Computational Design of a High-Performance Sodium-Ion Battery: Na₂Ti₂Sb₂O as Intrinsic Metallic Dual-Mechanism Anode and aza-14-crown-5 as Selective Na⁺ Electrolyte Additive

A complete sodium-ion battery architecture was designed computationally combining multi-objective crystal heuristic filtering (MCHF) of 1,691 Materials Project entries with GeoSol-αα geometric ion-docking screening. The cathode screening recovered NaCoO₂ (mp-18921) as top candidate — validating the protocol. The anode screening identified Na₂Ti₂Sb₂O (mp-6328), a layered oxypnictide with intrinsic metallic conductivity (band gap 0.000 eV) and dual Ti/Sb storage mechanism, not previously reported in electrochemical literature. The electrolyte screening identified aza-14-crown-5 (SMILES: N1CCOCCOCCOCCOC1, InChIKey: OEYWHUJMKKAXOU-UHFFFAOYSA-N) as selective Na⁺ additive with complete Li⁺ exclusion (score 0.0148, best of 32 candidates). Full-cell voltage ~3.0 V, estimated 140–160 Wh/kg. Two novel components confirmed absent from electrochemical literature (March 30, 2026). Formal prior art established. A subsequent undisclosed computational process contributed to the material identification.