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 Ce_xCo₄Sb₁₂ (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 Ce_0.5Co₄Sb₁₂ 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 Ce_1.0Co₄Sb₁₂, the major phase is filled skutterudite, about 10% of the 2a site is occupied by Ce atom, the second phase is monoclinic CoSb₂.