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Although numerous non-metallic pentazolate (cyclo-N5−) salts have been synthesized and investigated, no cyclo-N5− salt containing cage-like cations has been reported to date. To identify how cage-like cations impact the structures and properties of cyclo-N5− salts, we synthesized and examined two cyclo-N5− salts (C10H18N6 and C6H14N12) based on cage-like cations. Furthermore, the structures and performances of these cyclo-N5− salts were compared. The results suggest that the cyclo-N5− salts based on cage-like cations possess good insensitivity (IS > 40 N, FS > 360 J), which provides a good idea for developing new energetic salts with low sensitivity. Furthermore, we compared C6H14N12 with chain-like cationic pentazolate salt based on a similar structure and reported that C6H14N12 demonstrated improved density and detonation performance. This result indicates that selecting cage-like cations as antagonistic ions to cyclo-N5− anions may be an improved choice compared to chain-like cations having similar structures. [ABSTRACT FROM AUTHOR]

Abstract: The experimental detection and synthesis of pentazole (HN5) and its anion (cyclo‐N5−) have been actively pursued for the past hundred years. The synthesis of an aesthetic three‐dimensional metal–pentazolate framework (denoted as MPF‐1) is presented. It consists of sodium ions and cyclo‐N5− anions in which the isolated cyclo‐N5− anions are preternaturally stabilized in this inorganic open framework featuring two types of nanocages (Na20N60 and Na24N60) through strong metal coordination bonds. The compound MPF‐1 is indefinitely stable at room temperature and exhibits high thermal stability relative to the reported cyclo‐N5− salts. This finding offers a new approach to create metal–pentazolate frameworks (MPFs) and enables the future exploration of interesting pentazole chemistry and also related functional materials. [ABSTRACT FROM AUTHOR]