MECHANISM OF ION-EXCHANGE IN ZIRCONIUM-PHOSPHATES .20. REFINEMENT OF CRYSTAL-STRUCTURE OF ALPHA-ZIRCONIUM PHOSPHATE Academic Article uri icon

abstract

  • The preparation of high-quality zirconium phosphate, Zr(HPO4)2H2O, crystals permitted refinement of the previously determined structure to the state where positional parameters of the exchangeable hydrogen atoms could be determined. A new unit cell, in space group P21/n rather than the standard P21/c, was chosen because of its smaller angle. The new cell dimensions are a = 9.060 (2) , b = 5.297 (1) , c = 15.414 (3) , = 101.71 (2) and Z = 4. Intensity data were collected by the -2 scan procedure using an automated four-circle diffractometer (Enraf-Nonius CAD-4). Refinement of the data (2005 independent reflections with I 3(I) of 3178 measured) by the full-matrix least-squares procedure with anisotropic temperature factors for all nonhydrogen atoms resulted in a final R value of 0.027. The average Zr-O bond distance is 2.064 (5) . Each P-OH group forms a hydrogen bond with the water molecule (O-O distances 2.807 (3) and 2.769 (3) ). The water molecule in turn acts as donor in forming one hydrogen bond with a P-O-H oxygen. The other water hydrogen is not involved in hydrogen bonding. There are no hydrogen bonds between layers so that only van der Waals forces must hold the layers together. 1977, American Chemical Society. All rights reserved.

published proceedings

  • INORGANIC CHEMISTRY

altmetric score

  • 3

author list (cited authors)

  • TROUP, J. M., & CLEARFIELD, A.

citation count

  • 416

complete list of authors

  • TROUP, JM||CLEARFIELD, A

publication date

  • December 1977