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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 the Crystal Packer module in the Cerius2 modelling environment revealed the crystal packing in the interlayer, i.e. the positions of ethanol with respect to the Zr(HPO4)2 layers and the layer stacking in the intercalated structure. The average interlayer distance d
14.03 (13) Å obtained by modelling is in agreement with the experimental d value 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.
14.03 (13) Å obtained by modelling is in agreement with the experimental d value 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.
