Weihrich, Richard and Matar, S.F. and Eyert, V. and Rau, Franz and Zabel, Manfred and Andratschke, Martina and Anusca, Irina and Bernert, Thomas (2007) Structure, ordering, and bonding of half antiperovskites: PbNi3/2S and BiPd3/2S. Progress in Solid State Chemistry 35 (2-4), pp. 309-327.
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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. Type–antitype relations to ordered oxygen deficit perovskites are presented. With the relation to the superconductor Ni3MgC a model is deduced that provides the complete crystal structure and symmetry in terms of the Ni and Pd ordering in antiperovskite superstructures. Therein a systematic ab initio investigation on the relative stability of shandite and parkerite structures is carried out for the first time. From the DFT modelling results the preferences of the ordering variants and the distinct differences in the atomic coordination spheres are discussed. The bonding in the systems is investigated by site projected density of states and covalent bond energy calculations.
|Institutions:||Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich|
|Keywords:||Half antiperovskite; Ordering; Shandite; Parkerite; DFT; LDA; ASW; ECOV|
|Subjects:||500 Science > 540 Chemistry & allied sciences|
|Refereed:||Yes, this version has been refereed|
|Created at the University of Regensburg:||Yes|
|Deposited On:||29 Mar 2010 10:35|
|Last Modified:||29 Mar 2010 10:35|
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