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Zeitschrift für Kristallographie - Crystalline Materials

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Volume 225, Issue 1 (Feb 2010)


Structural investigation of composite phases Ba1 + x [(NaxMn1 – x)O3] with x approx. 2/7, 5/17 and 1/3; exotic Mn4.5+ valence

Pascal Roussel
  • 1 Ecole Nationale Superieure de Chimie de, Laboratoire UCCS (CNRS UMR 8181), , Villeneuve d'Ascq, Frankreich
  • Other articles by this author:
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/ Olivier Perez / Eric Quarez / Henri Leligny / Olivier Mentré
  • 4 Ecole Nationale Superieure de Chimie de Lille, Laboratoire UCCS (CNRS UMR 8181), Villeneuve d'Ascq, Frankreich
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Published Online: 2010-04-19 | DOI: https://doi.org/10.1524/zkri.2010.1206


Structural models are proposed for three composite compounds of chemical formula Ba1 + x [(NaxMn1 – x)O3] (x approx. 2/7, 5/17 and 1/3) by single crystal X-ray diffraction; superspace formalism is used to obtain an unified description of the three phases. The modulation affecting Ba atoms can be easily designed but the competition “occupational/displacive” modulations relating to the Mn/Na metallic columns were particularly difficult to modelize. However, the large amplitude of the displacive modulation affecting the oxygen atoms (approx. ±0.7 Å) in comparison with that observed for related compounds (approx. ±0.3 Å) makes it a direct consequence of the Na+ alkali insertion inside the trigonal prisms. Owing to this insertion, the Mn atoms exhibit, in the three phases, an “exotic” oxidation state of about +4.5. In addition, even if the sequence between face sharing MnO6 octahedra and NaO6 trigonal prisms can be analytically deduced from the x value, it is clear that the Na/Mn contrasts play in favour of its accurate determination through the XRD single crystal refinement.

Keywords: Hexagonal perovskite; Composite structure; Modulation; X-ray diffraction; Single crystal structure analysis

About the article

* Correspondence address: Laboratoire CRISMAT/ENSICAEN (CNRS UMR 6508), Bd du Maréchal Juin, 6, 14050 Caen, Frankreich,

Published Online: 2010-04-19

Published in Print: 2010-02-01

Citation Information: Zeitschrift für Kristallographie International journal for structural, physical, and chemical aspects of crystalline materials, ISSN (Print) 0044-2968, DOI: https://doi.org/10.1524/zkri.2010.1206.

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