Novel triadius-like N₄ specie of iron nitride compounds under high pressure.

ABSTRACT: Various nitrogen species in nitrides are fascinating since they often appear with these nitride as superconductors, hard materials, and high-energy density. As a typical complex, though iron nitride has been intensively studied, nitrogen species in the iron-nitrogen (Fe-N) compounds only have been confined to single atom (N) or molecule nitrogen (N₂). Using a structure search method based on the CALYPSO methodology, unexpectedly, we here revealed two new stable high pressure (HP) states at 1:2 and 1:4 compositions with striking nitrogen species. The results show that the proposed FeN₂ stabilizes by a break up of molecule N₂ into a novel planar N₄ unit (P6₃/mcm, >228 GPa) while FeN₄ stabilizes by a infinite 1D linear nitrogen

SUBMITTER: Chen Y 

PROVIDER: S-EPMC6045616 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature