Crystal structure features of NaFeO2 and NaAlO2 were studied using neutron diffraction and X-ray powder diffraction. The conductivity of these compounds was also investigated. The migration paths in the structure of sodium ferrite and aluminate were modeled by topological (tiling) and DFT methods. The sizes of through sodium-cations migration channels in low-temperature β-modifications of the compounds in question were determined using the ToposPro software package. It is shown that an increase in the size of these migration channels correlates with an increase in ionic conductivity. The conductivity in high-temperature γ-phases of NaFeO2 and NaAlO2 is determined by two competing processes: an increase in activation energy caused by a decrease in the cross-sections of the channels and a transition from one-dimensional conductivity to three-dimensional one.
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The research was done using the supercomputer “Zeolite” (SCTMS).
The research was carried out within the state assignment of Minobrnauki of Russia (theme “Potok” no. АААА-А18-118020190112-8). Analysis of diffusion pathways was done within Russian Science Foundation project no. 19-73-10026.
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Proskurnina, N.V., Voronin, V.I., Shekhtman, G.S. et al. Crystal structure of NaFeO2 and NaAlO2 and their correlation with ionic conductivity. Ionics (2020) doi:10.1007/s11581-019-03387-6
- Crystal structure
- Neutron diffraction
- Sodium ion conductivity
- Migration channels