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Flux Synthesis and Crystal Structure Determination of the Colored Skutterudite Ir 2 Sn 3 Se 3
Author(s) -
Yan Wenjie,
Pielnhofer Florian,
Tragl Samuel A.,
Weihrich Richard
Publication year - 2015
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.201400623
Subject(s) - skutterudite , crystal structure , crystallography , single crystal , crystal (programming language) , flux method , materials science , bar (unit) , chemistry , physics , thermal conductivity , meteorology , thermoelectric materials , computer science , programming language , composite material
The skutterudite (CoSb 3 ) related crystal structure of Ir 2 Sn 3 Se 3 = IrSn 1.5 Se 1.5 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 $\bar{3}$ (no. 148). It contains 24 formula units per unit cell [ a = 12.6510(3) Å, c = 15.5236(6) Å, V = 2151.67(8) Å 3 ] and represents the first single crystal determination of a colored skutterudite Ir 2 A 3 X 3 = Ir( A, X ) 3 with heteroatomic [Sn 2 Se 2 ] units and [Sn 3 Se 3 ] coordination for Ir sites. The distorted Sn 2 Se 2 rings show short and long Sn–Se distances. The obtained structure is isotypic to Ir 2 Sn 3 Te 3 but differs from the cubic model estimated earlier for Ir 2 Sn 3 S 3 (homoatomic Sn 4 and S 4 units). According to electronic band structure calculations Ir 2 Sn 3 Se 3 is a low gap semiconductor (Δ E = 0.4 eV).