Discovering stable polymeric nitrogen phases and exploring their properties are crucial for energy storage and conversion, garnering significant attention. In this study, we investigate the formation possibility of a stable compound between Ar and N2 through ab initio calculations under low-pressure conditions (0–100 GPa). The novel super nitride, Imm2 ArN10, is designed to demonstrate robust thermodynamic stability under high pressures (91 GPa) and showcase the unique host–guest structure, in which guest atoms (Ar) are trapped inside the host polymeric N10. Significantly, given the weak interaction between Ar and N atoms and a channel parallel to the c-crystallographic axis in ArN10, we propose a novel method to stabilize the previously unknown polymeric nitrogen structure, Imm2-N10, by removing the guest argon atoms from the natural channels of ArN10. Imm2 ArN10 and N10 are thermodynamically and dynamically stable, with energy densities of 9.1 kJ g−1 and 12.3 kJ g−1, respectively—more than twice that of TNT. Additionally, ArN10 and N10 stand out as leading green energetic materials, boasting a superior explosion velocity of 17.56 km s−1 and a detonation pressure of 1712 kbar, surpassing that of TNT. These findings significantly impact on the creation of pure nitrogen frameworks through chemical reactions involving inert elements under high pressure.
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