CobaltMaghrebV1, Maroc, Analysis, bibRecord, 000126

Crystal structure of Ba12Co11O33. Reinvestigation using the superspace group approach of orthorhombic oxides A1+x(A'xB1-x)O3 based on [A8O24] and [A8A'2O18] layers

Identifieur interne : 000126 ( Maroc/Analysis ); précédent : 000125; suivant : 000127

Crystal structure of Ba12Co11O33. Reinvestigation using the superspace group approach of orthorhombic oxides A1+x(A'xB1-x)O3 based on [A8O24] and [A8A'2O18] layers

Auteurs : J. Darriet [France] ; L. Elcoro [Espagne] ; A. El Abed [France, Maroc] ; E. Gaudin [France] ; J. M. Perez-Mato [Espagne]

Source :

Chemistry of materials [ 0897-4756 ] ; 2002.

RBID : Pascal:03-0006250

Descripteurs français

Pascal (Inist)
- Etude expérimentale, Diffraction RX, Structure cristalline, Baryum oxyde, Cobalt oxyde, Structure 1 dimension, Perovskites, Surstructure, Structure modulée, Structure lamellaire, 6166F, Ba12Co11O33, Ba Co O.

English descriptors

KwdEn :
- Barium oxides, Cobalt oxides, Crystal structure, Experimental study, Lamellar structure, Modulated structure, One dimensional structure, Perovskites, Superstructure, XRD.

Abstract

We report the structure determination on a single crystal of Ba₁₂Co₁₁O₃₃, which belongs to the family of 1-dimensional structures related to the 2H hexagonal perovskite. The structure can be derived from the hcp stacking of [Ba₈Co₂O₁₈] and [Ba₈O₂₄] layers. Assuming a similitude in the building principle with that present in the homologue rhombohedral series based on [A₃A'O₆] and [A₃O₉] layers, a generic model within the superspace formalism of the whole family is proposed and used successfully for Ba₁₂Co₁₁O₃₃. Two different strategies are presented. The first one considers the structure as a commensurate modulated composite containing two subsystems [CoO₃] and [Ba]. With the [CoO₃] subsystem chosen as the reference, the superspace group is Fddd(00γ_c)0s0 with a = 11.4129(2) Å, b = 19.7677(2) Å, c₁= 2.4722(1) Å, and q = (6/11)c₁* (Z = 8 for the formula Ba_12/11CoO₃). The final global R value is 4.46% for 4625 independent reflections (at a I/σ(I) > 3 level) and only 123 refineable parameters. The second model follows the natural description of the structure as formed by the uniform hcp stacking of the two types of layers [Ba₈Co₂O₁₈] and [Ba₈O₂₄]. The structure is formulated as BaCo_11/12O_33/12 (Z = 16) and considered to be a commensurate modulated phase with crenel occupational modulations. The superspace group can be denoted as Xdcd(00γ_L)qq0 with a = 11.4129(2) Å, b = 19.7677(2) Å, c = 4.5324(1) Å, and q = (1/6)c*. The final global R value is 4.36% for the same number of independent reflections and 151 refineable parameters. Both approaches yield similar results, demonstrating for the first time the feasibility of refining these structures as layerlike modulated structures, instead of composites. The chains consist of polyhedra sharing faces formed by 10 consecutive CoO₆ octahedra followed by one trigonal prism. Previous models based on simulated and high-resolution electron microscopy images are refuted.

Affiliations:

Espagne, France, Maroc
Pays basque

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Co<sub>11</sub>
O<sub>33</sub>
. Reinvestigation using the superspace group approach of orthorhombic oxides A<sub>1+x</sub>
(A'<sub>x</sub>
B<sub>1-x</sub>
)O<sub>3</sub>
 based on [A<sub>8</sub>
O<sub>24</sub>
] and [A<sub>8</sub>
A'<sub>2</sub>
O<sub>18</sub>
] layers</title>
<author><name sortKey="Darriet, J" sort="Darriet, J" uniqKey="Darriet J" first="J." last="Darriet">J. Darriet</name>
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<author><name sortKey="Elcoro, L" sort="Elcoro, L" uniqKey="Elcoro L" first="L." last="Elcoro">L. Elcoro</name>
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<affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Laboratoire de Physique des Solides, Faculté des Sciences, Université Mohamed 1<sup>er</sup>
</s1>
<s2>Oujda</s2>
<s3>MAR</s3>
<sZ>3 aut.</sZ>
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<author><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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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">Crystal structure of Ba<sub>12</sub>
Co<sub>11</sub>
O<sub>33</sub>
. Reinvestigation using the superspace group approach of orthorhombic oxides A<sub>1+x</sub>
(A'<sub>x</sub>
B<sub>1-x</sub>
)O<sub>3</sub>
 based on [A<sub>8</sub>
O<sub>24</sub>
] and [A<sub>8</sub>
A'<sub>2</sub>
O<sub>18</sub>
] layers</title>
<author><name sortKey="Darriet, J" sort="Darriet, J" uniqKey="Darriet J" first="J." last="Darriet">J. Darriet</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB-CNRS), 87, Avenue du Dr. A. Schweitzer</s1>
<s2>33608, Pessac</s2>
<s3>FRA</s3>
<sZ>1 aut.</sZ>
<sZ>3 aut.</sZ>
<sZ>4 aut.</sZ>
</inist:fA14>
<country>France</country>
<wicri:noRegion>Pessac</wicri:noRegion>
<wicri:noRegion>Avenue du Dr. A. Schweitzer</wicri:noRegion>
<wicri:noRegion>33608, Pessac</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Elcoro, L" sort="Elcoro, L" uniqKey="Elcoro L" first="L." last="Elcoro">L. Elcoro</name>
<affiliation wicri:level="2"><inist:fA14 i1="02"><s1>Departamento de Fisica de la Materia Condensada, Facultad de Ciencias, Universidad del Pais Vasco, Apdo 644</s1>
<s2>48080 Bilbao</s2>
<s3>ESP</s3>
<sZ>2 aut.</sZ>
<sZ>5 aut.</sZ>
</inist:fA14>
<country>Espagne</country>
<placeName><region nuts="2" type="communauté">Pays basque</region>
</placeName>
</affiliation>
</author>
<author><name sortKey="El Abed, A" sort="El Abed, A" uniqKey="El Abed A" first="A." last="El Abed">A. El Abed</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB-CNRS), 87, Avenue du Dr. A. Schweitzer</s1>
<s2>33608, Pessac</s2>
<s3>FRA</s3>
<sZ>1 aut.</sZ>
<sZ>3 aut.</sZ>
<sZ>4 aut.</sZ>
</inist:fA14>
<country>France</country>
<wicri:noRegion>Pessac</wicri:noRegion>
<wicri:noRegion>Avenue du Dr. A. Schweitzer</wicri:noRegion>
<wicri:noRegion>33608, Pessac</wicri:noRegion>
</affiliation>
<affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Laboratoire de Physique des Solides, Faculté des Sciences, Université Mohamed 1<sup>er</sup>
</s1>
<s2>Oujda</s2>
<s3>MAR</s3>
<sZ>3 aut.</sZ>
</inist:fA14>
<country>Maroc</country>
<wicri:noRegion>Oujda</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Gaudin, E" sort="Gaudin, E" uniqKey="Gaudin E" first="E." last="Gaudin">E. Gaudin</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB-CNRS), 87, Avenue du Dr. A. Schweitzer</s1>
<s2>33608, Pessac</s2>
<s3>FRA</s3>
<sZ>1 aut.</sZ>
<sZ>3 aut.</sZ>
<sZ>4 aut.</sZ>
</inist:fA14>
<country>France</country>
<wicri:noRegion>Pessac</wicri:noRegion>
<wicri:noRegion>Avenue du Dr. A. Schweitzer</wicri:noRegion>
<wicri:noRegion>33608, Pessac</wicri:noRegion>
</affiliation>
</author>
<author><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>
<affiliation wicri:level="2"><inist:fA14 i1="02"><s1>Departamento de Fisica de la Materia Condensada, Facultad de Ciencias, Universidad del Pais Vasco, Apdo 644</s1>
<s2>48080 Bilbao</s2>
<s3>ESP</s3>
<sZ>2 aut.</sZ>
<sZ>5 aut.</sZ>
</inist:fA14>
<country>Espagne</country>
<placeName><region nuts="2" type="communauté">Pays basque</region>
</placeName>
</affiliation>
</author>
</analytic>
<series><title level="j" type="main">Chemistry of materials</title>
<title level="j" type="abbreviated">Chem. mater.</title>
<idno type="ISSN">0897-4756</idno>
<imprint><date when="2002">2002</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
<seriesStmt><title level="j" type="main">Chemistry of materials</title>
<title level="j" type="abbreviated">Chem. mater.</title>
<idno type="ISSN">0897-4756</idno>
</seriesStmt>
</fileDesc>
<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>Lamellar structure</term>
<term>Modulated structure</term>
<term>One dimensional structure</term>
<term>Perovskites</term>
<term>Superstructure</term>
<term>XRD</term>
</keywords>
<keywords scheme="Pascal" xml:lang="fr"><term>Etude expérimentale</term>
<term>Diffraction RX</term>
<term>Structure cristalline</term>
<term>Baryum oxyde</term>
<term>Cobalt oxyde</term>
<term>Structure 1 dimension</term>
<term>Perovskites</term>
<term>Surstructure</term>
<term>Structure modulée</term>
<term>Structure lamellaire</term>
<term>6166F</term>
<term>Ba12Co11O33</term>
<term>Ba Co O</term>
</keywords>
</textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en">We report the structure determination on a single crystal of Ba<sub>12</sub>
Co<sub>11</sub>
O<sub>33</sub>
, which belongs to the family of 1-dimensional structures related to the 2H hexagonal perovskite. The structure can be derived from the hcp stacking of [Ba<sub>8</sub>
Co<sub>2</sub>
O<sub>18</sub>
] and [Ba<sub>8</sub>
O<sub>24</sub>
] layers. Assuming a similitude in the building principle with that present in the homologue rhombohedral series based on [A<sub>3</sub>
A'O<sub>6</sub>
] and [A<sub>3</sub>
O<sub>9</sub>
] layers, a generic model within the superspace formalism of the whole family is proposed and used successfully for Ba<sub>12</sub>
Co<sub>11</sub>
O<sub>33</sub>
. Two different strategies are presented. The first one considers the structure as a commensurate modulated composite containing two subsystems [CoO<sub>3</sub>
] and [Ba]. With the [CoO<sub>3</sub>
] subsystem chosen as the reference, the superspace group is Fddd(00γ<sub>c</sub>
)0s0 with a = 11.4129(2) Å, b = 19.7677(2) Å, c<sub>1</sub>
= 2.4722(1) Å, and q = (6/11)c<sub>1</sub>
* (Z = 8 for the formula Ba<sub>12/11</sub>
CoO<sub>3</sub>
). The final global R value is 4.46% for 4625 independent reflections (at a I/σ(I) > 3 level) and only 123 refineable parameters. The second model follows the natural description of the structure as formed by the uniform hcp stacking of the two types of layers [Ba<sub>8</sub>
Co<sub>2</sub>
O<sub>18</sub>
] and [Ba<sub>8</sub>
O<sub>24</sub>
]. The structure is formulated as BaCo<sub>11/12</sub>
O<sub>33/12</sub>
 (Z = 16) and considered to be a commensurate modulated phase with crenel occupational modulations. The superspace group can be denoted as Xdcd(00γ<sub>L</sub>
)qq0 with a = 11.4129(2) Å, b = 19.7677(2) Å, c = 4.5324(1) Å, and q = (1/6)c*. The final global R value is 4.36% for the same number of independent reflections and 151 refineable parameters. Both approaches yield similar results, demonstrating for the first time the feasibility of refining these structures as layerlike modulated structures, instead of composites. The chains consist of polyhedra sharing faces formed by 10 consecutive CoO<sub>6</sub>
 octahedra followed by one trigonal prism. Previous models based on simulated and high-resolution electron microscopy images are refuted.</div>
</front>
</TEI>
<affiliations><list><country><li>Espagne</li>
<li>France</li>
<li>Maroc</li>
</country>
<region><li>Pays basque</li>
</region>
</list>
<tree><country name="France"><noRegion><name sortKey="Darriet, J" sort="Darriet, J" uniqKey="Darriet J" first="J." last="Darriet">J. Darriet</name>
</noRegion>
<name sortKey="El Abed, A" sort="El Abed, A" uniqKey="El Abed A" first="A." last="El Abed">A. El Abed</name>
<name sortKey="Gaudin, E" sort="Gaudin, E" uniqKey="Gaudin E" first="E." last="Gaudin">E. Gaudin</name>
</country>
<country name="Espagne"><region name="Pays basque"><name sortKey="Elcoro, L" sort="Elcoro, L" uniqKey="Elcoro L" first="L." last="Elcoro">L. Elcoro</name>
</region>
<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>
</country>
<country name="Maroc"><noRegion><name sortKey="El Abed, A" sort="El Abed, A" uniqKey="El Abed A" first="A." last="El Abed">A. El Abed</name>
</noRegion>
</country>
</tree>
</affiliations>
</record>

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Crystal structure of Ba12Co11O33. Reinvestigation using the superspace group approach of orthorhombic oxides A1+x(A'xB1-x)O3 based on [A8O24] and [A8A'2O18] layers

Crystal structure of Ba12Co11O33. Reinvestigation using the superspace group approach of orthorhombic oxides A1+x(A'xB1-x)O3 based on [A8O24] and [A8A'2O18] layers

Source :

Descripteurs français

English descriptors

Abstract

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Links to Exploration step

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

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