Supramolecular Assembly of Fused Macrocycle-Cage Molecules for Fast Lithium-Ion Transport

We report a new supramolecular porous crystal assembled from fused macrocycle-cage molecules. The molecule comprises a prismatic cage with three macrocycles radially attached. The molecules form a nanoporous crystal with one-dimensional (1D) nanochannels. The supramolecular porous crystal can take up lithium-ion electrolytes and achieve an ionic conductivity of up to 8.3 × 10 –4 S/cm. Structural analysis and density functional theory calculations reveal that efficient Li-ion electrolyte uptake, the presence of 1D nanochannels, and weak interactions between lithium ions and the crystal enable fast lithium-ion transport. Our findings demonstrate the potential of fused macrocycle-cage molecules as a new design motif for ion-conducting molecular crystals.