Abstract
Systematic crystal structure refinements from powder X-ray diffraction data as well as density functional theory calculations demonstrate that the silicon clathrate II Si(cF136) exhibits a lattice contraction as Na is introduced solely into the Si28 cages. When the Si20 cages, in addition, begin to be filled with Na, a contrasting lattice expansion results. The nonmonotonic structural response to filling is an indication of markedly dissimilar guest-framework interactions for Na@Si20 and Na@Si28.
Original language | English |
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Pages (from-to) | 5338–5340 |
Journal | Journal of Inorganic Chemistry |
DOIs | |
State | Published - Jun 21 2010 |