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Structure of the Nd5Mo3O16 single crystal grown in the Nd2O3–MoO3 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 CaF2 fluorite as a ≈ 2af (a f = 5.5 Å). The structure was solved within the Pn-3n symmetry group. It was found that the Nd5Mo3O16 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 Nd5Mo3O16 compound is associated with the disordering of the oxygen atoms in several positions, and their deficiency in comparison with the initial fluorite.

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