Microscopic picture of Na ion behavior in the one-dimensional tunnel of hollandite-type has been studied by molecular dynamics simulations. The characteristic distribution of Na ions determined by the X-ray study has been satisfactorily reproduced by using a two-body central-force interaction between ions. Trajectories of Na ions are characteristic and not identical to each other. Alternative occupation of Cr(III) or Ti(IV) at the framework-metal position is an important factor for the trapping of Na ions which are more attracted toward CrO6octahedra than TiO6.
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