Whole‐nanoparticle atomistic modeling of the schwertmannite structure from total scattering data. Issue 6 (20th October 2017)

• Record Type: Journal Article
• Authors: Sestu, M.; Navarra, G.; Carrero, S.; Valvidares, S. M.; Aquilanti, G.; Pérez-Lopez, R.; Fernandez-Martinez, A.
• Is Part Of: Journal of applied crystallography. Volume 50:Issue 6(2017)
• Page Start: 1617
• Page End: 1626
• Publication Date: 2017-10-20
• Subjects: schwertmannite -- iron oxides -- structural modeling -- sulfates -- reverse Monte Carlo -- Debye scattering equation -- pair distribution function analyses; Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S160057671701336X
• Languages: English
• ISSNs: 0021-8898

Abstract

Abstract : 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. Abstract : 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.