Whole-nanoparticle atomistic modeling of the schwertmannite structure from total scattering data

摘要: Schwertmannite is a poorly crystalline nanometric iron sulfate oxyhydroxide. This mineral shows structural variability under different environments. Because of that, the determination its structure and, consequently, physical–chemical properties quite challenging. article presents detailed investigation schwertmannite conducted approaches: X-ray absorption spectroscopy, Rietveld refinement, and combined reverse Monte Carlo Debye function analysis whole nanoparticle structure. The model presented here is, to auhors' knowledge, most complete so far reported.