Na4IrO4：一种过渡金属在d5构型中的四方-平面配位
Na4IrO4: Square-Planar Coordination of a Transition Metal in d5 Configuration due to Weak On-Site Coulomb Interactions
摘要：
局域环境和价电子数主要决定过渡金属配合物的电子态和物理性质。例如，在过渡草酸盐如curprates中发现的正方形平面环境通常与d8或d9电子构型相关。在本工作中，我们研究了一个奇异的正方形平面单氧阴离子[IrO 4]^{4-}，如在Na 4 IrO 4中观察到的，Ir（IV）为d^5构型，并通过实验和从头计算表征了化学键。我们发现，由于Ir-5d电子的库仑排斥作用，Na_4 IrO_4在其基态中与Ir（IV）形成了一个正方形平面配位.相反，在其3d对应物Na 4CoO 4中，Co（IV）由于强的电子相关而处于四面体配位。因此，Na 4 IrO 4可以作为一个简单的范例平台，用于研究局部几何形状上的哈伯德型库仑相互作用的分支。
英文摘要：
Local environments and valence electron counts primarily determine the electronic states and physical properties of transition metal complexes. For example, square-planar surroundings found in transition oxometalates such as curprates are usually associated with the d8 or d9 electron configuration. In this work, we address an exotic square-planar mono-oxoanion [IrO4]^{4-} as observed in Na4IrO4 with Ir(IV) in d^5 configuration, and characterize the chemical bonding by experiment and ab initio calculations. We find that Na4IrO4 in its ground state evolves a square-planar coordination for Ir(IV) because of the weak Coulomb repulsion of Ir-5d electrons. In contrast, in its 3d counterpart, Na4CoO4, Co(IV) is in tetrahedral coordination, due to strong electron correlation. Na4IrO4 thus may serve as a simple paradigmatic platform for studying the ramifications of Hubbard type Coulomb interactions on local geometries.
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