Anusca, Irina and Schmid, Andreas and Peter, Philipp and Rothballer, Jan and Pielnhofer, Florian and Weihrich, Richard (2009) Half Antiperovskites: IV. Crystallographic and Electronic Structure Investigations on A(2)Rh(3)S(2) (A = In, Sn, Tl, Pb, Bi). ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 635 (15). pp. 2410-2428. ISSN 0044-2313
Full text not available from this repository. (Request a copy)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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | METALLIC FERROMAGNET CO3SN2S2; DENSITY-FUNCTIONAL THEORY; CRYSTAL-STRUCTURE; HARTREE-FOCK; LOCALIZATION FUNCTION; VOLUME CHEMISTRY; BAND-STRUCTURE; SOLID-STATE; PARKERITE; SHANDITE; Rhodplumsite; Shandite; Parkerite; Electronic structure; ELF (Electron Localization Function); Half antiperovskites |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich |
| Depositing User: | Petra Gürster |
| Date Deposited: | 22 Sep 2022 06:44 |
| Last Modified: | 22 Sep 2022 06:44 |
| URI: | https://pred.uni-regensburg.de/id/eprint/29903 |
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