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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Bibliographic Details
Main Authors: Tschauner, O, Kiefer, B, Nicol, M, Sinogeikin, S, Kumar, R, Cornelius, A
Other Authors: CALIFORNIA INST OF TECH PASADENA DIV OF GEOLOGICAL AND PLANETARY SCIENCES
Format: Text
Language:English
Published: 2011
Subjects:
Inorganic Chemistry
Snow
Ice and Permafrost
*HYDROXIDES
*ICE FORMATION
*LITHIUM COMPOUNDS
CHARGE TRANSFER
ELECTRIC CONDUCTORS
ENERGY
HYDROGEN BONDS
LITHIUM
POSITION(LOCATION)
*LITHIUM HYDROXIDE DIHYDRATE
*WATER ICE
AMBIENT PRESSURE
CHEMICAL IMPURITIES
MONOHYDRATE
Saddle Point
Ice
permafrost
Online Access:http://www.dtic.mil/docs/citations/ADA555769
http://oai.dtic.mil/oai/oai?&verb=getRecord&metadataPrefix=html&identifier=ADA555769
Description
Summary: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. Pub. in the Journal of Chemical Physics, v134, p044526-1/044526-5, 2011. Sponsored in part by DOE grant no.

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