Framework contraction in Na-stuffed Si(cF 136)

Matt Beekman, Emmanuel N. Nenghabi, Koushik Biswas, Charles W. Myles, Michael Baitinger, Yuri Grin, George S. Nolas

Research output: Contribution to journalArticlepeer-review

40 Scopus citations


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@Si 28.

Original languageEnglish
Pages (from-to)5338-5340
Number of pages3
JournalInorganic Chemistry
Issue number12
StatePublished - Jun 21 2010

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