title: A spectroscopic and computational investigation of the vanadomolybdate local structure in the lyonsite phase Mg(2.5)VMoO(8).
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.
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, IL 60208, USA.
authors.forename: Jared P
authors.initials: JP
authors.lastname: Smit
authors.forename: Hack-Sung
authors.initials: HS
authors.lastname: Kim
authors.forename: Ian
authors.initials: I
authors.lastname: Saratovsky
authors.forename: Klaus B
authors.initials: KB
authors.lastname: Stark
authors.forename: George
authors.initials: G
authors.lastname: Fitzgerald
authors.forename: Gerry W
authors.initials: GW
authors.lastname: Zajac
authors.forename: Jean-François
authors.initials: JF
authors.lastname: Gaillard
authors.forename: Kenneth R
authors.initials: KR
authors.lastname: Poeppelmeier
authors.forename: Peter C
authors.initials: PC
authors.lastname: Stair