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Synthesis and X-Ray Characterization of Silicon Clathrates

✍ Scribed by Ganesh K Ramachandran; Jianjun Dong; Jason Diefenbacher; Jan Gryko; Robert F Marzke; Otto F Sankey; Paul F McMillan

Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
544 KB
Volume
145
Category
Article
ISSN
0022-4596

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✦ Synopsis

We report on the synthesis and characterization of two silicon clathrates, Na 8 Si 46 and Na x Si 136 (x ‫؍‬ 4+23), by powder X-ray di4raction, combined with Rietveld pro5le analysis. In Na 8 Si 46 , no deviation from the ideal stoichiometry is observed. In Na x Si 136 , systematic changes in X-ray di4raction intensities enable the Na content and site occupancy to be characterized. In the same structure, we observe a &0.5% increase in the unit cell edge upon progressing from Na 4 Si 136 to Na 23 Si 136 . A statistical mechanical model, combined with experimental data for this phase reveals a preference for the removal of sodium from the smaller of the two available cages by 0.190$0.050 eV.

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