Abstract: This work investigated the capability of quantitative laboratory X-ray Absorption Fine Structure Spectroscopy (lab-XAFS) via Linear Combination Fitting (LCF) of reference spectra in comparison with quantitative X-ray diffraction (XRD) and Mössbauer spectroscopy. While lab-XAFS already show good results when performing LCF with significant different spectra of the species to be identified, the method is challenging when the reference spectra and possibly species in the sample are very similar as it is the case for α-Fe2O3, γ- Fe2O3 and Fe3O4. For this investigation an iron oxide mineral with origin from Mexico (here named Mexican Magnetite) with different iron oxide phases was used and measured using all three methods.
This data set contains the raw data of the work “Can laboratory-based XAFS compete with XRD and Mössbauer spectroscopy as a tool for quantitative species analysis? Critical evaluation using the example of a natural iron ore” of XAFS, XRD and Mössbauer measurements. This includes XAFS, Mössbauer and XRD spectra of the reference materials α-Fe2O3, Fe3O4 and the sample Mexican magnetite, the XAFS spectra of the reference material γ- Fe2O3 and the XAFS, XRD and Mössbauer spectra of three different α-Fe2O3/Fe3O4 mixtures.