X-ray total scattering investigation of Al_0.57Sn_0.43O_1.71 nanoparticles

X-ray pair distribution function (PDF) analysis of Al_0.57Sn_0.43O_1.71, a promising candidate as anode material for Li ion batteries, has been carried out using synchrotron radiation at 60 keV. The average and short-range ordering of nanocrystalline Al_0.57Sn_0.43O_1.71 was investigated both with the traditional Rietveld refinement method and with X-ray PDF analysis. The instrumental parameters of the high-resolution powder diffraction beamline P02.1, Petra III, have been characterized. Reverse Monte Carlo (RMC) refinements based on PDF data indicate that Al substitution induces local distortions around the Al/Sn atoms and that oxygen vacancies, induced by the Al substitution, are mostly located on an anion site around the Al atoms. Additionally, RMC refinements hint at a clustering of Al atoms.