Unusually complex phase of dense nitrogen at extreme conditions

Robin Turnbull, Michael Hanfland, Jack Binns, Miguel Martinez-Canales, Mungo Frost, Miriam Marqués, Ross T. Howie and Eugene Gregoryanz ()
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Robin Turnbull: University of Edinburgh
Michael Hanfland: European Synchrotron Radiation Facility
Jack Binns: Center for High Pressure Science & Technology Advanced Research
Miguel Martinez-Canales: University of Edinburgh
Mungo Frost: University of Edinburgh
Miriam Marqués: University of Edinburgh
Ross T. Howie: Center for High Pressure Science & Technology Advanced Research
Eugene Gregoryanz: Chinese Academy of Sciences

Nature Communications, 2018, vol. 9, issue 1, 1-6

Abstract: 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–N2 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–N2 is characterised by an extraordinarily large unit cell containing 48 N2 molecules. Geometry optimisation favours the experimentally determined structure and density functional theory calculations find ι–N2 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.

Date: 2018
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DOI: 10.1038/s41467-018-07074-4

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