Predicted corner-sharing titanium silicates

Abstract

The prediction of mixed three-dimensional frameworks involving tetrahedra and octahedra sharing exclusively corners is undertaken by applying the Monte Carlo computer program GRINSP (Geometrically Restrained Inorganic Structure Prediction) to titanium silicates. More than 1000 models are selected and stored into the PCOD (Predicted Crystallography Open Database). A part of them is identified to real counterparts. The most porous hypothetical structures are presented. The final aim is to build a database of calculated powder diffraction patterns for identification by search-match procedures.