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Na4IrO4: Square-Planar Coordination of a Transition Metal in d5 Configuration due to Weak On-Site Coulomb Interactions

Kanungo S, Yan B, Merz P, Felser C, Jansen M (2015)

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Publication Type: Journal article

Publication year: 2015

Journal

Book Volume: 54

Pages Range: 5417-5420

Journal Issue: 18

DOI: 10.1002/anie.201411959

Abstract

Local environments and valence electron counts primarily determine the electronic states and physical properties of transition-metal complexes. For example, square-planar coordination geometries found in transition-metal oxometalates such as cuprates are usually associated with the d⁸ or d⁹ electron configuration. In this work, we address an unusual square-planar single oxoanionic [IrO4]^4- species, as observed in Na4IrO4 in which Ir^IV has a d⁵ configuration, and characterize the chemical bonding through experiments and by ab initio calculations. We find that the Ir^IV center in ground-state Na4IrO4 has square-planar coordination geometry because of the weak Coulomb repulsion of the Ir-5d electrons. In contrast, in its 3d counterpart Na4CoO4, the Co^IV center is tetrahedrally coordinated because of strong electron correlation. Na4IrO4 may thus serve as a simple yet important example to study the ramifications of Hubbard-type Coulomb interactions on local geometries.

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How to cite

APA:

Kanungo, S., Yan, B., Merz, P., Felser, C., & Jansen, M. (2015). Na4IrO4: Square-Planar Coordination of a Transition Metal in d5 Configuration due to Weak On-Site Coulomb Interactions. Angewandte Chemie International Edition, 54(18), 5417-5420. https://doi.org/10.1002/anie.201411959

MLA:

Kanungo, Sudipta, et al. "Na4IrO4: Square-Planar Coordination of a Transition Metal in d5 Configuration due to Weak On-Site Coulomb Interactions." Angewandte Chemie International Edition 54.18 (2015): 5417-5420.

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