Yan, Wenjie and Pielnhofer, Florian and Tragl, Samuel A. and Weihrich, Richard (2015) Flux Synthesis and Crystal Structure Determination of the Colored Skutterudite Ir2Sn3Se3. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 641 (3-4). pp. 543-548. ISSN 0044-2313, 1521-3749
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The skutterudite (CoSb3) related crystal structure of Ir2Sn3Se3 = IrSn1.5Se1.5 is determined from single crystal data for the first time. High temperature solid state and flux reactions were applied to prepare powder and single crystals samples. Its crystal structure was refined from data of a fourfold twin crystal in space group R (3) over bar (no. 148). It contains 24 formula units per unit cell [a = 12.6510(3) angstrom, c = 15.5236(6) angstrom, V = 2151.67(8) angstrom(3)] and represents the first single crystal determination of a colored skutterudite Ir(2)A(3)X(3) = Ir(A, X)(3) with heteroatomic [Sn2Se2] units and [Sn3Se3] coordination for Ir sites. The distorted Sn2Se2 rings show short and long Sn-Se distances. The obtained structure is isotypic to Ir2Sn3Te3 but differs from the cubic model estimated earlier for Ir2Sn3S3 (homoatomic Sn-4 and S-4 units). According to electronic band structure calculations Ir2Sn3Se3 is a low gap semiconductor (E = 0.4 eV).
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | GROUP-SUBGROUP RELATIONS; HALF ANTIPEROVSKITES; TRANSPORT-PROPERTIES; COGE1.5SE1.5; Skutterudite; Iridium; Chalcogenides; Single crystal; Flux synthesis; Band structure |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 24 Jul 2019 08:14 |
| Last Modified: | 24 Jul 2019 08:14 |
| URI: | https://pred.uni-regensburg.de/id/eprint/5894 |
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