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Among numerous different AB2 structures with the hypothetical composition FeN2, the structures lying lowest in energy have been determined by a series of density‐functional electronic‐structure calculations. The most likely FeN2 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...
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