Abstract
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 F 2 values, 20 variables. The electronic structures of LaPdSn, La 3Pd 4Sn 6 and Ce 3Pd 4Sn 6 (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 3Pd 4Sn 6, in agreement with the interatomic distances in the [PdSn], respectively [Pd 4Sn 6] polyanions. Spin polarized calculations on Ce 3Pd 4Sn 6 show spin polarization on all three crystallographically independent cerium sites, leading to ferrimagnetism.
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