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Half Antiperovskites: IV. Crystallographic and Electronic Structure Investigations on A 2 Rh 3 S 2 ( A = In, Sn, Tl, Pb, Bi)
Author(s) -
Anusca Irina,
Schmid Andreas,
Peter Philipp,
Rothballer Jan,
Pielnhofer Florian,
Weihrich Richard
Publication year - 2009
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200900113
Subject(s) - rhodium , monoclinic crystal system , crystallography , crystal structure , chemistry , electronic structure , atom (system on chip) , materials science , computational chemistry , catalysis , biochemistry , computer science , embedded system
The crystal and electronic structures of ordered half antiperovskites A 2 Rh 3 S 2 = A Rh 3/2 S ( A = In, Sn, Tl, Pb, Bi) are investigated. From powder and single crystal data superstructures, rhodium site ordering, trends in bonding and coordination are analysed with respect to the A site atom. Comparisons address isotypic and isoelectronic relations to monoclinic parkerite (Bi 2 Ni 3 S 2 ) type superconductors, the trigonal half‐metal ferromagnet Sn 2 Co 3 S 2 , and rhodium‐containing antiperovskites. Local structure and bonding is analysed with respect to the ordered occupation of half of S 2 A 4 sites (= perovskite oxygen sites) and interlinking to 2D networks [Rh 3 S 2 ] ∞ δ – by face‐, edge‐ and corner‐sharing. The theoretical part includes DFT band structure and ELF calculations, systematic comparisons to rhodium and antiperovskites, as well as spin‐polarised calculations on Sn 2 Rh 3 S 2 and Pb 2 Rh 3 S 2 .