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Energetic mono- and dicationic 3,4-diaminotriazolium salts have been prepared by combining stoichiometric amounts (1:1 or 2:1 molar ratio) of 3,4-diaminotriazole with various oxygen-containing tetrazoles, and the structures have been confirmed by single-crystal XRD for the first time. All structures are dominated by a strong hydrogen-bond network owing to both amino groups and oxygen in the molecule. All salts, except 7, exhibit excellent thermal stabilities with decomposition temperatures over 200 °C. Based on experimental densities and theoretical calculations carried out by using the Gaussian 03 suite of programs, all salts have calculated detonation pressures (20.3-33.9 GPa) and velocities (7095-8642 m s−1). [ABSTRACT FROM AUTHOR]