Rietveld refinement guidelines
TLDR
A set of general guidelines for structure refinement using the Rietveld (whole profile) method has been formulated by the International Union of Crystallography Commission on Powder Diffraction.Abstract:
A set of general guidelines for structure refinement using the Rietveld (whole-profile) method has been formulated by the International Union of Crystallography Commission on Powder Diffraction. The practical rather than the theoretical aspects of each step in a typical Rietveld refinement are discussed with a view to guiding newcomers in the field. The focus is on X-ray powder diffraction data collected on a laboratory instrument, but features specific to data from neutron (both constant-wavelength and time-of-flight) and synchrotron radiation sources are also addressed. The topics covered include (i) data collection, (ii) background contribution, (iii) peak-shape function, (iv) refinement of profile parameters, (v) Fourier analysis with powder diffraction data, (vi) refinement of structural parameters, (vii) use of geometric restraints, (viii) calculation of e.s.d.'s, (ix) interpretation of R values and (x) some common problems and possible solutions.read more
Citations
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Mechanochemistry: opportunities for new and cleaner synthesis
Stuart L. James,Christopher J. Adams,Carsten Bolm,Dario Braga,Paul Collier,Tomislav Friščić,Fabrizia Grepioni,Kenneth D. M. Harris,Geoff Hyett,William Jones,Anke Krebs,James Mack,Lucia Maini,A. Guy Orpen,Ivan P. Parkin,William C. Shearouse,Jonathan W. Steed,Daniel C. Waddell +17 more
TL;DR: Concentrating on recent advances, this article covers industrial aspects, inorganic materials, organic synthesis, cocrystallisation, pharmaceutical aspects, metal complexes, supramolecular aspects and characterization methods.
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Bone structure and formation: A new perspective
Matthew J. Olszta,Xingguo Cheng,Xingguo Cheng,Sang Soo Jee,Rajendra Kumar,Rajendra Kumar,Yi-Yeoun Kim,Michael J. Kaufman,Elliot P. Douglas,Laurie B. Gower +9 more
TL;DR: In this article, the authors proposed a new model to explain how intrafibrillar mineralization of collagen can be achieved during bone formation, which is based on the concept of intra-fibrilar mineralisation, which refers to the fact that growth of the mineral phase is somehow directed by the collagen matrix.
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R factors in Rietveld analysis: How good is good enough?
TL;DR: In this article, it is shown that while the Rietveld error index values indicate a better fit of a model to the data, wrong models with poor quality data may exhibit smaller values error index value than some superb models with very high quality data.
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SnO2: A comprehensive review on structures and gas sensors
Soumen Das,V. Jayaraman +1 more
TL;DR: In this paper, a review of the state-of-the-art work on nanostructures of metal oxides is presented, focusing on the physical and chemical properties of low-dimensional oxide materials.
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Whole powder pattern decomposition methods and applications: A retrospection
TL;DR: The genesis of the modern whole powder pattern decomposition methods (the so-called Pawley and Le Bail methods) is detailed and their importance and domains of application are decoded from the most cited papers citing them.
References
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Journal Article
The Rietveld method
TL;DR: In this paper, the early days of the Rietveld method are described, along with a retrospective view of its application in various areas of physics, such as X-ray and neutron analysis.
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Rietveld refinement of Debye–Scherrer synchrotron X‐ray data from Al2O3
TL;DR: In this paper, the application of the Rietveld refinement technique to synchrotron X-ray data collected from a capillary sample of Al2O3 in Debye-Scherrer geometry is described.
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Ab-initio structure determination of LiSbWO6 by X-ray powder diffraction
TL;DR: In this article, the crystal structure of LiSbWO6 was solved from X-ray powder diffraction data and the structure was refined using Rietveld profile refinement principles.
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Unit-cell refinement from powder diffraction scans
TL;DR: In this paper, a procedure for the refinement of the crystal unit cell from a powder diffraction scan is presented, and at the end of the refinement a list of indexed intensities is produced.
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Correction of intensities for preferred orientation in powder diffractometry: application of the March model
TL;DR: In this paper, the pole-density profile of axially symmetric flat-plate or capillary specimens, composed of effectively rod- or disk-shaped crystallites, can be corrected for preferred orientation with a single pole density profile, and a convenient procedure is to approximate this profile with a function whose variable parameters are fit during least squares structure refinement.