Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIcElectronic supplementary information (ESI) available. See DOI: 10.1039/c1cp22506e.

Ordinary water ice forms under ambient conditions and has two polytypes, hexagonal ice (Ih) and cubic ice (Ic). From a careful comparison of proton ordering arrangements in Ih and Ic using periodic density functional theory (DFT) and diffusion Monte Carlo (DMC) approaches, we find that the most stable arrangement of water molecules in cubic ice is isoenergetic with that of the proton ordered form of hexagonal ice (known as ice XI). We denote this potential new polytype of ice XI as XIc and discuss a possible route for preparing ice XIc. [ABSTRACT FROM AUTHOR]