Crystal structures from powder data. 1. Crystal structure of zirconium potassium hydrogen phosphate (ZrKH(PO4)2)
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The crystal structure of ZrKH(P04)2 was solved from X-ray powder data. Initial positional parameters for the zirconium atom were obtained by solution of the Patterson map prepared with integrated intensities of 47 unambiguously indexed reflections. The remaining atoms were located by Fourier methods, and structure refinement was effected by the Rietveld method using the entire 10-80° data set. Final indicators were RF = 0.036, Rwp = 0.145, and Rwr = 0.024. Unit cell parameters obtained from the Rietveld refinement are a = 9.228 (1) Å, b = 5.336 (1) Å, c = 16.661 (1) Å, and β = 114.35 (1)°. The space group is P2/c with Z = 4. The structure can be described as consisting of-zirconium phosphate layers in which adjacent layers are shifted by 1/26 with respect to the parent compound. Potassium ions lie halfway between the layers and are coordinated by eight oxygen atoms, four from P-O- and four from the Zr-O-P framework. Bond distances and angles for the non-potassium atoms were comparable to those in Zr(HPO4)2.H2O while the K-O interatomic distances ranged from 2.76 (4) to 3.01 (5) Å. The unexchanged hydrogen atoms could not be located. © 1984, American Chemical Society. All rights reserved.
author list (cited authors)
Clearfield, A., McCusker, L. B., & Rudolf, P. R.