data analysis often is performed independently for EXAFS spectra and diffraction data even if measured simultaneously. We show that it is possible to couple both Reverse Monte Carlo (RMC) analysis of EXAFS spectra and Rietveld refinement of diffraction data by mapping structural parameters consistently and applying a feedback algorithm between both refinement paths. This method is applied to EXAFS and XRD data of nanocrystalline tin dioxide (SnO 2 ) with a crystallite size of 6 nm as model system and compared to independent data analysis of diffraction and EXAFS data as well as a simultaneous analysis using the Debye scattering equation (DSE) for diffraction. Graphical abstract