NDLI: Using Mössbauer spectroscopy to choose the sites that can be occupied by divalent tin

Content Provider	Springer Nature Link
Author	Dénès, Georges Merazig, Hocine Muntasar, Abdualhafed
Copyright Year	2014
Abstract	Mössbauer spectroscopy can be a useful structural tool to assist crystallographic methods for site assignment when the compound under investigation contains divalent tin. The goal of this work was to show that the structure of tin(II) fluoride, also know as stannous fluoride, SnF2, could have been solved 14 years earlier if Mössbauer spectroscopic results, already known, had been used. A first attempt to solve the crystal structure, carried out by Bergerhoff in 1962 seemed to find the tin positions, however, it failed to find the positions of fluorine. Further extensive studies by Dénès et al. in the mid 1970s yielded the same results as those of Bergerhoff, despite the use of a Nonius CAD-4 automatic diffractometer, in contrast with Bergerhoff’s film work. The tin positions yielded a residual of 0.23, and Fourier difference maps showed significant electron density that could be fluorine atoms, however, their number did not match the number of fluorine atoms expected and several F-F distances were way too short. In addition, refinement using these possible fluorine positions led to no improvement of the residual factor. Finally, the crystal structure was published by McDonald et al. in 1976. It was found that the tin sublattice determined by Bergerhoff was basically correct, except that half of the tin atoms found by Bergerhoff to be on the (4b) and (4e) special Wyckoff sites were actually on the (8f) general site. A translation of the origin of the unit-cell by the [1/8, 0, 3/16] vector allows to change the tin Wyckoff sites from (4b), (4e) and (8f) to two (8f) sites, while keeping the basic spatial distribution of tin. A method has now been designed, using 119Sn Mössbauer spectroscopy, to test the suitability of some Wyckoff sites for divalent tin, using the Mössbauer spectrum. The tin(II) doublet (δ = 3.430(3) mm/s, Δ = 1.532(3) mm/s) shows that the lone pair is on a hybrid orbital, therefore, it is stereoactive, and it results that tin cannot be on either the (4b) or (4e) tin site since both an inversion center and a 2-fold axis would generate a second lone pair unless the 2-fold axis were along the tin-lone pair axis.
Starting Page	79
Ending Page	87
Page Count	9
File Format	PDF
ISSN	03043843
Journal	Hyperfine Interactions
Volume Number	226
Issue Number	1-3
e-ISSN	15729540
Language	English
Publisher	Springer International Publishing
Publisher Date	2014-03-15
Publisher Place	Cham
Access Restriction	Subscribed
Subject Keyword	Wyckoff sites Site symmetry Lone pair stereoactivity Divalent tin Mössbauer spectroscopy Nuclear Physics, Heavy Ions, Hadrons Atomic, Molecular, Optical and Plasma Physics Condensed Matter Physics Surfaces and Interfaces, Thin Films
Content Type	Text
Resource Type	Article
Subject	Nuclear and High Energy Physics Atomic and Molecular Physics, and Optics Physical and Theoretical Chemistry Condensed Matter Physics

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