Abstract

Dual‐ion mobilities of Na organic batteries are investigated with in‐situ XRD analysis and computational estimation considering molecular alignments in the solid state, signifying the interactive variations of ionic‐pairs of an ionic liquid electrolyte and an antiaromatic molecule, nickel(II) norcorrole (NiNc). An appropriate cavity sphere in three‐dimensional molecular alignments dispensed mobilities of dual‐ion in an ionic liquid, resulting in high battery capacities, supplemented with the comparison of Mes‐NiNc and Ph‐NiNc molecular alignments. In‐situ XRD experiment, computation, and simulation perspectives afforded prospective insertion and desertion behaviors of cations and anions.