Extended X-Ray Absorption Fine Structure Spectroscopy and First-Principles Study of Snwo4
Physica scripta(2014)
摘要
The local atomic structure in alpha- and beta-SnWO4 was studied by synchrotron radiation W L-3-edge x-ray absorption spectroscopy at 10 and 300 K. Strongly distorted WO6 octahedra were found in alpha-SnWO4, whereas nearly regular WO4 tetrahedra were observed in alpha-SnWO4, confirming previous results. The structural results obtained were supported by the first-principles calculations, suggesting that the second-order Jahn-Teller effect is responsible for octahedral distortion.
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关键词
tin tungstate,EXAFS,W L-3-edge,ab initio calculation,Jahn-Teller effect
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