RT Journal Article
T1 Whole-nanoparticle atomistic modelling of the schwertmannite structure from total scattering data
A1 Sestu, M.
A1 Navarra, G.
A1 Carrero Romero, Sergio
A1 Valvidares, S. M.
A1 Aquilanti, G.
A1 Pérez López, Rafael
A1 Fernández Martínez, Alejandro
AB 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.
PB International Union of Crystallography
SN 1600-5767
YR 2017
FD 2017-12
LK http://hdl.handle.net/10272/16089
UL http://hdl.handle.net/10272/16089
LA eng
NO M. 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/S160057671701336X
NO This work has been supported by a grant from Labex OSUG@2020 (Investissements d'avenir - ANR10 LABX56). SC was partially funded by a 'Nano Espagne' fellowship (Campus France).
DS Repositorio Institucional de la Universidad de Huelva
RD 31 may 2026