Distribution of Al atoms in the clathrate-I phase Ba<sub>8</sub>Al<sub>x</sub>Si<sub>46-x</sub> at x=6.9
- Bobnar, M.
- Böhme, B.
- Wedel, M.
- Burkhardt, U.
- Ormeci, A.
- Prots, Y.
- Drathen, C.
- Liang, Y.
- Nguyen, H.
- Baitinger, M.
- Grin, Y.
DOIAbstract
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
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