Lithium Hydroxide Dihydrate: A New Type of Icy Material at Elevated Pressure
CALIFORNIA INST OF TECH PASADENA DIV OF GEOLOGICAL AND PLANETARY SCIENCES
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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.
- Inorganic Chemistry
- Snow, Ice and Permafrost