Sestu, M.Navarra, G.Carrero Romero, SergioValvidares, S. M.Aquilanti, G.Pérez López, RafaelFernández Martínez, Alejandro2019-03-142019-03-142017-12M. Sestu, G. Navarra, S. Carrero, S. M. Valvidares, G. Aquilanti, R. Pérez López and A. Fernández Martínez. Whole-nanoparticle atomistic modelling of the schwertmannite structure from total scattering data. Journal of Applied Crystallography, (2017). 50, 1561-1570. ISSN: 1600-5767. DOI https://doi.org/10.1107/S160057671701336X1600-5767http://hdl.handle.net/10272/16089Schwertmannite 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.engAtribución-NoComercial-SinDerivadas 3.0 Españahttp://creativecommons.org/licenses/by-nc-nd/3.0/es/SchwertmanniteIron oxidesStructural modelingSulfatesReverse Monte CarloDebye scatteringEquationPair distribution function analysesjournal articlehttps://doi.org/10.1107/S160057671701336Xopen access