TY  - JOUR
AU  - Turnbull, Robin
AU  - Hanfland, Michael
AU  - Binns, Jack
AU  - Martinez-Canales, Miguel
AU  - Frost, Mungo
AU  - Marqués, Miriam
AU  - Howie, Ross
AU  - Gregoryanz, Eugene
TI  - Unusually complex phase of dense nitrogen at extreme conditions
JO  - Nature Communications
VL  - 9
IS  - 1
SN  - 2041-1723
CY  - [London]
PB  - Nature Publishing Group UK
M1  - PUBDB-2018-04749
SP  - 4717
PY  - 2018
AB  - 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<sub>2</sub> 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<sub>2</sub> is characterised by an extraordinarily large unit cell containing 48 N<sub>2</sub> molecules. Geometry optimisation favours the experimentally determined structure and density functional theory calculations find ι–N<sub>2</sub> 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. 
LB  - PUB:(DE-HGF)16
C6  - pmid:30413685
UR  - <Go to ISI:>//WOS:000449627800012
DO  - DOI:10.1038/s41467-018-07074-4
UR  - https://bib-pubdb1.desy.de/record/416272
ER  -