Crystal structure and encapsulation dynamics of ice II-structured neon hydrate

Clathrate hydrates have ice-like crystalline structures typically stabled under low-temperature and high-pressure conditions. They are of great importance as potential materials for energy storage and production and carbon dioxide sequestration. Here the first structural refinement data of neon hydrate, to our knowledge, are presented. Both the experimental observations by in situ neutron diffraction and molecular dynamics simulations demonstrate that neon atoms can be enclathrated to form ice II-structured hydrates. The guest Ne atoms occupy the center of ice channels and have substantial freedom of movement owing to the lack of strong bonding between guest molecules and host lattices. The framework of Ne hydrate can be self-stabilized without the encapsulation of guest atoms, which is very special in the hydrate family.