Lithium Hydroxide Dihydrate: A New Type of Icy Material at Elevated Pressure

摘要

We show that, in addition to the known monohydrate, LiOH forms a dihydrate at elevated pressure. The dihydrate involves a large number of H- bonds establishing chains along the (001) direction. In addition, the energy surface exhibits a saddle point for proton locations along certain O interatomic distances, a feature characteristic for superprotonic conductors. However, MD simulations indicate that LiOH 2H2O is not a superprotonic conductor and suggest the relevant interpolyhedral O O distances being too large to allow for proton transfer between neighboring Li-coordinated polyhedra at least on the time scale of the MD-simulations.