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Roussel, P., Perez, O., Quarez, E., Leligny, H. & Mentre, O. (2010) Structural investigation of composite phases Ba1+x[(NaxMn1-x)O-3] with x similar or equal to 2/7, 5/17 and 1/3; exotic Mn4.5+ valence. Z. Kristall. 225 1–11. 
Added by: Laurent Cournède (2016-03-10 21:37:33)
Type de référence: Article
DOI: 10.1524/zkri.2010.1206
Numéro d'identification (ISBN etc.): 0044-2968
Clé BibTeX: Roussel2010
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Catégories: ST2E
Mots-clés: Composite structure, crenel functions, crystal-structure, cu, family, Hexagonal perovskite, incommensurate, magnetic-properties, Manganite, modulated composite, modulation, Oxides, Single crystal structure analysis, superspace group-approach, X-ray diffraction
Créateurs: Leligny, Mentre, Perez, Quarez, Roussel
Collection: Z. Kristall.
Consultations : 8/400
Indice de consultation : 2%
Indice de popularité : 0.5%
Résumé     
Structural models are proposed for three composite compounds of chemical formula Ba1+x[(NaxMn1-x)O-3] (x similar or equal to 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 (similar or equal to +/- 0.7 angstrom) in comparison with that observed for related compounds (similar or equal to +/- 0.3 angstrom) 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.
Added by: Laurent Cournède  
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