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Antonio Peña Corredor1, Nathalie Viart1, Christophe Lefevre1

  • 1Université de Strasbourg, CNRS, IPCMS, UMR 7504, 23 rue du Loess, Strasbourg 67200, France.

Journal of Applied Crystallography
|June 7, 2023
PubMed
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This study introduces inserexs, a program to help select reflections for resonant elastic X-ray scattering (REXS) experiments. It aids researchers in determining atomic positions and crystal structures more effectively.

Area of Science:

  • Materials Science
  • Crystallography
  • X-ray Diffraction

Background:

  • Resonant elastic X-ray scattering (REXS) is a powerful technique for analyzing atomic positions and occupations in crystals.
  • Prior studies demonstrate the utility of REXS in determining atomic positions, particularly in oxide thin films.

Purpose of the Study:

  • To introduce inserexs, an open-source software for pre-evaluating reflections in REXS experiments.
  • To assist REXS experimentalists in selecting optimal reflections for parameter determination.
  • To generalize the application of REXS for various crystalline systems.

Main Methods:

  • Development of the inserexs computer program.
  • Utilizing REXS principles for diffraction analysis.
  • Pre-evaluation of reflections for experimental planning.
Keywords:
EXAFSREXSatomic occupanciesatomic positionsinserexsresonant elastic X-ray scatteringthin films

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Main Results:

  • inserexs provides a method to predict and select suitable reflections for REXS experiments.
  • The software facilitates a more efficient approach to data collection and analysis.
  • Demonstrates the potential for broader application of REXS in structural analysis.

Conclusions:

  • inserexs enhances the efficiency and effectiveness of REXS experiments.
  • The program aims to popularize resonant diffraction for improved crystalline structure resolution.
  • Facilitates the determination of atomic parameters in diverse material systems.