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Na2B6Si2: A Prototype Silico-boride with Closo (B6)2- Clusters

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

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Jung,  Walter
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Baitinger,  Michael
Michael Baitinger, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Grin,  Juri
Juri Grin, 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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Citation

Carrillo-Cabrera, W., Hübner, J.-M., Freccero, R., Jung, W., Baitinger, M., Grin, J., et al. (2024). Na2B6Si2: A Prototype Silico-boride with Closo (B6)2- Clusters. Journal of the American Chemical Society, 146(36), 24759-24763. doi:10.1021/jacs.4c08745.


Cite as: https://hdl.handle.net/21.11116/0000-000F-D3DA-D
Abstract
The compound Na2B6Si2 was synthesized under high-pressure, high-temperature conditions at pressures ranging from 6 to 9.5 GPa and temperatures from 1070 to 1270 K before quenching to room temperature followed by slow decompression. The crystal structure was determined from microcrystals using precession-assisted electron diffraction tomography, validated by dynamical refinement and full-profile refinements using optimized coordinates from quantum chemical calculations (space group R3̅m, Pearson symbol hR30, a = 5.0735(1) Å and c = 16.0004(7) Å). The atomic arrangement consists of a unique framework formed by electron-precise octahedral closo (B6)2- clusters connected via ethane-like (Si2)0 dumbbells. The Na+ cations occupy cavities in the hierarchical variation of a Heusler-type framework. The balance (Na+)2([B6]2-)(Si0)2 reveals an electron precise Zintl-Wade phase, which is in line with electronic band structure calculations predicting semiconducting behavior. © 2024 The Authors. Published by American Chemical Society.