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Cocrystallization of energetic materials has emerged as a strategy to modulate properties through directed selection of coformers. Here, the cocrystallization of a high-nitrogen energetic material, 3,6-bis­(1H-1,2,3,4-tetrazol-5-ylamino)-s-tetrazine (BTATz), is detailed. The utility of electrostatic potential maps to predict the behavior of coformers with BTATz is demonstrated as well as a critical requirement for regions of sufficiently negative electrostatic potential on the coformer (V s,min). Cocrystal structures are compared to the solvent-free structure of BTATz, determined here for the first time. The new materials exhibit good thermal stability (>200 °C) and are insensitive to impact. Cocrystallization of BTATz demonstrates the capability of high-nitrogen energetic materials to form multicomponent crystal systems and reaffirms the ability of coformers to modulate energetic performance.

In this study, we present a new aprotic solvent, 2,4-dimethoxy-2,4-dimethylpentan-3-one (DMDMP), which is designed to resist nucleophilic attack and hydrogen abstraction by reduced oxygen species. Li-O cells using DMDMP solutions were successfully cycled. By various analytical measurements, we showed that even after prolonged cycling only a negligible amount of DMDMP was degraded. We suggest that the observed capacity fading of the Li-O DMDMP-based cells was due to instability of the lithium anode during cycling. The stability toward oxygen species makes DMDMP an excellent solvent candidate for many kinds of electrochemical systems which involve oxygen reduction and assorted evaluation reactions.

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