Pressure-induced phase transition of 1,5-diamino-1H-tetrazole (DAT) under high pressure

Nitrogen-rich energetic materials have attracted certain interest as promising high energy density materials (HEDMs) in recent years. Pure N(2) and nitrogen-based molecular crystals are ideal HEDMs that would polymerize under high pressure, as reported in previous literature. We selected a 1,5-diamino-1H-tetrazole (DAT) crystal, which has two kinds of molecular structures and hydrogen bonds, to study under high pressure by spectroscopy and diffraction due to its high nitrogen percentage and low sensitivities. Pressure-induced structure transitions occur at pressures of 2.3–6.6 GPa, ∼8.5 GPa, and ∼17.7 GPa. The phase transition at 2.3–6.6 GPa is related to the rotation of NH(2), and the latter two transitions are caused by both the rotation of NH(2) and the distortion of the heterocycle. Significantly, the reconstitution of the hydrogen bond may induce the rotation/distortion of the NH(2)/heterocycle in the second phase transition. There is no evidence showing a transformation between the two molecular structures in the whole pressure range studied. Our investigation uncovers the phase transition mechanism of DAT under pressure, which will help to find targeted HEDMs.