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Prussian Blue (PB) or ferric hexacyanoferrate (II) is one of the most attractive materials in green battery industry. It has defective structure (d-PB),  Fe 4 III [  Fe II ( CN ) 6 ] 3 ⋅ xH 2 O ( x ≈ 14 − 16 ) , that one of [Fe(CN) 6 ] 4−  group is missing, and hydrated with water molecules at the 24 e  empty nitrogen site. In this study, we investigated the distributions of water and Li +  in d-PB by using three-dimensional reference interaction site-model (3D-RISM) theory, which is a statistical mechanics theory of molecular liquids. The theory can examine the selective ion adsorption in solvated molecular materials. The results from 3D-RISM show that there are 14 water molecules located in different positions inside the d-PB lattice, which are in good agreement with experiment. Moreover, we also found the Li +  distributed at inside d-PB lattice positioned closely to the 32 f  spherical cavity of d-PB.

Solvated lithium ions in defective Prussian blue