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

Research output: Contribution to journal › Article

4 Citations (Scopus)

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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Extended X ray absorption fine structure spectroscopy
Vibrational spectra
Stretching
Vacancies
Cations
Raman scattering
Oxygen
Atoms
vibrational spectra
vibration mode
oxygen atoms
simulation
fine structure
Raman spectra
cations
spectroscopy
x rays

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

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

Smit, JP, Kim, HS, Saratovsky, I, Stark, KB, Fitzgerald, G, Zajac, GW, Gaillard, JF, Poeppelmeier, KR & Stair, PC 2007, 'A spectroscopic and computational investigation of the vanadomolybdate local structure in the lyonsite phase Mg2.5VMoO8', Inorganic Chemistry, vol. 46, no. 16, pp. 6556-6564. https://doi.org/10.1021/ic7006815
Smit JP, Kim HS, Saratovsky I, Stark KB, Fitzgerald G, Zajac GW et al. A spectroscopic and computational investigation of the vanadomolybdate local structure in the lyonsite phase Mg2.5VMoO8. Inorganic Chemistry. 2007 Aug 6;46(16):6556-6564. https://doi.org/10.1021/ic7006815
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. / A spectroscopic and computational investigation of the vanadomolybdate local structure in the lyonsite phase Mg2.5VMoO8. In: Inorganic Chemistry. 2007 ; Vol. 46, No. 16. pp. 6556-6564.
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