Complexes with 5-Nitro-3-(Trinitromethyl)-1 <i>H</i> -1,2,4-Triazole as the Oxygen Supply System: A Series of Core–Shell-Like Energetic Complexes with High Oxygen Content and Low Mechanical Sensitivity

In recent years, to achieve a more efficient balance between the energy performance and stability of energetic materials, various novel material concepts have been widely applied in the development of energetic compounds. In this study, a series of core-shell-like energetic coordination complexes (ECCs) were synthesized, characterized by oxygen-rich energetic anions serving as the outer shell and nonenergetic hexaamminecobalt (or hexaammineruthenium) cations as the inner core. Crystallographic data revealed that the nonenergetic cores and energetic shells in these core-shell-like architectures are interconnected through extensive hydrogen-bonding interactions. This structural feature mitigates the repulsive interactions between nitro oxygen atoms in the polynitro moieties, thereby conferring high stability to the ECCs (<i>IS</i>: 11∼30 J; <i>FS</i>: 100∼300 N). Meanwhile, benefiting from the high density and elevated oxygen content of their overall structures, these ECCs exhibit excellent detonation performance (<i>D</i>_v: 6.496∼8.373 km s^-1; <i>P</i>: 15.7∼31.6 GPa). This research offers a promising strategy for the exploration of new high-energy explosive molecules with low sensitivity and high energy density.