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 journalArticle

37 Scopus citations

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@Si 28.

Original languageEnglish
Pages (from-to)5338-5340
Number of pages3
JournalInorganic Chemistry
Volume49
Issue number12
DOIs
StatePublished - Jun 21 2010

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    Beekman, M., Nenghabi, E. N., Biswas, K., Myles, C. W., Baitinger, M., Grin, Y., & Nolas, G. S. (2010). Framework contraction in Na-stuffed Si(cF 136). Inorganic Chemistry, 49(12), 5338-5340. https://doi.org/10.1021/ic1005049