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.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry