Crystal structure of the oxygen conducting compound Nd₅Mo₃O₁₆

Abstract

Abstract Structure of the Nd 5 Mo 3 O 16 single crystal grown in the Nd 2 O 3 –MoO 3 system was studied using the X-rays diffraction technique at 293 K and 110 K temperatures. The unit-cell values were always cubic relating to that of CaF 2 fluorite as a ≈ 2 a f ( a f = 5.5 Å). The structure was solved within the Pn -3 n symmetry group. It was found that the Nd 5 Mo 3 O 16 compound has a fluorite-like structure with all atoms disordered. An indirect confirmation for the violation of translational periodicity in the distribution of Mo and Nd atoms was obtained. The possible oxygen diffusion paths were analyzed using the one-particle potentials of the oxygen atoms. The ionic conductivity of Nd 5 Mo 3 O 16 compound is associated with the disordering of the oxygen atoms in several positions, and their deficiency in comparison with the initial fluorite.