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

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