Switching of the Crystal Structure of the Dual Ion Conductor Ba7Nb4MoO20 with Applied Pressure

We have recently discovered high oxide ion and proton conductivity in the hexagonal perovskites derivative Ba7Nb4MoO20. This material shows sizeable oxide ion conductivity even at 300 degrees C. A recent investigation has shown it’s possible to further enhance the oxide ion conductivity by introducing interstitial oxygen sites. We have recently shown that it’s possible to introduce interstitial sites into the related compound Ba3NbMoO8.5 by application of external pressure. Now we want to investigate if it’s possible to enhance the oxide ion conductivity of Ba7Nb4MoO20 by applying up to 6 GPA of pressure. Bond valence site energy calculations will be performed using the softBV programme to assess the impact of pressure on the energy landscape of Ba7Nb4MoO20.