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

doi:10.1021/ic1005049

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

Physics

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

40 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 language	English
Pages (from-to)	5338-5340
Number of pages	3
Journal	Inorganic Chemistry
Volume	49
Issue number	12
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@Si 28.",

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

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T1 - Framework contraction in Na-stuffed Si(cF 136)

AU - Beekman, Matt

AU - Nenghabi, Emmanuel N.

AU - Biswas, Koushik

AU - Myles, Charles W.

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@Si 28.

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@Si 28.

UR - http://www.scopus.com/inward/record.url?scp=77953586274&partnerID=8YFLogxK

U2 - 10.1021/ic1005049

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SP - 5338

EP - 5340

JO - Inorganic Chemistry

JF - Inorganic Chemistry

SN - 0020-1669

IS - 12

ER -

Framework contraction in Na-stuffed Si(cF 136)

Abstract

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