A spectroscopic and computational investigation of the vanadomolybdate local structure in the lyonsite phase Mg2.5VMoO8

Jared P. Smit, Hack Sung Kim, Ian Saratovsky, Klaus B. Stark, George Fitzgerald, Gerry W. Zajac, Jean François Gaillard, Kenneth R. Poeppelmeier, Peter C. Stair

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Abstract

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

Original languageEnglish
Pages (from-to)6556-6564
Number of pages9
JournalInorganic Chemistry
Volume46
Issue number16
DOIs
Publication statusPublished - Aug 6 2007

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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