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Article

Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses

1
Department of Geoscience, University of Wisconsin–Madison, Madison, WI 53706, USA
2
USRA Lunar and Planetary Institute, 3600 Bay Area Boulevard, Houston, TX 77058, USA
3
ARES, NASA Johnson Space Center, 2101 NASA Parkway, Houston, TX 77058, USA
4
Earth and Environmental Sciences Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
5
Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
*
Author to whom correspondence should be addressed.
Academic Editors: Emanuela Schingaro and Hans-Rudolf Wenk
Minerals 2021, 11(3), 272; https://doi.org/10.3390/min11030272
Received: 27 January 2021 / Revised: 23 February 2021 / Accepted: 4 March 2021 / Published: 7 March 2021
(This article belongs to the Special Issue 10th Anniversary of Minerals: Frontiers of Mineral Science)
The crystal structure of moganite from the Mogán formation on Gran Canaria has been re-investigated using high-resolution synchrotron X-ray diffraction (XRD) and X-ray/neutron pair distribution function (PDF) analyses. Our study for the first time reports the anisotropic atomic displacement parameters (ADPs) of a natural moganite. Rietveld analysis of synchrotron XRD data determined the crystal structure of moganite with the space group I2/a. The refined unit-cell parameters are a = 8.7363(8), b = 4.8688(5), c = 10.7203(9) Å, and β = 90.212(4)°. The ADPs of Si and O in moganite were obtained from X-ray and neutron PDF analyses. The shapes and orientations of the anisotropic ellipsoids determined from X-ray and neutron measurements are similar. The anisotropic ellipsoids for O extend along planes perpendicular to the Si-Si axis of corner-sharing SiO4 tetrahedra, suggesting precession-like movement. Neutron PDF result confirms the occurrence of OH over some of the tetrahedral sites. We postulate that moganite nanomineral is stable with respect to quartz in hypersaline water. The ADPs of moganite show a similar trend as those of quartz determined by single-crystal XRD. In short, the combined methods can provide high-quality structural parameters of moganite nanomineral, including its ADPs and extra OH position at the surface. This approach can be used as an alternative means for solving the structures of crystals that are not large enough for single-crystal XRD measurements, such as fine-grained and nanocrystalline minerals formed in various geological environments. View Full-Text
Keywords: moganite; quartz; anisotropic atomic displacement parameter; synchrotron X-ray diffraction; neutron scattering; pair distribution function analysis; Rietveld refinement; nanomineral moganite; quartz; anisotropic atomic displacement parameter; synchrotron X-ray diffraction; neutron scattering; pair distribution function analysis; Rietveld refinement; nanomineral
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MDPI and ACS Style

Lee, S.; Xu, H.; Xu, H.; Neuefeind, J. Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses. Minerals 2021, 11, 272. https://doi.org/10.3390/min11030272

AMA Style

Lee S, Xu H, Xu H, Neuefeind J. Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses. Minerals. 2021; 11(3):272. https://doi.org/10.3390/min11030272

Chicago/Turabian Style

Lee, Seungyeol, Huifang Xu, Hongwu Xu, and Joerg Neuefeind. 2021. "Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses" Minerals 11, no. 3: 272. https://doi.org/10.3390/min11030272

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