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dc.contributor.authorVegas, Ángel-
dc.contributor.authorMartin, Raymond L.-
dc.contributor.authorBevan, D. J. M.-
dc.date.accessioned2009-02-24T16:46:56Z-
dc.date.available2009-02-24T16:46:56Z-
dc.date.issued2009-02-
dc.identifier.citationActa Crystallographica B Structural Science 65(1): 11-21 (2009)en_US
dc.identifier.issn0108-7681-
dc.identifier.urihttp://hdl.handle.net/10261/10956-
dc.description12 pages, 9 figures.en_US
dc.description.abstractThe bixbyite structure (Mn2O3)(Ia3) is often described as a distorted face-centered cubic (f.c.c.) array of Mn atoms, with O atoms occupying 3/4 of the tetrahedral holes. The empty M4 tetrahedra are centred at 16c. In anti-bixbyite structures (Mg3N2), cation vacancies are centred in empty N4 tetrahedra. If 16 hypothetical atoms were located at this site they would form the structure of γ-Si. This means that anti-bixbyite structures are ideally prepared to accommodate Si(Ge) atoms at these holes. Several compounds (Li3AlN2 and Li3ScN2) fully satisfy this expectation. They are really anti-bixbyites 'stuffed' with Al(Sc). The presence of these atoms in 16c is illuminated in the light of the extended Zintl-Klemm concept (EZKC) [Vegas & García-Baonza (2007). Acta Cryst. B63, 339-345], from which a compound would be the result of 'multiple resonance' pseudo-structures, emerging from electron transfers between any species pair (like or unlike atoms, cations or anions). The coordination-defect (CD) concept [Bevan & Martin (2008). J. Solid State Chem. 181, 2250-2259] is also consistent with the EZKC description of the pseudo-structures. A more profound insight into crystal structures is gained if one is not restricted to the contemplation of classical anions and cations in their conventional oxidation states.en_US
dc.description.sponsorshipOne of us (AV) acknowledges financial support of both the D.G.I. (Spain) under project MAT2004-05867-C03-02 and the Fundación Domingo Martínez (Valladolid, Spain).en_US
dc.format.extent1753637 bytes-
dc.format.mimetypeapplication/pdf-
dc.language.isoengen_US
dc.publisherWiley-Blackwellen_US
dc.rightsopenAccessen_US
dc.subjectZintl-Klemm concepten_US
dc.subjectCoordination-defect concepten_US
dc.subjectMultiple resonance structureen_US
dc.subjectElectron transferen_US
dc.titleCompounds with a 'stuffed' anti-bixbyite-type structure, analysed in terms of the Zintl-Klemm and coordination-defect conceptsen_US
dc.typeartículoen_US
dc.identifier.doi10.1107/S010876810803423X-
dc.description.peerreviewedPeer revieweden_US
dc.relation.publisherversionhttp://dx.doi.org/10.1107/S010876810803423Xen_US
dc.identifier.pmid19155554-
dc.type.coarhttp://purl.org/coar/resource_type/c_6501es_ES
item.openairetypeartículo-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.grantfulltextopen-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
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