Abstract
The crystal and electronic structures of ordered half antiperovskites A(2)Rh(3)S(2) = ARh(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 (Bi2Ni3S2) type ...
Abstract
The crystal and electronic structures of ordered half antiperovskites A(2)Rh(3)S(2) = ARh(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 (Bi2Ni3S2) type superconductors, the trigonal half-metal ferromagnet Sn2Co3S2, and rhodium-containing an tiperovskites. 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 [Rh3S2](infinity)(delta-) 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 Sn2Rh3S2 and Pb2Rh3S2.
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