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Guest displacement in silicon clathrates

hal.structure.identifierLaboratoire de Physique de la Matière Condensée et Nanostructures [LPMCN]
dc.contributor.authorTOURNUS, Florent
hal.structure.identifierLaboratoire de Physique de la Matière Condensée et Nanostructures [LPMCN]
dc.contributor.authorMASENELLI, Bruno
hal.structure.identifierLaboratoire de Physique de la Matière Condensée et Nanostructures [LPMCN]
dc.contributor.authorMÉLINON, Patrice
hal.structure.identifierLaboratoire de Physique de la Matière Condensée et Nanostructures [LPMCN]
dc.contributor.authorCONNÉTABLE, Damien
hal.structure.identifierTSNPE
dc.contributor.authorBLASE, Xavier
hal.structure.identifierLaboratoire pour l'utilisation du rayonnement électromagnétique [LURE]
dc.contributor.authorFLANK, Anne-Marie
hal.structure.identifierLaboratoire pour l'utilisation du rayonnement électromagnétique [LURE]
dc.contributor.authorLAGARDE, Pierre
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCROS, Christian
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorPOUCHARD, Michel
dc.date.issued2004
dc.identifier.issn1098-0121
dc.description.abstractEnWe study both theoretically and experimentally the structure of the doped silicon clathrate II NaxSi34. We find that contrary to published works, the sodium atoms do not retain the Td symmetry inside the Si28 cages and move about 1 Å away from the center of the cage. This displacement, in conjunction with that of a sodium atom in an adjacent Si28 cage, leads to a “dimerization” of sodium atoms. As a consequence, Rietveld refinements of x-ray diffraction spectra and transport, vibrational, and electronic properties must be revisited.
dc.language.isoen
dc.publisherAmerican Physical Society
dc.subject.enClathrates
dc.subject.enDimerization
dc.subject.enSodium silicide
dc.title.enGuest displacement in silicon clathrates
dc.typeArticle de revue
dc.identifier.doi10.1103/PhysRevB.69.035208
dc.subject.halChimie/Matériaux
bordeaux.journalPhysical Review B: Condensed Matter and Materials Physics (1998-2015)
bordeaux.page035208 (6 p.)
bordeaux.volume69
bordeaux.issue3
bordeaux.peerReviewedoui
hal.identifierhal-00140539
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00140539v1
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