Superionic conduction in a zirconium-formate molecular solid

Abstract

The zirconium-formate molecular solid containing KCl ion pairs (ZF-3) exhibits optimum humidity-sensitive performance in terms of ionic conductivity. Molecular dynamics simulations show that the water-assisted conductivity behavior of ZF-3 results from the fast reorganization of water combined with the translational motion of Cl−, while K+ions remain around their mean positions.