Distribution of Al atoms in the clathrate-I phase Ba8AlxSi46-x at x=6.9

Bobnar, Matej; Böhme, Bodo; Wedel, Michael; Burkhardt, Ulrich; Ormeci, Alim; Prots, Yurii; Drathen, Christina; Liang, Ying; Nguyen, Hong Duong; Baitinger, Michael; Grin, Yuri

doi:10.1039/c5dt01198a

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Distribution of Al atoms in the clathrate-I phase Ba₈Al_xSi_46-x at x=6.9

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

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Böhme, Bodo
Bodo Böhme, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Wedel, Michael
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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

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Ormeci, Alim
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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Liang, Ying
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Nguyen, Hong Duong
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

/persons/resource/persons126529

Baitinger, Michael
Michael Baitinger, 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

Bobnar, M., Böhme, B., Wedel, M., Burkhardt, U., Ormeci, A., Prots, Y., et al. (2015). Distribution of Al atoms in the clathrate-I phase Ba₈Al_xSi_46-x at x=6.9. Dalton Transactions, 44(28), 12680-12687. doi:10.1039/c5dt01198a.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-4FFF-9

Abstract

The clathrate-I phase Ba8AlxSi46-x has been structurally characterized at the composition x = 6.9 (space group Pm (3) over barn, no. 223, a = 10.4645(2) angstrom). A crystal structure model comprising the distribution of aluminium and silicon atoms in the clathrate framework was established: 5.7 Al atoms and 0.3 Si atoms occupy the crystallographic site 6c, while 1.2 Al atoms and 22.8 Si atoms occupy site 24k. The atomic distribution was established based on a combination of Al-27 and Si-29 NMR experiments, X-ray single-crystal diffraction and wavelength-dispersive X-ray spectroscopy.