Tripling of the unit cell volume of the non-centrosymmetric AlPO4-SOD after dehydration: a structural study of a reversible process

J Phys Chem B. 2005 Jun 23;109(24):11893-9. doi: 10.1021/jp050763e.

Abstract

The structure of AlPO4-SOD, a microporous aluminophosphate synthesized in a quasi-nonaqueous system using dimethylformamide as template and solvent, was previously reported. Then, various solid state nuclear magnetic resonance techniques applied on the dehydrated compound at 200 degrees C were performed and suggested a rearrangement of one-third of the template molecules inside the sodalite cages and a tripling of the unit cell parameter c. We present here the structure determined from molecular modeling and Rietveld analysis on synchrotron data of AlPO4-SOD dehydrated under vacuum at 100 degrees C together with some solid state NMR experiments of the rehydrated product.