Journal
COMMUNICATIONS CHEMISTRY
Volume 3, Issue 1, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/s42004-020-0269-2
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Funding
- E.R.C. [279705, 788144]
- E.P.S.R.C. [EP/G004528/2]
- National Science Foundation [EAR-1451996, CAREER-1652237]
- Virginia Tech National Center for Earth and Environmental Nanotechnology Infrastructure (NanoEarth, NSF) [1542100]
- U.S. Department of Energy (DOE), the DOE BES Geosciences [DE-FG02-06ER15786]
- DOE Office of Science [DE-AC02-06CH11357]
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Ferrihydrite is one of the most important iron-containing minerals on Earth. Yet determination of its atomic-scale structure has been frustrated by its intrinsically poor crystallinity. The key difficulty is that physically-different models can appear consistent with the same experimental data. Using X-ray total scattering and a nancomposite reverse Monte Carlo approach, we evaluate the two principal contending models-one a multi-phase system without tetrahedral iron(III), and the other a single phase with tetrahedral iron(III). Our methodology is unique in considering explicitly the complex nanocomposite structure the material adopts: namely, crystalline domains embedded in a poorly-ordered matrix. The multi-phase model requires unphysical structural rearrangements to fit the data, whereas the single-phase model accounts for the data straightforwardly. Hence the latter provides the more accurate description of the short- and intermediate-range order of ferrihydrite. We discuss how this approach might allow experiment-driven (in)validation of complex models for important nanostructured phases beyond ferrihydrite. Although a geologically important mineral, the atomic-scale structure of ferrihydrite remains unresolved. Here the authors combine X-ray total scattering and reverse Monto Carlo to evaluate the two principal contending models, explicitly considering the material's complex nanocomposite structure.
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