title: Structure and vibrational properties of oxohalides of vanadium.
abstract: We study the structure and vibrational modes of a wide range of oxohalides of vanadium (VOX(n)Y(m); X, Y = F, Cl, Br, I; n, m = 0-3, n + m < or = 3). The results agree well with experimental results for VOCl(3) and VOF(3) and suggest reassignment of the experimentally observed VOF to VOF(2). We provide new assignments for various experimental modes, identifying several intermediates (VOBr(2), VOBr) and mixed structures (e.g., VOCl(2)Br), and discuss formation trends and stabilities.
authors.affiliation: Institut des Materiaux Jean Rouxel (IMN), Universite de Nantes, CNRS, 2 rue de la Houssiniere, BP32229, 44322 Nantes, France.
authors.forename: Vincent
authors.initials: V
authors.lastname: Guiot
authors.forename: Irene
authors.initials: I
authors.lastname: Suarez-Martinez
authors.forename: Philipp
authors.initials: P
authors.lastname: Wagner
authors.forename: Jonathan
authors.initials: J
authors.lastname: Goss
authors.forename: Patrick
authors.initials: P
authors.lastname: Briddon
authors.forename: Abdul W
authors.initials: AW
authors.lastname: Allaf
authors.forename: Christopher Paul
authors.initials: CP
authors.lastname: Ewels
mesh_terms: D003198:Computer Simulation; D006219:Halogens / Q000737:chemistry*; D008956:Models, Chemical; D010100:Oxygen / Q000737:chemistry*; D017968:Vanadium Compounds / Q000737:chemistry*; D014732:Vibration
chemical_list: D006219:Halogens; D017968:Vanadium Compounds; D010100:Oxygen