Gd13Fe10C13: Indications of Fe–Fe Multiple Bonding Emerging from Chemical Frustration

We report the synthesis and crystal structure of the carbide Gd13Fe10C13. This compound adopts a new structure type that is remarkable for its “H”-shaped C2FeFeC2 units, which have some of the shortest Fe–Fe contacts known. A bonding analysis using DFT-calibrated Hückel calculations hints that Fe–F...

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Bibliographic Details
Published in:Journal of the American Chemical Society 2012-06, Vol.134 (25), p.10361-10364
Main Authors: Hadler, Amelia B, Fredrickson, Daniel C
Format: Article
Language:English
Subjects:
BONDING
CARBIDES
CRYSTAL STRUCTURE
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
SYNTHESIS
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Summary:We report the synthesis and crystal structure of the carbide Gd13Fe10C13. This compound adopts a new structure type that is remarkable for its “H”-shaped C2FeFeC2 units, which have some of the shortest Fe–Fe contacts known. A bonding analysis using DFT-calibrated Hückel calculations hints that Fe–Fe multiple bonding underlies these short distances. Gd13Fe10C13 undergoes ferromagnetic ordering at ∼55 K.
ISSN:0002-7863
1520-5126
DOI:10.1021/ja3034944