CRYSTAL-STRUCTURE OF CS[VOF3].1/2H2O

The crystal structure of Cs[VOF3] · 1 2H2O has been determined and refined on the basis of three-dimensional X-ray diffractometer data (MoKα radiation). The structure is monoclinic, a = 7.710(2), b = 19.474(7), c = 7.216(2)Å, β = 116.75(1)°, V = 967.5Å3, Z =8, space group Cc (No. 9). The final R and Rw were 0.0295 and 0.0300, respectively, for 1356 independent reflections and 117 variables. The structure contains two crystallographically different VOF5 octahedra linked so as to form complex chains. Two non-equivalent octahedra share one FF edge, forming V2O2F8 doublets. Two F atoms, connected to different V atoms within the doublet, form an edge in the adjacent equivalent V2O2F8 unit thus continuing the chain. The VO distances are 1.583(7) and 1.595(7) Å. The VF distances are in the range 1.881-2.205 Å, mean value: 1.989 Å. The H2O group is a crystal water molecule. © 1979.