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Title: Using Complementary Methods of Synchrotron Radiation Powder Diffraction and Pair Distribution Function to Refine Crystal Structures with High Quality Parameters—A Review

Abstract

Determination of the atomic-scale structures of certain fine-grained minerals using single-crystal X-ray diffraction (XRD) has been challenging because they commonly occur as submicron and nanocrystals in the geological environment. Synchrotron powder diffraction and scattering techniques are useful complementary methods for studying this type of minerals. In this review, we discussed three example studies investigated by combined methods of synchrotron radiation XRD and pair distribution function (PDF) techniques: (1) low-temperature cristobalite; (2) kaolinite; and (3) vernadite. Powder XRD is useful to determine the average structure including unit-cell parameters, fractional atomic coordinates, occupancies and isotropic atomic displacement parameters. X-ray/Neutron PDF methods are sensitive to study the local structure with anisotropic atomic displacement parameters (ADP). The results and case studies suggest that the crystal structure and high-quality ADP values can be obtained using the combined methods. The method can be useful to characterize crystals and minerals that are not suitable for single-crystal XRD.

Authors:
ORCiD logo [1]; ORCiD logo [2]
  1. Univ. of Wisconsin, Madison, WI (United States); USRA Lunar and Planetary Inst., Houston, TX (United States); ARES, Houston, TX (United States)
  2. Univ. of Wisconsin, Madison, WI (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF); NASA Astrobiology Inst.
OSTI Identifier:
1606445
Grant/Contract Number:  
AC02-06CH11357; EAR-1530614; N07-5489
Resource Type:
Accepted Manuscript
Journal Name:
Minerals
Additional Journal Information:
Journal Volume: 10; Journal Issue: 2; Journal ID: ISSN 2075-163X
Publisher:
MDPI
Country of Publication:
United States
Language:
ENGLISH
Subject:
58 GEOSCIENCES; synchrotron radiation; X-ray diffraction; neutron scattering; rietveld refinement; pair distribution function analysis; low-cristobalite; kaolinite; vernadite

Citation Formats

Lee, Seungyeol, and Xu, Huifang. Using Complementary Methods of Synchrotron Radiation Powder Diffraction and Pair Distribution Function to Refine Crystal Structures with High Quality Parameters—A Review. United States: N. p., 2020. Web. https://doi.org/10.3390/min10020124.
Lee, Seungyeol, & Xu, Huifang. Using Complementary Methods of Synchrotron Radiation Powder Diffraction and Pair Distribution Function to Refine Crystal Structures with High Quality Parameters—A Review. United States. https://doi.org/10.3390/min10020124
Lee, Seungyeol, and Xu, Huifang. Fri . "Using Complementary Methods of Synchrotron Radiation Powder Diffraction and Pair Distribution Function to Refine Crystal Structures with High Quality Parameters—A Review". United States. https://doi.org/10.3390/min10020124. https://www.osti.gov/servlets/purl/1606445.
@article{osti_1606445,
title = {Using Complementary Methods of Synchrotron Radiation Powder Diffraction and Pair Distribution Function to Refine Crystal Structures with High Quality Parameters—A Review},
author = {Lee, Seungyeol and Xu, Huifang},
abstractNote = {Determination of the atomic-scale structures of certain fine-grained minerals using single-crystal X-ray diffraction (XRD) has been challenging because they commonly occur as submicron and nanocrystals in the geological environment. Synchrotron powder diffraction and scattering techniques are useful complementary methods for studying this type of minerals. In this review, we discussed three example studies investigated by combined methods of synchrotron radiation XRD and pair distribution function (PDF) techniques: (1) low-temperature cristobalite; (2) kaolinite; and (3) vernadite. Powder XRD is useful to determine the average structure including unit-cell parameters, fractional atomic coordinates, occupancies and isotropic atomic displacement parameters. X-ray/Neutron PDF methods are sensitive to study the local structure with anisotropic atomic displacement parameters (ADP). The results and case studies suggest that the crystal structure and high-quality ADP values can be obtained using the combined methods. The method can be useful to characterize crystals and minerals that are not suitable for single-crystal XRD.},
doi = {10.3390/min10020124},
journal = {Minerals},
number = 2,
volume = 10,
place = {United States},
year = {2020},
month = {1}
}

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