DETERMINATION OF CRYSTAL-STRUCTURES FROM LIMITED POWDER DATA SETS - CRYSTAL-STRUCTURE OF ZIRCONIUM PHENYLPHOSPHONATE

The structure of zirconium phenylphosphonate, Zr(O3PC6H5)2, was solved based on a combination of modeling techniques and Patterson methods a nd refined by Rietveld methods. Powder diffraction data were collected using synchrotron radiation (lambda = 1.3087 angstrom). The crystals belong to the space group C2/c with a = 9.0985 (5), b = 5.4154 (3), c = 30.235 (2) angstrom and beta = 101.333 (5)-degrees. The reliability factors are R(wp) = 0.129, R(p) = 0.095, R(F) = 0.023 and the statisti cally expected R(wp) = 0.02. In the c-axis projection the structure re sembles very closely that of a-zirconium phosphate. The phenyl groups are inclined by about 30-degrees to the c axis and also tilted from th e ab plane. The C-center-related phenyl groups form rows along the a a xis in such a way that the adjacent rings are not in the same plane. T he neighboring row is similar to this but the orientation of the rings is different. The JCPDS file No. for Zr(O3PC6H5)2 is 44-2000.