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

Sci Rep 2018 Jul 13;8(1):10670. Epub 2018 Jul 13.

State Key Lab of Superhard Materials, Jilin University, Changchun, 130012, China.

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 (N). 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 FeN stabilizes by a break up of molecule N into a novel planar N unit (P6/mcm, >228 GPa) while FeN stabilizes by a infinite 1D linear nitrogen chains N∞ (P-1, >50 GPa; Cmmm, >250 GPa). In the intriguing N specie of P6/mcm-FeN, we find that it possesses three equal N = N covalent bonds and forms a perfect triadius-like configuration being never reported before. This uniqueness gives rise to a set of remarkable properties for the crystal phase: it is identified to have a good mechanical property and a potential for phonon-mediated superconductivity with a T of 4-8 K. This discovery puts the Fe-N system into a new class of desirable materials combining advanced mechanical properties and superconductivity.

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http://dx.doi.org/10.1038/s41598-018-29038-wDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6045616PMC
July 2018
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