%0 Generic %A Al Rahal Al Orabi, Rabih %A Fontaine, Bruno %A Gautier, Regis %A Gougeon, Patrick %A Gall, Philippe %A Bouyrie, Yohan %A Dauscher, Anne %A Candolfi, Christophe %A Lenoir, Bertrand %D 2016 %T Cu Insertion Into the Mo12 Cluster Compound Cs2Mo12Se14: Synthesis, Crystal and Electronic Structures, and Physical Properties %U https://acs.figshare.com/articles/dataset/Cu_Insertion_Into_the_Mo_sub_12_sub_Cluster_Compound_Cs_sub_2_sub_Mo_sub_12_sub_Se_sub_14_sub_Synthesis_Crystal_and_Electronic_Structures_and_Physical_Properties/3437966 %R 10.1021/acs.inorgchem.6b00781.s002 %2 https://ndownloader.figshare.com/files/5397002 %K 0.0 sample %K Cs 2 Mo 12 Se 14 %K Cu atoms %K theory calculations %K Mo 12 Cluster %K Cu insertion %K Cu Insertion %K cluster compounds Cs 2 Cu x Mo 12 Se 14 %K sign reversal %K conductivity values %K unit cell %K ground state %K transport properties measurements %K superconducting state %K Electronic Structures %K Magnetization measurements %X Mo-based cluster compounds are promising materials for high-temperature thermoelectric applications due to their intrinsic, extremely low thermal conductivity values. In this study, polycrystalline cluster compounds Cs2CuxMo12Se14 were prepared for a wide range of Cu contents (0 ≤ x ≤ 2). All samples crystallize isostructurally in the trigonal space group R3̅. The position of the Cu atoms in the unit cell was determined by X-ray diffraction on a single-crystalline specimen indicating that these atoms fill the empty space between the Mo–Se clusters. Density functional theory calculations predict a metallic ground state for all compositions, in good agreement with the experimental findings. Magnetization measurements indicate a rapid suppression of the superconducting state that develops in the x = 0.0 sample upon Cu insertion. Transport properties measurements, performed in a wide temperature range (2–630 K) on the two end-member compounds x = 0 and x = 2, revealed a multiband electrical conduction as shown by sign reversal of the thermopower as a function of temperature. %I ACS Publications