Lithium hydroxide dihydrate: A new type of icy material at elevated pressure

Lithium hydroxide dihydrate: A new type of icy material at elevated pressure

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 di...

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Veröffentlicht in:The Journal of chemical physics 2011-01, Vol.134 (4), p.044526-044526-5
Hauptverfasser: Tschauner, O., Kiefer, B., Nicol, M., Sinogeikin, S., Kumar, R., Cornelius, A.
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container_issue 4
container_start_page 044526
container_title The Journal of chemical physics
container_volume 134
creator Tschauner, O.
Kiefer, B.
Nicol, M.
Sinogeikin, S.
Kumar, R.
Cornelius, A.
description 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.
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title Lithium hydroxide dihydrate: A new type of icy material at elevated pressure
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