High-throughput screening of oxygen ion conductors with BaaXbOc and SrdYeOf compositions: Crystallochemical and DFT-calculations

Using a combined approach based on the geometrical-topological (GT) analysis of crystal structures and bond valence site energy (BVSE) calculations, a high-throughput computer screening for 5339 compounds with composition BaaXbOc and SrdYeOf was made. It was determined the 231 compounds with 1D (66 compounds), 2D (93 compounds) or 3D (72 compounds) migration maps for O(2-)ion conductivity as new potentials oxygen-ion solid electrolytes. Among 110 compounds with low energy barriers (<0.80 eV) 78 compounds have GII < 0.30. By means, quantum mechanical modeling within DFT-NEB approach for BaTi2O5 crystal structure was determined migration energy barriers for O2--diffusion and 1D migration map with energy activation 0.97 eV was established.