Synthesis, Crystal Structure, and Thermal Behavior of a Novel Insensitive Energetic Cocrystal Composed of 3,3′-Bis(1,2,4-oxadiazole)-5,5′-dione and 4-Amino-1,2,4-triazole

A novel insensitive energetic cocrystal consisting of 3,3′-bis(1,2,4-oxadiazole)-5,5′-dione and 4-amino-1,2,4-triazole in a 1:2 molar ratio was prepared and characterized. The structure of this cocrystal was characterized by single-crystal X-ray diffraction. The crystal structure of the cocrystal is a monoclinic system with P1 space group. Properties of the cocrystal studied included thermal decomposition and detonation performance. This cocrystal has a crystal density of 1.689 g·cm^–3 at 173 K and good detonation performance (D = 6940 m·s^–1, P = 20.9 GPa). Moreover, measured impact and friction sensitivities (IS > 40 J, FS > 360 N) show that it can be classified as an insensitive energetic material. Its thermodynamic properties indicate that it has moderate thermal stability with a sharp exothermic peak (244 °C, 5 K·min^–1) and a high critical temperature of thermal explosion (523 K). In view of the observations above, it may serve as a promising alternative to known explosives such as TNT.