Creating cyclo-N_5^+ cation and assembling N_5^+N_5^- salt via electronegativity co-matching in tailored ionic compounds
arxiv(2024)
Abstract
The recent discovery of crystalline pentazolates marks a major advance in
polynitrogen science and raises prospects of making the long-touted potent
propellant N_5^+N_5^- salt. However, despite the synthesis of
cyclo-N_5^- anion in pentazolates, counter cation cyclo-N_5^+
remains elusive due to the strong oxidizing power of pentazole ion; moreover,
pure N_5^+N_5^- salt is known to be unstable. Here, we devise a new
strategy for making rare cyclo-N_5^+ cation and assembling the
long-sought N_5^+N_5^- salt in tailored ionic compounds, wherein
the negative/positive host ions act as oxidizing/reducing agents to form
cyclo-N_5^+/N_5^- species. This strategy is implemented via an
advanced computational crystal structure search, which identifies XN_5N_5F
(X = Li, Na, K) compounds that stabilize at high pressures and remain viable at
ambient pressure-temperature conditions based on ab initio molecular
dynamics simulations. This finding opens an avenue for creating and stabilizing
N_5^+N_5^- salt assembly in ionic compounds, where cyclo-N_5
species are oxidized/reduced via co-matching with host ions of high/low
electronegativity. The present results demonstrate novel polynitrogen
chemistry, and these findings offer new insights and prospects in the design
and synthesis of diverse chemical species that exhibit unusual charge states,
bonding structures, and superior functionality.
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