@article{b99244f152424eaebb1517b1d742b209,
title = "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) {\AA}, b=19.068(4) {\AA}, c=5.989(3) {\AA}, 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, Density functional theory, High pressure, Neutron diffraction",
author = "Bernhard Massani and Pruteanu, {Ciprian G.} and Conway, {Lewis J.} and Robinson, {Victor N.} and Andreas Hermann and Loveday, {John S.}",
note = "Funding Information: Computing resources provided by the UK national high-performance computing service, ARCHER2, which is partially funded by EPSRC (EP/P020194), and for which access was obtained via the UKCP consortium funded by EPSRC grant no. EP/P022561/1 and project d56 “Planetary Interiors”, are gratefully acknowledged. LJC acknowledges studentship funding from EPSRC under grant no. EP/L015110/1. We would like to thank Craig Bull (ISIS Facility) for his technical assistance with the experiments and the Science, Technology and Facilities Research Council for offering access to ISIS through the allocation of beamtime. Funding Information: Funding: Computing resources provided by the UK national high-performance computing service, ARCHER2, which is partially funded by EPSRC (EP/P020194), and for which access was obtained via the UKCP consortium funded by EPSRC grant no. EP/P022561/1 and project d56 “Planetary Interiors”, are gratefully acknowledged. LJC acknowledges studentship funding from EPSRC under grant no. EP/L015110/1. Publisher Copyright: {\textcopyright} 2022 by the authors. Licensee MDPI, Basel, Switzerland.",
year = "2022",
month = jan,
day = "19",
doi = "https://doi.org/10.3390/cryst12020135",
language = "English",
volume = "12",
pages = "1--10",
journal = "Crystals",
issn = "2073-4352",
publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",
number = "2",
}