Unique structure and high energy properties of lithium-nitrogen compound in the N-rich region

• Published in: Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 2025-01, Vol.311, p.117806, Article 117806
• Main Authors: Niu, Shifeng, Liu, Yuanyuan, Mao, Yusheng, Zhang, Wenjie, Yang, Zhenxing, Zhai, Chunguang, Liu, Shijie, Wang, Hui
• Format: Article
• Language: English
• Subjects: Alkali Metal Nitride; High Energy Density Material; High Pressure; Physical and Chemical Properties; Polymeric Nitrogen
• ISSN: 0921-5107
• DOI: 10.1016/j.mseb.2024.117806

•Four novel structures (P1-LiN7, Pm-LiN8, P1-LiN9 and P1-LiN10) are proposed in the N-rich region.•The unique polynitrogen polymeric structure in the P1-LiN10 phase is discovered for the first time.•The electrical properties show that the P1-LiN7, Pm-LiN8 and P1-LiN9 phases are semiconductor, while the P1-LiN10 phase is a superconductor with 0.23 K at 50 GPa.•The excellent energy properties make the P1-LiN10 phase a good candidate for the high energy density materials. The structure and properties of the Li-N system in the nitrogen-rich region have been systematically studied at 50 GPa. We propose four stable novel phases: P1-LiN7, Pm-LiN8, P1-LiN9 and P1-LiN10. The polynitrogen polymeric structure in the P1-LiN10 phase is discovered for the first time: the N atoms exist in the form of nitrogen chains, which contain N5 rings, and every two the N5 rings are connected by five N atoms. The analysis of electrical properties shows that the P1-LiN7, Pm-LiN8 and P1-LiN9 phases are semiconductor, while the P1-LiN10 phase is a superconductor with 0.23 K at 50 GPa. The N atoms in the P1-LiN10 phase all exist in the sp3 hybrid form. The high energy density, and excellent detonation pressure, detonation velocity performance of the P1-LiN10 phase make it good candidate for high energy density materials.