Journal Article

PUBDB-2018-04749

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Unusually complex phase of dense nitrogen at extreme conditions

Turnbull, R.Extern* ; Hanfland, M. ; Binns, J.Extern* ; Martinez-Canales, M. ; Frost, M.Extern* ; Marqués, M.Extern* ; Howie, R.Extern* ; Gregoryanz, E. (Corresponding author)

2018
Nature Publishing Group UK [London]

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Please use a persistent id in citations: doi:10.1038/s41467-018-07074-4  doi:10.3204/PUBDB-2018-04749

Abstract: Nitrogen exhibits an exceptional polymorphism under extreme conditions, making it unique amongst the elemental diatomics and a valuable testing system for experiment-theory comparison. Despite attracting considerable attention, the structures of many high-pressure nitrogen phases still require unambiguous determination. Here, we report the structure of the elusive high-pressure high-temperature polymorph $ι–N_2$ at 56 GPa and ambient temperature, determined by single crystal X-ray diffraction, and investigate its properties using ab initio simulations. We find that $ι–N_2$ is characterised by an extraordinarily large unit cell containing 48 $N_2$ molecules. Geometry optimisation favours the experimentally determined structure and density functional theory calculations find $ι–N_2$ to have the lowest enthalpy of the molecular nitrogen polymorphs that exist between 30 and 60 GPa. The results demonstrate that very complex structures, similar to those previously only observed in metallic elements, can become energetically favourable in molecular systems at extreme pressures and temperatures.

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Contributing Institute(s):

1. DOOR-User (DOOR)

Research Program(s):

1. 6G3 - PETRA III (POF3-622) (POF3-622)

Experiment(s):

1. PETRA Beamline P02.2 (PETRA III)

Appears in the scientific report 2018

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