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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.

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Possibilities and limitations of parametric Rietveld refinement on high pressure data: The case study of LaFeO3

  • Max Planck Institute for Solid State Research, Stuttgart, Germany
  • :
/ Etter
  • Max Planck Institute for Solid State Research, Stuttgart, Germany
/ Müller
  • Max Planck Institute for Solid State Research, Stuttgart, Germany
/ Hanfland
  • European Synchrotron Radiation Facility (ESRF), Grenoble, France
Published Online: 2014-02-11 | DOI: https://doi.org/10.1515/zkri-2013-1668


Parametric Rietveld refinement is a powerful technique to apply directly physical or empirical equations to the refinement of in situ powder diffraction data. In order to investigate the possibilities and limitations of parametric Rietveld refinements for high pressure data four competitive crystallographic approaches were used to carry out a full structural investigation of the orthoferrite LaFeO3 (Pbnm at ambient conditions) under high pressure up to 47 GPa. Approach A with traditional Rietveld refinement using atomic coordinates, Approach B where the Rietveld refinement was done by using the rigid body method, Approach C where symmetry modes were used and Approach D where the newly developed method of the rotational symmetry mode description for a rigid body was used. For all approaches sequential as well as parametric refinements were carried out, confirming a second order phase transition of LaFeO3 to a higher symmetric phase (space group Ibmm) at around 21.1 GPa and an isostructural first order phase transition at around 38 GPa.

Limitations due to non-hydrostatic conditions as well as the possibilities of a direct modeling of phase transitions with parametric Rietveld refinement are discussed in detail.

Keywords: LaFeO3; parametric rietveld refinement; high pressure; phase transition; rotational symmetry modes

Received: 2013-06-04

Accepted: 2013-11-19

Published Online: 2014-02-11

Published in Print: 2014-03-01

Citation Information: Zeitschrift für Kristallographie – Crystalline Materials. Volume 229, Issue 3, Pages 246–258, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1515/zkri-2013-1668, February 2014

© 2014 by Walter de Gruyter Berlin Boston. This article is distributed under the terms of the Creative Commons Attribution Non-Commercial License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY-NC-ND 4.0)

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