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 language | English |
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Pages (from-to) | 6556-6564 |
Number of pages | 9 |
Journal | Inorganic Chemistry |
Volume | 46 |
Issue number | 16 |
DOIs | |
Publication status | Published - Aug 6 2007 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry