Institute of Inorganic Chemistry, RWTH Aachen University, Aachen, Germany.
Chemistry. 2011 Feb 25;17(9):2598-603. doi: 10.1002/chem.201003143. Epub 2011 Feb 2.
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 R3m must be considered an iron pernitride incorporating binuclear N-N 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 Fe-N interactions, antibonding N-N and Fe-Fe interactions exist in the crystal structure.
在具有假设组成 FeN(2) 的众多不同 AB(2) 结构中，通过一系列密度泛函电子结构计算确定了能量最低的结构。在空间群 R3m 中结晶的最可能的 FeN(2) 相必须被认为是一种铁过氮化物，其中包含双核 N-N 单元（d=1.275 Å），带 2-的阴离子电荷。这种高压磁性相具有约 192 GPa 的体弹模量和约 1.68 μ(B) 的铁饱和磁矩，应在假设的反应温度 1000 K 下在 17 GPa 的压力下形成。除了 Fe-N 相互作用外，晶体结构中还存在 N-N 和 Fe-Fe 反键相互作用。
