The snapshot for the oxide-ion migration (IMAGE)
Caption
The top figure shows the snapshot for the oxide-ion migration. The red and green oxide ions move by breaking and reforming of M2O9 dimers, which enables fast oxide-ion diffusion where the M cation is Nb5+ or Mo6+. The neutron scattering length density distribution from neutron diffraction data at 800 ℃ in the bottom left figure agrees with the time- and space-averaged probability density distribution of oxide ions from ab initio molecular dynamics simulations in the bottom right figure. The interstitial O5 atom in the bottom left figure corresponds to the corner-sharing oxygen atom (Osh in the bottom right figure and squares in the top figure).
Credit
Chemistry of Materials
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License
CC BY-NC-ND