Ammonia Mono Hydrate IV: An Attempted Structure Solution

Abstract

The mixed homonuclear and heteronuclear hydrogen bonds in ammonia hydrates have been of interest for several decades. In this manuscript, a neutron powder diffraction study is presented to investigate the structure of ammonia monohydrate IV at 170 K at an elevated pressure of 3–5 GPa. The most plausible structure that accounts for all features in the experimental pattern was found in the P21/c space group and has the lattice parameters a=5.487(3) Å, b=19.068(4) Å, c=5.989(3) Å, and β=99.537(16) deg. While the data quality limits discussion to a proton-ordered structure, the structure presented here sheds light on an important part of the ammonia–water phase diagram.

Keywords

• ammonia hydrate
• high pressure
• neutron diffraction
• density functional theory