Crystal and electronic structure of LaPdSn and RE₃Pd₄Sn₆ (RE = La, Ce)

Samir F. Matar (1) , Ute Ch. Rodewald (2) , Birgit Heying (2) , Rainer Pöttgen (2)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Institut für Anorganische und Analytische Chemie

The stannide LaPdSn has been synthesized by arc-melting and the structure has been refined from X-ray single crystal diffractometer data: TiNiSi type, Pnma, a = 763.8(1), b = 473.47(7), c = 799.4(1) pm, wR2 = 0.0417, 548 F² values, 20 variables. The electronic structures of LaPdSn, La₃Pd₄Sn₆ and Ce₃Pd₄Sn₆ (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 La₃Pd₄Sn₆, in agreement with the interatomic distances in the [PdSn], respectively [Pd₄Sn₆] polyanions. Spin polarized calculations on Ce₃Pd₄Sn₆ show spin polarization on all three crystallographically independent cerium sites, leading to ferrimagnetism.

Mots clés: Stannides; Crystal chemistry; Polyanions; Electronic structure

Domaines: Matériaux

Samir F. Matar, Ute Ch. Rodewald, Birgit Heying, Rainer Pöttgen. Crystal and electronic structure of LaPdSn and RE₃Pd₄Sn₆ (RE = La, Ce). Solid State Sciences, 2011, 13 (6), pp.1285-1290. ⟨10.1016/j.solidstatesciences.2011.03.022⟩. ⟨hal-00596494⟩