Publication Date:
1998-12-01
Description:
Molecular simulation supported by X-ray diffraction and IR spectroscopy has been used to analyse the structure of α-zirconium phosphate intercalated by ethanol, Zr(HPO4)2.2C2H5OH. Molecular-mechanics simulations using theCrystal Packermodule in theCerius2modelling environment revealed the crystal packing in the interlayer,i.e.the positions of ethanol with respect to the Zr(HPO4)2layers and the layer stacking in the intercalated structure. The average interlayer distanced,=,14.03 (13) Å obtained by modelling is in agreement with the experimentaldvalue of 14.05 (4) Å obtained from the X-ray diffraction analysis. The disorder in the Zr(HPO4)2.2C2H5OH structure found by molecular simulation has been confirmed by the character of the X-ray diffraction pattern.
Print ISSN:
0021-8898
Electronic ISSN:
1600-5767
Topics:
Geosciences
,
Physics
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