Abstract
The results of the study of O2−-ion diffusion paths in the structures of PrMo6O12 and NdMo6O12 compounds with hollandite type structure by GT analysis, BVSE method, and DFT modeling are presented. Energy barriers for the transitions of O2−-ions have values 1.23–1.96 eV (DFT approach), therefore, oxygen-ion conductivity at room temperature is difficult. Based on this type structure, compounds PrTi6O12, PrNb6O12, NdTi6O12, NdNb6O12 were modeled and diffusion characteristics were calculated for them. Changing the composition of the structure in model cells made it possible to estimate how the energy barrier of an elementary jump of oxygen from one position to another changes. For modelled structures the energy barrier is significant lower and arrive 0.96–1.08 eV and that suggesting that these compounds are promising for the synthesis as new oxygen-ionic solid electrolytes.
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