文献类型：期刊文献

英文题名：Distribution of Al atoms in the clathrate-I phase Ba8AlxSi46-x at x=6.9

作者：Bobnar, Matej[1];Boehme, Bodo[1];Wedel, Michael[1,2];Burkhardt, Ulrich[1];Ormeci, Alim[1];Prots, Yurii[1];Drathen, Christina[3];Liang, Ying[1,4];Hong Duong Nguyen[1];Baitinger, Michael[1];Grin, Yuri[1]

机构：[1]Max Planck Inst Chem Phys Fester Stoffe, D-01187 Dresden, Germany;[2]Paul Scherrer Inst, CH-5232 Villigen, Switzerland;[3]European Synchrotron Radiat Facil, F-38043 Grenoble, France;[4]E China Univ Sci & Technol, Sch Sci, Inst Nucl Technol & Applicat, Shanghai 200237, Peoples R China

年份：2015

卷号：44

期号：28

起止页码：12680

外文期刊名：DALTON TRANSACTIONS

收录：;EI(收录号：20152801025128);WOS:【SCI-EXPANDED(收录号:WOS:000357899600030)】；

基金：The authors are indebted to Prof. G. S. Nolas for fruitful discussions and acknowledge financial support within the BMBF project IN-TEG. Yu. G., M. B., B. B. and H. D. N. greatly appreciate funding of the German Research Foundation (priority program 1415).

语种：英文

外文关键词：Energy dispersive spectroscopy - Hydrates - Nuclear magnetic resonance spectroscopy - Silicon compounds - Aluminum - Atoms - Crystal atomic structure - Aluminum compounds - Single crystals

摘要：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.