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A New Phase in the Binary Iron Nitrogen System?—The Prediction of Iron Pernitride, FeN 2
Author(s) -
Wessel Michael,
Dronskowski Richard
Publication year - 2011
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201003143
Subject(s) - antibonding molecular orbital , magnetic moment , crystallography , chemistry , bulk modulus , crystal structure , saturation (graph theory) , phase (matter) , thermodynamics , condensed matter physics , physics , atomic orbital , mathematics , organic chemistry , quantum mechanics , combinatorics , electron
Among numerous different AB 2 structures with the hypothetical composition FeN 2 , the structures lying lowest in energy have been determined by a series of density‐functional electronic‐structure calculations. The most likely FeN 2 phase crystallizing in the space group R $\bar 3$ m must be considered an iron pernitride incorporating binuclear NN units ( d =1.275 Å) with an anionic charge of 2−. This high‐pressure magnetic phase with a bulk modulus of about 192 GPa and an iron saturation moment of approximately 1.68 μ B should already form at a pressure of 17 GPa at an assumed reaction temperature of 1000 K. Besides bonding FeN interactions, antibonding NN and FeFe interactions exist in the crystal structure.