Synthesis, Crystal and Electronic Structures and Thermoelectric Properties of the Novel Cluster Compound Ag<sub>3</sub>In<sub>2</sub>Mo<sub>15</sub>Se<sub>19</sub> - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Chemistry of Materials Année : 2012

Synthesis, Crystal and Electronic Structures and Thermoelectric Properties of the Novel Cluster Compound Ag3In2Mo15Se19

Résumé

Polycrystalline samples and single crystals of the new compound Ag3In2Mo15Se19 were synthesized by solid-state reaction in a sealed molybdenum crucible at 1300 °C. Its crystal structure (space group R3̅c, a = 9.9755(1) Å, c = 57.2943(9) Å, and Z = 6) was determined from single-crystal X-ray diffraction data and constitutes an Ag-filled variant of the In2Mo15Se19 structure-type containing octahedral Mo6 and bioctahedral Mo9 clusters in a 1:1 ratio. The increase of the cationic charge transfer due to the Ag insertion induces a modification of the Mo-Mo distances within the Mo clusters that is discussed with regard to the electronic structure. Transport properties were measured in a broad temperature range (2-1000 K) to assess the thermoelectric potential of this compound. The transport data indicate an electrical conduction dominated by electrons below 25 K and by holes above this temperature. The metallic character of the transport properties in this material is consistent with electronic band structure calculations carried out using the linear muffin-tin orbital (LMTO) method. The complex unit cell, together with the cagelike structure of this material, results in very low thermal conductivity values (0.9 W m-1 K-1 at 300 K), leading to a maximum estimated thermoelectric figure of merit (ZT) of 0.45 at 1100 K.
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hal-00753741 , version 1 (06-04-2023)

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Patrick Gougeon, Philippe Gall, Rabih Al Rahal Al Orabi, Bruno Fontaine, Régis Gautier, et al.. Synthesis, Crystal and Electronic Structures and Thermoelectric Properties of the Novel Cluster Compound Ag3In2Mo15Se19. Chemistry of Materials, 2012, 24 (15), pp.2899-2908. ⟨10.1021/cm3009557⟩. ⟨hal-00753741⟩
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