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

doi:10.1021/ic7006815

A spectroscopic and computational investigation of the vanadomolybdate local structure in the lyonsite phase Mg_2.5VMoO₈

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

Northwestern University

Research output: Contribution to journal › Article

5 Citations (Scopus)

Abstract

The vibrational spectrum of Mg_2.5VMoO₈ 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 Mg_2.5VMoO₈ that match the observed Raman data.

Original language	English
Pages (from-to)	6556-6564
Number of pages	9
Journal	Inorganic Chemistry
Volume	46
Issue number	16
DOIs	https://doi.org/10.1021/ic7006815
Publication status	Published - Aug 6 2007

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ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry

Cite this

Smit, J. P., Kim, H. S., Saratovsky, I., Stark, K. B., Fitzgerald, G., Zajac, G. W., Gaillard, J. F., Poeppelmeier, K. R., & Stair, P. C. (2007). A spectroscopic and computational investigation of the vanadomolybdate local structure in the lyonsite phase Mg_2.5VMoO₈. Inorganic Chemistry, 46(16), 6556-6564. https://doi.org/10.1021/ic7006815

A spectroscopic and computational investigation of the vanadomolybdate local structure in the lyonsite phase Mg_2.5VMoO₈. / Smit, Jared P.; Kim, Hack Sung; Saratovsky, Ian; Stark, Klaus B.; Fitzgerald, George; Zajac, Gerry W.; Gaillard, Jean François; Poeppelmeier, Kenneth R.; Stair, Peter C.

In: Inorganic Chemistry, Vol. 46, No. 16, 06.08.2007, p. 6556-6564.

Research output: Contribution to journal › Article

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10.1021/ic7006815