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

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. Fro...

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Bibliographic Details
Published inProgress in solid state chemistry Vol. 35; no. 2-4; pp. 309 - 327
Main Authors Weihrich, Richard, Matar, Samir F., Eyert, Volker, Rau, Franz, Zabel, Manfred, Andratschke, Martina, Anusca, Irina, Bernert, Thomas
Format Journal Article
LanguageEnglish
Published Elsevier 01.01.2007
Subjects
Chemical Sciences
Material chemistry
DFT
Shandite
Parkerite
ASW
ECOV
Ordering
LDA
Half antiperovskite
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Summary: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...
ISSN:0079-6786
DOI:10.1016/j.progsolidstchem.2007.01.011