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Unconventional Metal–Framework Interaction in MgSi5

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Hübner,  Julia-Maria
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Carrillo-Cabrera,  Wilder
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Prots,  Yurii
Yuri Prots, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Bobnar,  Matej
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Schwarz,  Ulrich
Ulrich Schwarz, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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

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Citation

Hübner, J.-M., Carrillo-Cabrera, W., Prots, Y., Bobnar, M., Schwarz, U., & Grin, Y. (2019). Unconventional Metal–Framework Interaction in MgSi5. Angewandte Chemie International Edition, 58, 12914-12918. doi:10.1002/anie.201907432.


Cite as: https://hdl.handle.net/21.11116/0000-0004-983C-E
Abstract
The silicon-rich cage compound MgSi5 was obtained by high-pressure high-temperature synthesis. Initial crystal structure determination by electron diffraction tomography provided the basis for phase analyses in the process of synthesis optimization, finally facilitating the growth of single crystals suitable for X-ray diffraction experiments. The crystal structure of MgSi5 (space group Cmme, Pearson notation oS24, a=4.4868(2) Å, b=10.1066(5) Å, and c=9.0753(4) Å) constitutes a new type of framework of four-bonded silicon atoms forming Si15 cages enclosing the Mg atoms. Two types of smaller Si8 cages remain empty. The atomic interactions are characterized by two-center two-electron bonds within the silicon framework. In addition, there is evidence for multi-center Mg−Si bonding in the large cavities of the framework and for lone-pair-like interactions in the smaller empty voids. © 2019 Wiley-VCH Verlag GmbH Co. KGaA, Weinheim