Using dichloro-glyoxime, sodium azide and dimethyl formamide (DMF) as primary materials, the 1, 1′-dihydroxy-5, 5′-bistetrazole (1, 1′-BTO) was synthesized. Then, it was reacted with the hydroxylamine hydrochloride to form the target compound dihydroxylammonium 5, 5′-bistetrazole-1, 1′-diolate(TKX-50) with a yield of 73.2%. Its structure was simulated by Gaussian software at the B3LYP/6-31++G level. Results show that there are strong inter-and intra-molecular hydrogen bonds in the solid crystal. These hydrogen bonds effectively improve the density of TKX-50 to 1.918 g·cm^-3. Based on this density, detonation parameters were calculated. The detonation velocity reaches 9698 m·s^-1, the detonation pressure is 42.4 GPa, friction sensitivity is 120 N, and impact sensivity is 20 J.