New Phases of Water Ice Predicted at Megabar Pressures

Abstract: Based on density functional calculations we predict water ice to attain two new crystal structures with Pbca and Cmcm symmetry at 7.6 and 15.5 Mbar, respectively. The known high pressure ice phases VII, VIII, X, and Pbcm as well as the Pbca phase are all insulating and composed of two interpenetrating hydrogen bonded networks, but the Cmcm structure is metallic and consists of corrugated sheets of H and O atoms. The H atoms are squeezed into octahedral positions between next-nearest O atoms while they occupy tetrahedral positions between nearest O atoms in the ice X, Pbcm, and Pbca phases.