Synthesis and crystal structure of a new layered zirconium phosphate compound, Zr(PO 4 )F(OSMe 2 ) Academic Article uri icon


  • The crystal structure of a layered zirconium phosphate compound Zr(PO4)F(OSMe2) was solved ab initio by using X-ray powder diffraction data and refined by the Rietveld method. It crystallizes in the tetragonal space group P4/n with a = 6.6093(2), c = 9.2371(3) Å and Z = 2. The positions of the metal and the phosphorus atoms were derived from a three-dimensional Patterson map computed using 50 unambiguously indexed powder diffraction intensities. The remaining atoms were located from Fourier-difference maps. The final agreement factors are Rwp = 0.109, Rp = 0.082 and RF = 0.059. The structure is layered in which the metal atoms and the phosphate groups are located nearly in a plane. All the oxygen atoms of the phosphate group are involved in metal co-ordination. The axial sites of the metal octahedra are occupied by the charge-neutralizing fluoride ion and the oxygen atom of a dimethyl sulfoxide molecule.

author list (cited authors)

  • Poojary, D. M., Zhang, B., & Clearfield, A.

citation count

  • 25

publication date

  • January 1994