Framework Contraction in Na-Stuffed Si(cF136)

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...

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Bibliographic Details
Published in:Inorganic chemistry 2010-06, Vol.49 (12), p.5338-5340
Main Authors: Beekman, Matt, Nenghabi, Emmanuel N, Biswas, Koushik, Myles, Charles W, Baitinger, Michael, Grin, Yuri, Nolas, George S
Format: Article
Language:English
Subjects:
encapsulation
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
MATERIALS SCIENCE
systematic crystal structure
X-ray diffraction
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Summary: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.
ISSN:0020-1669
1520-510X
DOI:10.1021/ic1005049