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Two new crystalline compounds, pentazole (N5H) and ammonium pentazolate (NH4)(N5), both featuring cyclo-N5- are discovered using a first-principles evolutionary search of the nitrogen-rich portion of the hydro-nitrogen binary phase diagram (NxHy, x ≥ y) at high pressures. Both crystals consist of the pentazolate N5- anion and ammonium NH4+ or hydrogen H+… (More)
A new phase of ammonium nitrate (AN) is found using first principles evolutionary crystal structure search. It is this polymorph that is associated with the phase transition to previously unidentified phase, which was detected in experiment at 17 GPa upon appearance of the two extra peaks in Raman spectrum. The new phase has a monoclinic unit cell in the… (More)