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 Ba_aX_bO_c and Sr_dY_eO_f was made. It was determined the 231 compounds with 1D (66 compounds), 2D (93 compounds) or 3D (72 compounds) migration maps for O²⁻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.

采用基于晶体结构几何拓扑 (GT) 分析和键价位能量 (BVSE) 计算的组合方法，对 5339 种成分为 Ba _a X _b O _c和 Sr _d Y _e O的化合物进行高通量计算机筛选_f被制作了。确定了 231 种化合物的 1D（66 种化合物）、2D（93 种化合物）或 3D（72 种化合物）O ²⁻离子电导率迁移图作为新的氧离子固体电解质潜力。在 110 种具有低能垒 (<0.80 eV) 的化合物中，有 78 种化合物的 GII < 0.30。通过这种方法，BaTi ₂ O ₅晶体结构的DFT-NEB方法中的量子力学模型确定了O ²⁻扩散的迁移能垒，并建立了激活能量0.97 eV的一维迁移图。