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Title

Anions in metallic matrices model: application to the aluminium crystal chemistry

AuthorsVegas, Ángel CSIC; Santamaría Pérez, David CSIC ORCID; Marqués, M.; Flórez, M.; Baonza, Valentín G. CSIC ORCID CVN ; Recio, José Manuel
KeywordsAnions in metallic matrices model
Variable coordination
Quantum chemistry
Chemical pressure agents
Issue DateApr-2006
PublisherInternational Union of Crystallography
CitationActa Crystallographica B62: 220-227(2006)
AbstractWe introduce and discuss an interpretative model of the structure and bonding of inorganic crystals containing metallic elements. The central idea is the conception of the crystal structure of such an inorganic compound as a metallic matrix whose geometric and electronic structures govern the formation and localization of the anions in the lattice. This is the reason for labelling the model anions in metallic matrices (AMM). Taking the AlX3 crystal family (X = F, Cl, OH) as a suitable test-bed class of compounds, we illustrate how this approach gives a direct interpretation of the crystalline structures and explains the variable coordination that Al exhibits in crystalline materials. An exhaustive analysis of the topology of the electron density allows us to provide a quantum-mechanical assessment of the main hypotheses of the AMM model and to uncover, using microscopic arguments, the behavior of anions as chemical pressure agents.
Publisher version (URL)http://dx.doi.org/10.1107/S0108768105039303
URIhttp://hdl.handle.net/10261/12166
DOI10.1107/S0108768105039303
ISSN0108-7681
Appears in Collections:(IQFR) Artículos

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