Rietveld refinement guidelines

McCusker, Lynne B.; Dreele, Robert B. Von; Cox, D. E.; Louër, D.; Scardi, Paolo

doi:10.1107/s0021889898009856

Cited by 1,888 publications

(1,081 citation statements)

References 32 publications

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“…It should be strongly encouraged to include all measured data as well as all details of a refinement with any published result so that others may judge for themselves the quality of a fit. 96 …”

Section: Analysis Of Powdersmentioning

confidence: 99%

Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations

et al. 2017

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ABSTRACT:Recently, there has been an explosive growth in research based on hybrid lead-halide perovskites for photovoltaics owing to rapid improvements in efficiency. The advent of these materials for solar applications has led to widespread interest in understanding the key enabling properties of these materials. This has resulted in renewed interest in related compounds and a search for materials that may replicate the defect-tolerant properties and long lifetimes of the hybrid lead-halide perovskites. Given the rapid pace of development of the field, the rises in efficiencies of these systems have outpaced the more basic understanding of these materials. Measuring or calculating the basic properties, such as crystal/electronic structure and composition, can be challenging because some of these materials have anisotropic structures, and/or are composed of both heavy metal cations and volatile, mobile, light elements. Some consequences are beam damage during characterization, composition change under vacuum, or compound effects, such as the alteration of the electronic structure through the influence of the substrate. These effects make it challenging to understand the basic properties integral to optoelectronic operation. Compounding these difficulties is the rapid pace with which the field progresses. This has created an ongoing need to continually evaluate best practices with respect to characterization and calculations, as well as to identify inconsistencies in reported values to determine if those inconsistencies are rooted in characterization methodology or materials synthesis. This article describes the difficulties in characterizing hybrid lead-halide perovskites and new materials, and how these challenges may be overcome. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2 challenges discussed. The focus in this article is on crystallography, composition measurements, photoemission spectroscopy and calculations on perovskites and new, related absorbers. We suggest how some of the important artifacts could be avoided and how the reporting for each technique could be streamlined between groups to ensure reproducibility as the field progresses.

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Section: Analysis Of Powdersmentioning

confidence: 99%

Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations

et al. 2017

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“…fixed incident angle) it is possible to implement a peak-shift correction to account for displacement of the capillary sample from the centre of the goniometer [16,17]. The effect will be minor for a well-aligned system but the fit can be improved slightly with data covering a very wide angular range.…”

Section: Preferential Orientation and Simulated Annealingmentioning

confidence: 99%

Problem Solving with the TOPAS Macro Language: Corrections and Constraints in Simulated Annealing and Rietveld Refinement

Whitfield

Davidson

Mitchell

et al. 2010

MSF

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Materials Science Forum, 651, pp. 11-25, May 01, 2010, DOI: 10.4028/www.scientific.net/MSF.651.11The material in this document is covered by the provisions of the Copyright Act, by Canadian laws, policies, regulations and international agreements. Such provisions serve to identify the information source and, in specific instances, to prohibit reproduction of materials without written permission. For more information visit http://laws.justice.gc.ca/en/showtdm/cs/C-42Les renseignements dans ce document sont protégés par la Loi sur le droit d'auteur, par les lois, les politiques et les règlements du Canada et des accords internationaux. Ces dispositions permettent d'identifier la source de l'information et, dans certains cas, d'interdire la copie de documents sans permission écrite. Abstract. The TOPAS macro language can be a powerful tool for increasing the capabilities of X-ray powder diffraction analysis. New corrections and constraints can be implemented without altering the program's code, allowing for experimentation with new ideas and approaches. Examples are given, exposing the power and flexibility of the macro language to help solving problems with a few lines of code. The use of simulated annealing for structure solution of an organic material from data exhibiting preferential orientation is one example.Another one is about extraction of useful structural information in Rietveld refinement of natural hydrotalcite-group minerals, a problematic case that would normally be regarded as over-parameterized for the data available.

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“…On the other hand, knowledge of the crystal structure of any material is a fundamental requirement to understand and control the properties 2 . In recent decades they have seen a considerable increase in the development of the structure determination from powder diffraction data [3][4][5] . An example is the Rietveld method, computational program whose objective is the refining of crystal structures using the technique of least squares by adjusting the patterns (experimental and calculated) 2 .…”

Section: Introductionmentioning

confidence: 99%

Kinetics of Formation and Crystal Structure Determination of Sr4Al6O12SO4

Rodríguez¹,

Rodríguez²,

Rangel³

et al. 2017

Mat. Res.

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The sulphoaluminate of strontium, Sr 4 Al 6 O 12 SO 4 , was synthesized by solid state reaction from mixture of SrCO 3 , Al 2 O 3 and SrSO 4 (3:3:1 molar ratio) as pellets. The kinetics of formation has been studied in the range of temperature between 850°C and 1100°C using quantitative X-ray powder diffraction data (XRD) analysis. Likewise, at room temperature, the crystal structure was determined from conventional X-ray powder diffraction data using direct methods and it was refined by the Rietveld method. The kinetics mechanisms that showed the best fit, were identified as geometrical contraction at grain boundary (R 1.1 ) and nucleation and growing by energy law (P 1.1 ). The activation energy values obtained were 145.47KJmol -1 (R 1.1 ) and 151.35KJmol -1 (P 1.1 ), respectively. The resulting crystal structure was orthorhombic type (a: 13.32802Å, b: 13.34430Å and c: 9.38704Å). The observed adjustment parameters were R B : 0.0985, R wp : 0.137, R p : 0.0925 and Chi 2 : 1.94.

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Rietveld refinement guidelines

Cited by 1,888 publications

References 32 publications

Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations

Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations

Problem Solving with the TOPAS Macro Language: Corrections and Constraints in Simulated Annealing and Rietveld Refinement

Kinetics of Formation and Crystal Structure Determination of Sr4Al6O12SO4

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