"Framework Contraction in Na-stuffed Si(cF136)"

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

doi:10.1021/ic1005049

"Framework Contraction in Na-stuffed Si(cF136)"

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

Research output: Contribution to journal › Article

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
Pages (from-to)	5338–5340
Journal	Journal of Inorganic Chemistry
DOIs	https://doi.org/10.1021/ic1005049
State	Published - Jun 21 2010

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Beekman, M., Nenghabi, E., Biswas, K., Myles, C., Baitinger, M., Grin, Y., & Nolas, G. S. (2010). "Framework Contraction in Na-stuffed Si(cF136)". Journal of Inorganic Chemistry, 5338–5340. https://doi.org/10.1021/ic1005049

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AU - Nenghabi, Emmanuel

AU - Biswas, Koushik

AU - Myles, Charles

AU - Baitinger, Michael

AU - Grin, Yuri

AU - Nolas, George S.

PY - 2010/6/21

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N2 - 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.

AB - 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.

U2 - 10.1021/ic1005049

DO - 10.1021/ic1005049

M3 - Article

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JO - Journal of Inorganic Chemistry

JF - Journal of Inorganic Chemistry

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