Structure, ordering, and bonding of half antiperovskites: PbNi3/2S and BiPd3/2S

Richard Weihrich (1) , Samir F. Matar (2) , Volker Eyert (3) , Franz Rau (1) , Manfred Zabel (1) , Martina Andratschke (1) , Irina Anusca (1) , Thomas Bernet (1)

1 Institut für Anorganische Chemie
2 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
3 Institut für Physik

In a model study the crystal structures of shandite (Pb2Ni3S2), parkerite (Bi2Ni3S2) and their Pd homologues are investigated in terms of ordered half antiperovskites AM3/2S (A = Pb, Bi; M = Ni, Pd). This addresses fundamental questions on the structural relations, ordering and chemical bonding. From crystal structure investigations a new cubic parkerite variant is presented for Bi2Pd3S2 that fits in an ordering model equivalently to shandite and parkerite...

Mots clés: Half antiperovskite; Ordering; Shandite; Parkerite; DFT; LDA; ASW; ECOV

Domaines: Matériaux

Richard Weihrich, Samir F. Matar, Volker Eyert, Franz Rau, Manfred Zabel, et al.. Structure, ordering, and bonding of half antiperovskites: PbNi3/2S and BiPd3/2S. Progress in Solid State Chemistry, 2007, 35 (2-4), pp.309-327. ⟨10.1016/j.progsolidstchem.2007.01.011⟩. ⟨hal-00159839⟩