An ab initio Approach to Construct Clay Mineral Structures: II. Pyrophyllite

A theoretical approach, which does not require any experimental data, can be an ideal tool for supplementing experimentally derived information on crystal structures of clay minerals and provide fine details of crystal structures which often cannot be obtained by experimentation. Earlier, an ab initio quantum mechanical technique based on density functional theory (DFT) was utilized to develop the crystal structure of a 1:1 type clay mineral, kaolinite, followed by the evaluation of its crystal properties. The outcome and validation, were encouraging. Here, the same concept has been adapted to a 2:1 type clay mineral, pyrophyllite.