Pressure-induced stability and polymeric nitrogen in alkaline earth metal N-rich nitrides (XN₆, X = Ca, Sr and Ba): a first-principles study.

ABSTRACT: Multi-nitrogen or polynitrogen compounds can be used as potential high energy-density materials, so they have attracted great attention. Nitrogen can exist in alkaline earth metal nitrogen-rich (N-rich) compounds in the form of single or double bonds. In recent years, to explore N-rich compounds which are stable and easy to synthesize has become a new research direction. The N-rich compounds XN₆ (X = Ca, Sr and Ba) have been reported under normal pressure. In order to find other stable crystal structures, we have performed XN₆ (X = Ca, Sr and Ba) exploration under high pressure. We found that SrN₆ has a new P1̄ phase at a pressure of 22 GPa and an infinite nitrogen chain structure, and BaN₆ has a new C2/m phase at 110 GPa, wi

SUBMITTER: Liu Z 

PROVIDER: S-EPMC9033170 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature