All-nitrogen Analogue of Ozone: Li₃N₃ Species

A theoretical study of ozone isoelectronic Li3N3 species has been performed. Ab initio electronic structure calculations prove the viability of the ozone-like Li3N3 molecule that might become synthesized. The predicted Li3N3 species with a novel N3(3-) molecular motif possess structural and chemical bonding features similar to that of O3 molecules and can thus be considered as an "all-nitrogen ozone".