Syntheses, structures, properties, and calculation of a family of ionic crystals based on 1,3‐bis(5‐tetrazolyl)triazene

Sodium salt of 1,3‐bis(5‐tetrazolyl)triazene (NaH2BTT‧4H2O) was obtained through diazo‐couple reaction with 5‐aminotetrazole as starting reactants, and a family of energetic ionic crystals of the 1,3‐bis(5‐tetrazolyl)triazene anions HnBTT(3‐n)‐ with different cations were investigated, including protonated amines (ethanediamine, hydrazinium, aminoguanidine, methylhydrazinium) and Y(H2O)83+. The structures and physicochemical properties of these compounds were characterized by IR, Raman, X‐ray diffraction (XRPD) and TG‐DSC. Ethanediamine salt is the best thermal stable, while hydrazinium salt possess a highest nitrogen rich value of 79.76%. Both of them show a rapid collapse of the BTT main frame, and almost all of the dissociation products are released in the form of gas.