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 › peer-review

6 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

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry

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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 › peer-review

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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.",

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AU - Fitzgerald, George

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AU - Gaillard, Jean François

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AU - Stair, Peter C.

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