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Change of the cerium valence with temperature e structure and chemical bonding of HT-CeRhGe

hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorSVITLYK, Volodymyr
hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorHERMES, Wilfried
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCHEVALIER, Bernard
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGAUDIN, Etienne
dc.contributor.authorVOBWINKEL, Daniel
hal.structure.identifierEuropean Synchrotron Radiation Facility [ESRF]
dc.contributor.authorCHERNYSHOV, Dmitry
hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorHOFFMANN, Rolf-Dieter
hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorPÖTTGEN, Rainer
dc.date.issued2013
dc.identifier.issn1293-2558
dc.description.abstractEnPolycrystalline CeRhGe was prepared via arc-melting of the elements. Its TiNiSi-related structures (space groups Pnma) were studied by powder diffraction using synchrotron radiation over the temperature range of 315-770 K. CeRhGe shows a first-order structural phase transition at 520 K upon heating. Ab initio elelectronic structure calculations give evidence for the depletion of the cerium 4f band in HT-CeRhGe and in consequence a redistribution of the electron density from the cerium to the rhodium atoms. Purely trivalent cerium atoms in the low-temperature modification (LT) change to intermediate-valent cerium in the high-temperature modification (HT). The integrated crystal orbital Hamilton populations show an enhancement of the Ce-Rh bonding in HT-CeRhGe. The three-dimensional [RhGe] polyanionic network shows drastic puckering of the [Rh3Ge3] hexagons in LT-CeRhGe and a flattening in HT-CeRhGe. The cerium valence change is accompanied by a drastic jump in the lattice parameters: a = 7.42249(8), b = 4.46699(5) and c = 7.1276(1) Å at 315 K vs. a = 7.24579(6), b = 4.47506(4) and c = 7.43579(6) Å at 570 K. Large shifts occur for the x parameter of the rhodium and the z parameter of the cerium atomic positions (Wyckoff sites 4c (x 1/4 z)).
dc.language.isoen
dc.publisherElsevier
dc.title.enChange of the cerium valence with temperature e structure and chemical bonding of HT-CeRhGe
dc.typeArticle de revue
dc.identifier.doi10.1016/j.solidstatesciences.2013.04.002
dc.subject.halChimie/Matériaux
bordeaux.journalSolid State Sciences
bordeaux.page6-10
bordeaux.volume21
bordeaux.peerReviewedoui
hal.identifierhal-00822112
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00822112v1
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