Creating cyclo-N$_5$$^{+}$ cation and assembling N$_5$$^{+}$N$_5$$^{-}$ salt via electronegativity co-matching in tailored ionic compounds

• DOI: 10.48550/arxiv.2405.06262
• Publication Date: 2024-05-10
• Authors: Bi Zhang; Xin Yu; Meiling Xu; Yiming Zhang; Yinwei Li; Yanchao Wang; Changfeng Chen
• Keywords: Electronegativity; Ionic radius

The recent discovery of crystalline pentazolates marks a major advance in polynitrogen science and raises prospects making the long-touted potent propellant N$_5$$^{+}$N$_5$$^{-}$ salt. However, despite synthesis cyclo-N$_5$$^{-}$ anion pentazolates, counter cation cyclo-N$_5$$^{+}$ remains elusive due to strong oxidizing power pentazole ion; moreover, pure salt is known be unstable. Here, we devise new strategy for rare assembling long-sought tailored ionic compounds, wherein negative/positive host ions act as oxidizing/reducing agents form cyclo-N$_5$$^{+}$/N$_5$$^{-}$ species. This implemented via an advanced computational crystal structure search, which identifies XN$_5$N$_5$F (X = Li, Na, K) compounds that stabilize at high pressures remain viable ambient pressure-temperature conditions based on \textit{ab initio} molecular dynamics simulations. finding opens avenue creating stabilizing assembly where cyclo-N$_5$ species are oxidized/reduced co-matching with high/low electronegativity. present results demonstrate novel chemistry, these findings offer insights design diverse chemical exhibit unusual charge states, bonding structures, superior functionality.