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

• 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

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.