Crystal structure of a modulated composite structure with two subsystems: Ba1.1064CoO3
Identifieur interne : 000148 ( Maroc/Analysis ); précédent : 000147; suivant : 000149Crystal structure of a modulated composite structure with two subsystems: Ba1.1064CoO3
Auteurs : A. El Abed [France] ; S. E. Elqebbaj [Maroc] ; M. Zakhour [France] ; M. Champeaux [France] ; J. M. Perez-Mato [Espagne] ; J. Darriet [France]Source :
- Journal of solid state chemistry [ 0022-4596 ] ; 2001.
Descripteurs français
- Pascal (Inist)
English descriptors
- KwdEn :
Abstract
The structure of Ba1.1064CoO3 has been solved in the (3+1)-dimensional formalism. The structure is described as a modulated chain composite with two subsystems, [CoO3] and [Ba], respectively. The superspace group is R-3m(00γ)0s with a = 9.8842(20) Å, c = 2.4785(12) Å, and q = 0.5532(4) c* (Z = 3). A saw-tooth function was used to model both the occupational and displacive modulations. Each atomic saw-tooth function is defined by its center x4 along the fourth dimension, its width (A), and the maximum amplitude of the displacive modulation (δ). The paper describes how, as a first approximation, the columns (CoO3) can be mainly described by a single free parameter, based on the height difference of the trigonal prisms and octahedra that constitute the transition metal chains. As a result, this superspace formalism requires only a small number of variables to be refined, compared to the conventional superstructure description.
Affiliations:
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Pascal:02-0047212Le document en format XML
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CoO<sub>3</sub>
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<series><title level="j" type="main">Journal of solid state chemistry</title>
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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Barium oxides</term>
<term>Cobalt oxides</term>
<term>Crystal structure</term>
<term>Experimental study</term>
<term>Incommensurate phases</term>
<term>Modulated materials</term>
<term>Perovskites</term>
<term>Structure resolution</term>
<term>Superspace</term>
<term>Superstructure</term>
<term>XRD</term>
</keywords>
<keywords scheme="Pascal" xml:lang="fr"><term>Etude expérimentale</term>
<term>Diffraction RX</term>
<term>Résolution structurale</term>
<term>Superespace</term>
<term>Structure cristalline</term>
<term>Matériau modulé</term>
<term>Surstructure</term>
<term>Phase incommensurable</term>
<term>Baryum oxyde</term>
<term>Cobalt oxyde</term>
<term>Perovskites</term>
<term>6144F</term>
<term>6166F</term>
<term>Ba1,1064CoO3</term>
<term>Ba Co O</term>
</keywords>
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<front><div type="abstract" xml:lang="en">The structure of Ba<sub>1.1064</sub>
CoO<sub>3</sub>
has been solved in the (3+1)-dimensional formalism. The structure is described as a modulated chain composite with two subsystems, [CoO<sub>3</sub>
] and [Ba], respectively. The superspace group is R-3m(00γ)0s with a = 9.8842(20) Å, c = 2.4785(12) Å, and q = 0.5532(4) c<sup>*</sup>
(Z = 3). A saw-tooth function was used to model both the occupational and displacive modulations. Each atomic saw-tooth function is defined by its center x<sub>4</sub>
along the fourth dimension, its width (A), and the maximum amplitude of the displacive modulation (δ). The paper describes how, as a first approximation, the columns (CoO<sub>3</sub>
) can be mainly described by a single free parameter, based on the height difference of the trigonal prisms and octahedra that constitute the transition metal chains. As a result, this superspace formalism requires only a small number of variables to be refined, compared to the conventional superstructure description.</div>
</front>
</TEI>
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<name sortKey="Zakhour, M" sort="Zakhour, M" uniqKey="Zakhour M" first="M." last="Zakhour">M. Zakhour</name>
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<country name="Maroc"><noRegion><name sortKey="Elqebbaj, S E" sort="Elqebbaj, S E" uniqKey="Elqebbaj S" first="S. E." last="Elqebbaj">S. E. Elqebbaj</name>
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<country name="Espagne"><region name="Pays basque"><name sortKey="Perez Mato, J M" sort="Perez Mato, J M" uniqKey="Perez Mato J" first="J. M." last="Perez-Mato">J. M. Perez-Mato</name>
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