"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

Physics

Research output: Contribution to journal › Article › peer-review

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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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.",

author = "Matt Beekman and Emmanuel Nenghabi and Koushik Biswas and Charles Myles and Michael Baitinger and Yuri Grin and Nolas, {George S.}",

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T1 - "Framework Contraction in Na-stuffed Si(cF136)"

AU - Beekman, Matt

AU - Nenghabi, Emmanuel

AU - Biswas, Koushik

AU - Myles, Charles

AU - Baitinger, Michael

AU - Grin, Yuri

AU - Nolas, George S.

PY - 2010/6/21

Y1 - 2010/6/21

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

SP - 5338

EP - 5340

JO - Journal of Inorganic Chemistry

JF - Journal of Inorganic Chemistry

ER -