Structure analysis of intercalated zirconium phosphate using molecular simulation

Molecular simulation supported by X-ray diffraction and IR spectroscopy has been used to analyse the structure of alpha-zirconium phosphate intercalated by ethanol, Zr(HPO4)(2). 2C(2)H(5)OH. Molecular-mechanics simulations using the Crystal Packer module in the Cerius(2) 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) Angstrom obtained by modelling is in agreement with the experimental d value of 14.05 (4) Angstrom obtained from the X-ray diffraction analysis. The disorder in the Zr(HPO4)(2). 2C(2)H(5)OH structure found by molecular simulation has been confirmed by the character of the X-ray diffraction pattern.