A nitrogen-rich C3N12solid transformed from cyanuric triazide under high pressure and temperature

On the basis of first-principles theory calculations, a nitrogen-rich C(3)N(12) solid was presented through a transformation from a molecular precursor, cyanuric triazide (C(3)N(3))(N(3))(3), under high pressure and temperature. The transformation mechanism is mainly governed by azide-tetrazole chain-ring tautomerism leading to the sp(2) to sp(3) orbital activation of all carbon atoms. The phase diagram and the equation of state were calculated together with the ambient metastability of the new C(3)N(12) solid that has a material density of 2.926 g cm(-3) and an energy density of 15.56 kJ g(-1).