CRYSTAL-STRUCTURE DETERMINATION OF LIBAZR2F11

LiBaZr2F11 is tetragonal (S.G.: 14/m) with a=8.1837(4)angstrom, c=11.2772(6)angstrom and Z=4. The crystal structure have been solved from single crystal X-ray diffraction data (R=0.022 and R(w)=0.026). The structure is built up from [Zr2F11]n3- layers formed by corner sharing of [Zr4F24]8- planar units (built from 4 edge sharing [ZrF8]4- square antiprisms); the shifted layers are connected via [LiF4]3- tetrahedra and [BaF12]10- polyhedra. LiBaZr2F11 structure can be related to that of Ky3F10 by a cooperative rotation (almost-equal-to 20-degrees) of the [Zr4F24]8- units.