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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). 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. doi:10.1002/anie.201411959.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0026-B52C-1 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-5309-D
Genre: Journal Article

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 Creators:
Kanungo, Sudipta1, Author              
Yan, Binghai2, Author              
Merz, Patrick3, Author              
Felser, Claudia4, Author              
Jansen, Martin3, Author              
Affiliations:
1Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              
2Binghai Yan, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863427              
3Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863425              
4Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863429              

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Free keywords: ab initio calculations, coordination geometry, electronic structure, oxometalates, transition metals
 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 IrIV has a d5 configuration, and characterize the chemical bonding through experiments and by ab initio calculations. We find that the IrIV 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 CoIV 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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Language(s): eng - English
 Dates: 2015-04-12
 Publication Status: Published online
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1002/anie.201411959
BibTex Citekey: ANIE:ANIE201411959
 Degree: -

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Title: Angewandte Chemie International Edition
  Abbreviation : Angew. Chem. Int. Ed.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 54 (18) Sequence Number: - Start / End Page: 5417 - 5420 Identifier: ISSN: 1521-3773
CoNE: /journals/resource/0570-0833