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Position-Space Bonding Indicators for Hexaborides of Alkali, Alkaline-Earth, and Rare-Earth Metals in Comparison to the Molecular Crystal K2[B6H6]

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons126542

Börrnert,  C.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126626

Grin,  Y.
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126896

Wagner,  F. R.
Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Zitation

Börrnert, C., Grin, Y., & Wagner, F. R. (2013). Position-Space Bonding Indicators for Hexaborides of Alkali, Alkaline-Earth, and Rare-Earth Metals in Comparison to the Molecular Crystal K2[B6H6]. Zeitschrift für Anorganische und Allgemeine Chemie, 639(11 Sp. Iss. SI), 2013-2024. doi:10.1002/zaac.201200514.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0015-1E56-D
Zusammenfassung
The crystal structure of the hexaborides MB6 of alkali, alkaline-earth, and rare-earth metals displays a network of interconnected B-6 octahedra, while isolated B6H6 units occur in the molecular crystal K-2[B6H6]. For the case of a total charge transfer of two electrons from the metal atoms, the B-6 units serve as classical examples of electron deficient clusters. QTAIM and ELI-D analyses of chemical bonding based on solid state DFT/APW+lo quantum chemical calculations were performed. Consistent with Wade's rules, a number of about seven endohedral bonds for the octahedral units is recovered from the delocalization index (DI). Detailed analyses of two- and three-center delocalization indices yield a clear two-center character of the exohedral B-B bonds and a mixed two- and three-center character of the endohedral B-B bonds. The picture obtained by topological analysis of ELI-D is in agreement with the DI results. With changing effective electron transfer from the metal atoms, electronic saturation of the intra-cluster bonding is found, which leads to the notion of generally two-valent rare-earth atoms in MB6 hexaborides.