Structure study on the thermoelectric materials CexCo4Sb12 (x = 0.5, 1.0) by neutron diffraction

In order to understand the relationship between crystal structure and thermoelectric properties, the neutron diffraction patterns of the thermoelectric materials with the nominal composition CexCo4Sb12 (x = 0.5, 1.0) were measured at room temperature, the data were fitted by the Rietveld profile refinement method using the Fullprof2k program. It is found that the sample Ce0.5Co4Sb12 is composed of two phases, its major phase is CoSb3 with skutterudite-structure and the Ce atom is not incorporated into the lattice, the impurity is monoclinic CoSb2. In the case of Ce1.0Co4Sb12, the major phase is filled skutterudite, about 10% of the 2a site is occupied by Ce atom, the second phase is monoclinic CoSb2.