Oxygen ionic transport in LaInO3 and LaIn0.5Zn0.5O2.75 perovskites: Theory and experiment

The new oxygen-deficient orthorhombic perovskite LaIn0.5Zn0.5O2.75 was obtained by solid-state synthesis. Ionic transport properties were studied by a combined theoretical approach consisting of geometrical-topological analysis, bond valence site energy modeling and density functional theory (DFT) calculations. The DFT calculations showed that oxygen migration energy is by 0.2 eV lower for zinc-containing perovskite compared to pure LaInO3. The conductivity was measured in the temperature range of 400–1000 °C and at various oxygen partial pressures 10−18–2·10−1 atm. LaIn0.5Zn0.5O2.75 was found to be pure oxide-ion conductor (σ ≈ 10−5 S/cm) at T