Prospective oxygen-ion conductors LnaXbOz: Geometry and energy calculations

Abstract

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 was carried out for 2073 compounds of the LnaXbOz composition (X is any chemical element of III-VI periods, excluding elements 1, 16, 17 and 18-groups, P, As, Ba, Sr), which taken from ICSD (version 2021/2). By means GT approach, 720 most promising oxygen-containing compounds with 1D, 2D or 3D migration map of O2−-ions were obtained. According to the BVSE results, 225 most stable compounds were divided to groups based on structural type, in each of which experimental data were established for known oxygen-ion conductors and the migration energy barriers of were calculated by the BVSE method. 46 compounds were found that do not belong to known structural types, while 41 of them had low barriers to migration of oxygen ions (0.10–1.20 eV), which made it possible to identify them as new potential oxygen-ion conductors.