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 intercalat ed by ethanol, Zr(HPO4)(2). 2C(2)H(5)OH. Molecular-mechanics simulations us ing the Crystal Packer module in the Cerius(2) modelling environment reveal ed the crystal packing in the interlayer, i.e. the positions of ethanol wit h respect to the Zr(HPO4)(2) layers and the layer stacking in the intercala ted structure. The average interlayer distance d=14.03 (13) Angstrom obtain ed 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 c onfirmed by the character of the X-ray diffraction pattern.