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

Autor: Bobnar M; Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, Germany. grin@cpfs.mpg.de., Böhme B, Wedel M, Burkhardt U, Ormeci A, Prots Y, Drathen C, Liang Y, Nguyen HD, Baitinger M, Grin Y
Jazyk: angličtina
Zdroj: Dalton transactions (Cambridge, England : 2003) [Dalton Trans] 2015 Jul 28; Vol. 44 (28), pp. 12680-7.
DOI: 10.1039/c5dt01198a
Abstrakt: The clathrate-I phase Ba8AlxSi46-x has been structurally characterized at the composition x = 6.9 (space group Pm3[combining macron]n, no. 223, a = 10.4645(2) Å). 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 (27)Al and (29)Si NMR experiments, X-ray single-crystal diffraction and wavelength-dispersive X-ray spectroscopy.
Databáze: MEDLINE