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Issue 2, 2017
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Crystal structure, electronic structure and physical properties of the new quaternary chalcogenides Tl2NdAg3Se4 and Tl2NdAg3Te4

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Abstract

The chalcogenides Tl2NdAg3Q4 (Q = Se, Te) were prepared by heating the elements in stoichiometric ratios under exclusion of air between 973 K and 1073 K. Both compounds adopt new structure types, with Tl2NdAg3Se4 crystallizing in the space group Pnma with a = 15.9937(14) Å, b = 4.3420(4) Å, c = 14.3676(12) Å, V = 997.75(15) Å3, Z = 4, while Tl2NdAg3−xTe4 adopts a different structure with related motifs, crystallizing in the noncentrosymmetric space group Cmc21 with a = 4.5968(2) Å, b = 16.8620(6) Å, c = 44.7131(15) Å, V = 3465.8(2) Å3, Z = 12, when x = 0.05. In both cases, linear chains of [AgQ4] tetrahedra are interconnected via common corners and edges to build a three-dimensional network, which encompasses the Tl and Nd atoms in linear channels. The differences lie in their three-dimensional connection, resulting in a larger, noncentrosymmetric unit cell of the telluride. Electronic structure calculations indicate semiconducting properties, in accord with the transport property measurements in both cases. A special feature of both materials is the extraordinarily low thermal conductivity.

Graphical abstract: Crystal structure, electronic structure and physical properties of the new quaternary chalcogenides Tl2NdAg3Se4 and Tl2NdAg3Te4

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Publication details

The article was received on 18 Oct 2016, accepted on 14 Dec 2016 and first published on 15 Dec 2016


Article type: Research Article
DOI: 10.1039/C6QI00436A
Citation: Inorg. Chem. Front., 2017,4, 315-323
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    Crystal structure, electronic structure and physical properties of the new quaternary chalcogenides Tl2NdAg3Se4 and Tl2NdAg3Te4

    A. Assoud, Q. Guo, C. R. Sankar and H. Kleinke, Inorg. Chem. Front., 2017, 4, 315
    DOI: 10.1039/C6QI00436A

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