[Sans titre]
Langue
en
Article de revue
Ce document a été publié dans
Solid State Sciences. 2011, vol. 13, n° 6, p. 1285-1290
Elsevier
Résumé en anglais
The stannide LaPdSn has been synthesized by arc-melting and the structure has been refined from X-ray single crystal diffractometer data: TiNiSi type, <i>Pnma</i>, <i>a</i> = 763.8(1), <i>b</i> = 473.47(7), <i>c</i> = 799.4(1) ...Lire la suite >
The stannide LaPdSn has been synthesized by arc-melting and the structure has been refined from X-ray single crystal diffractometer data: TiNiSi type, <i>Pnma</i>, <i>a</i> = 763.8(1), <i>b</i> = 473.47(7), <i>c</i> = 799.4(1) pm, <i>wR</i>2 = 0.0417, 548 <i>F</i><sup>2</sup> values, 20 variables. The electronic structures of LaPdSn, La<sub>3</sub>Pd<sub>4</sub>Sn<sub>6</sub> and Ce<sub>3</sub>Pd<sub>4</sub>Sn<sub>6</sub> (own type) were investigated through scalar relativistic all-electron calculations within the DFT framework. The three stannides show a weakly metallic behavior with itinerant states crossing the Fermi level. The chemical bonding strength is such that Pd-Sn > La(Ce)-Sn > La(Ce)-Pd with a relevant feature of significant Sn-Sn bonding in La<sub>3</sub>Pd<sub>4</sub>Sn<sub>6</sub>, in agreement with the interatomic distances in the [PdSn], respectively [Pd<sub>4</sub>Sn<sub>6</sub>] polyanions. Spin polarized calculations on Ce<sub>3</sub>Pd<sub>4</sub>Sn<sub>6</sub> show spin polarization on all three crystallographically independent cerium sites, leading to ferrimagnetism.< Réduire
Mots clés en anglais
Stannides
Crystal chemistry
Polyanions
Electronic structure
Origine
Importé de halUnités de recherche