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Whole‐nanoparticle atomistic modeling of the schwertmannite structure from total scattering data
Author(s) -
Sestu M.,
Navarra G.,
Carrero S.,
Valvidares S. M.,
Aquilanti G.,
Pérez-Lopez R.,
Fernandez-Martinez A.
Publication year - 2017
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s160057671701336x
Subject(s) - schwertmannite , nanoparticle , materials science , monte carlo method , chemistry , rietveld refinement , reverse monte carlo , crystallography , crystal structure , nanotechnology , adsorption , mathematics , neutron diffraction , statistics , goethite
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.