Crystal Structure of a New Acentric Oxide Fluoride of V IV : BaVOF 4

The structure of BaVOF 4 has been determined by X‐ray diffraction data from a single crystal obtained by hydrothermal synthesis: S.G. Fdd2 (acentric), Z = 16, a = 7.920(1), b = 27.608(2) and c = 7.375(1) Å with R = 0.0262 and R w = 0.0273 for 1 508 independent reflections and 64 parameters. The network is built up from cis‐linked VOF 5 octahedra forming infinite kinked chains running along the [101] and [101] directions, connected by barium cations. The location of O 2− and F − ions is discussed using bond valence calculations. As for BaTiOF 4 and some compounds in the series A II M III F 5 (A = Ba, Sr and M = Ga, Al, Mn), the structure can be described in terms of a quasi hexagonal compact planes stacking of Ba 2+ , O 2− and F − ions.