IrN4 and IrN7 as potential high-energy-density materials.

Transition metal nitrides have attracted great interest due to their unique crystal structures and applications. Here, we predict two N-rich iridium nitrides (IrN4 and IrN7) under moderate pressure through first-principles swarm-intelligence structural searches. The two new compounds are composed of stable IrN6 octahedrons and interlinked with high energy polynitrogens (planar N4 or cyclo-N5). Balanced structural robustness and energy content result in IrN4 and IrN7 being dynamically stable under ambient conditions and potentially as high energy density materials. The calculated energy densities for IrN4 and IrN7 are 1.3 kJ/g and 1.4 kJ/g, respectively, comparable to other transition metal nitrides. In addition, IrN4 is predicted to have good tensile (40.2 GPa) and shear strengths (33.2 GPa), as well as adequate hardness (20 GPa). Moderate pressure for synthesis and ambient pressure recoverability encourage experimental realization of these two compounds in near future.