Cocrystals of polynitrogen compounds as a basis for promising energetic materials: crystal structure prediction methods, their experimental verification, and evaluation of cocrystal properties

The review concerns methods for modeling the crystal structure of polynitrogen compounds and their cocrystals. The state of the art in chemical research into (co)crystals of energetic compounds is described. Various structure modeling methods (including original ones) are considered and analyzed, and criteria for cocrystal formation at different co-former ratios are proposed. The results are discussed of studies on the search for crystal packings of various polynitrogen compounds and their cocrystals, on prediction of the possibility of cocrystal formation, and targeted synthesis of new substances. The predictive power of the developed structure modeling methods is confirmed by the results of X-ray diffraction studies of the synthesized cocrystals. Prospects for application of certain cocrystals as a basis for energetic materials are outlined.