High-pressure phases and pressure-induced phase transition of MoN6 and ReN6

We report two new nitrogen-rich Transition metal nitrides, MoN6 and ReN6, by crystal structure searching technique. Under high pressure, MoN6 will undergo phase transition (from R-3m to Pm-3 phase) at 54 GPa, and ReN6 always keep the R-3m phase in the pressure range from 50 to 100 GPa. There are benzene-like six-membered “N6” rings with nitrogen single bonds in the R-3m phase structures, indicating that MoN6 and ReN6 are expected to be the high-energy-density materials.

Source: Physics Letters A - May 7, 2019 Category: Physics Source Type: research