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

Lee, Seungyeol; Xu, Huifang

doi:10.3390/min10020124

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

Journal Article · 31 January 2020 · Minerals

DOI: https://doi.org/10.3390/min10020124 · OSTI ID:1606445

^[1];

^[2]

Univ. of Wisconsin, Madison, WI (United States); USRA Lunar and Planetary Inst., Houston, TX (United States); ARES, Houston, TX (United States)
Univ. of Wisconsin, Madison, WI (United States)

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.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: NASA Astrobiology Inst.; National Science Foundation; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1606445

Journal Information:: Minerals, Journal Name: Minerals Journal Issue: 2 Vol. 10; ISSN MBSIBI; ISSN 2075-163X

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: ENGLISH

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synchrotron radiation
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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

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