A Spectroscopic and Computational Investigation of the Vanadomolybdate Local Structure in the Lyonsite Phase Mg2.5VMoO8

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• 作者：Jared P. Smit ; Hack-Sung Kim ; Ian Saratovsky ; Klaus B. Stark ; George Fitzgerald ; Gerry W. Zajac ; Jean-Franç ; ois Gaillard ; Kenneth R. Poeppelmeier ; Peter C. Stair
• 刊名：Inorganic Chemistry
• 出版年：2007
• 出版时间：August 6, 2007
• 年：2007
• 卷：46
• 期：16
• 页码：6556 - 6564
• 全文大小：515K
• 年卷期：v.46,no.16(August 6, 2007)
• ISSN：1520-510X

文摘

The vibrational spectrum of Mg_2.5VMoO₈ obtained by quantum mechanical simulation is compared with theexperimentally observed Raman spectrum. This simulation suggests that the observed band at 1016 cm^-1 is attributedto the Mo=O-Mg stretching from two-coordinate oxygen atoms that are adjacent to Mg²⁺ cation vacancies. ExtendedX-ray absorption fine structure spectroscopy supports the structural model used to simulate the vibrational modesin Mg_2.5VMoO₈ that match the observed Raman data.