title: Distribution of Al atoms in the clathrate-I phase Ba8AlxSi46-x at x = 6.9.
abstract: 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.
authors.affiliation: Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, Germany. grin@cpfs.mpg.de.
authors.forename: Matej
authors.initials: M
authors.lastname: Bobnar
authors.forename: Bodo
authors.initials: B
authors.lastname: Böhme
authors.forename: Michael
authors.initials: M
authors.lastname: Wedel
authors.forename: Ulrich
authors.initials: U
authors.lastname: Burkhardt
authors.forename: Alim
authors.initials: A
authors.lastname: Ormeci
authors.forename: Yurii
authors.initials: Y
authors.lastname: Prots
authors.forename: Christina
authors.initials: C
authors.lastname: Drathen
authors.forename: Ying
authors.initials: Y
authors.lastname: Liang
authors.forename: Hong Duong
authors.initials: HD
authors.lastname: Nguyen
authors.forename: Michael
authors.initials: M
authors.lastname: Baitinger
authors.forename: Yuri
authors.initials: Y
authors.lastname: Grin