Abstract
The structure of Zr(OH)2SO4.3H2O has been determined ab initio by conventional powder diffractometry using monochromatic X-rays. The pattern was indexed using the successive-dichotomy method yielding cell dimensions a = 8.3645 (4), b = 15.1694 (9), c = 5.4427 (3) Å, and β = 103.145 (5)°. The space group is P21/c with Z = 2. 519 integrated intensities were extracted by whole-pattern fitting and these were used to calculate the heavy-atom positions by the Patterson method. Successive Fourier syntheses located the nine O atoms. Rietveld refinement was carried out over an angular range of 15 to 135°(2θ) and this converged with RF = 0.030, RB = 0.066, Rp = 0.085 and Rwp = 0.109. The structure consists of zigzag chains in the direction of [001] formed by edge-sharing eightfold-coordinated zirconium polyhedra in the shape of a bicapped trigonal prism. Sulfate tetrahedra bridge within chains whilst a network of hydrogen bonding stabilizes interchain interactions to form `corrugated sheets' parallel to the (100) plane; between these sheets lie `free' water molecules that do not take part in the polyhedra but do play a major role in the hydrogen-bonding network. The ICDD Powder Diffraction File No. is 44–1493.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
