US EPA

1256778 

Journal Article 

Lattice dynamics of β-V2O5: Raman spectroscopic insight into the atomistic structure of a high-pressure vanadium pentoxide polymorph 

Baddour-Hadjean, R; Smirnov, MB; Smirnov, KS; Kazimirov, VY; Gallardo-Amores, JM; Amador, U; Arroyo-De Dompablo, ME; Pereira-Ramos, JP 

2012 

Yes 

Inorganic Chemistry
ISSN: 0020-1669
EISSN: 1520-510X 

51 

5 

3194-3201 

English 

22360539 

10.1021/ic202651b 

WOS:000301007100057 

We report here the Raman spectrum and lattice dynamics study of a well-crystallized β-V(2)O(5) material prepared via a high-temperature/high-pressure (HT/HP) route, using α-V(2)O(5) as the precursor. Periodic quantum-chemical density functional theory calculations show good agreement with the experimental results and allow one to assign the observed spectral features to specific vibrational modes in the β-V(2)O(5) polymorph. Key structure-spectrum relationships are extracted from comparative analysis of the vibrational states of the β-V(2)O(5) and α-V(2)O(5) structures, and spectral patterns specific to the basic units of the two V(2)O(5) phases are proposed for the first time. Such results open the way for the use of Raman spectroscopy for the structural characterization of vanadium oxide-based host lattices of interest in the field of lithium batteries and help us to greatly understand the atomistic mechanism involved in the α-to-β phase transition of vanadium pentoxide.