Sodium Site Exchange and Migration in a Polar Stuffed-Cristobalite Framework Structure
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چکیده
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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 Si(28) cages. When the Si(20) cages, in addition, begin to be filled with Na, a contrasting lattice expansion results. The nonmonotonic structural respo...
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ژورنال
عنوان ژورنال: Inorganic Chemistry
سال: 2021
ISSN: 0020-1669,1520-510X
DOI: 10.1021/acs.inorgchem.1c00319