title: Lithium hydroxide dihydrate: a new type of icy material at elevated pressure.
abstract: 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 · 2H(2)O 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.
authors.affiliation: High Pressure Science and Engineering Center, Department of Physics, University of Nevada, Las Vegas, Nevada 89154-4002, USA. olivert@physics.unlv.edu
authors.forename: O
authors.initials: O
authors.lastname: Tschauner
authors.forename: B
authors.initials: B
authors.lastname: Kiefer
authors.forename: M
authors.initials: M
authors.lastname: Nicol
authors.forename: S
authors.initials: S
authors.lastname: Sinogeikin
authors.forename: R
authors.initials: R
authors.lastname: Kumar
authors.forename: A
authors.initials: A
authors.lastname: Cornelius