Novel phase of the Na-N system in the N-rich region under high pressure

The study of the Na-N system in the N-rich region under high pressure enriches the structural types of polynitrogen structure: four novel structures (P1-NaN7, Cm-NaN7, C2-NaN8, and R 3-NaN8) are proposed. The layered structure of the Cm-NaN7 and R 3-NaN8 phase consisting of the N16 and N18 ring respectively are first proposed in the Na-N system under high pressure. The Cm-NaN7 and R 3-NaN8 phase not only can be stabilized to the ambient conditions, but also the Cm-NaN7 phase can decompose and release energy at 325 K, while the R 3-NaN8 phase can be stable to at least 1000 K. The research shows that the different decomposition barriers and charge transfer are important reasons for the difference of decomposition temperature. The Cm-NaN7 phase is semiconductor phase with a band gap of 0.06 eV, while the R 3-NaN8 phase is metal phase. Furthermore, the excellent energy density, detonation pressure, and detonation velocity of the Cm-NaN7 and R 3-NaN8 phase make them as potential candidates in the application of high energy density materials.