ic6b00781_si_002.cif (18.26 kB)
Cu Insertion Into the Mo12 Cluster Compound Cs2Mo12Se14: Synthesis, Crystal and Electronic Structures, and Physical Properties
dataset
posted on 2016-06-15, 16:33 authored by Rabih Al Rahal Al Orabi, Bruno Fontaine, Regis Gautier, Patrick Gougeon, Philippe Gall, Yohan Bouyrie, Anne Dauscher, Christophe Candolfi, Bertrand LenoirMo-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.