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 and 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 statistically expected R(wp) = 0.02. In the c-axis projection the structure resembles very closely that of a-zirconium phosphate. The phenyl groups are inclined by about 30-degrees to the c axis and also tilted from the ab plane. The C-center-related phenyl groups form rows along the a axis in such a way that the adjacent rings are not in the same plane. The 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.