A predictive computational study of AlPO4-14: crystal structure and framework stability of the template-free AlPO4-14 from its as-synthesised templated form

Autor: Girard, Stéphanie, Draznieks, Caroline Mellot, Férey, Gérard, Gale, Julian D.
Zdroj: Chemical Communications; July 7, 2000, Vol. 2000 Issue: 13 p1161-1162, 2p
Abstrakt: The crystal structure of AlPO4-14 in its calcined form was predicted using lattice energy minimisation and an initial model derived from its as-synthesised templated form, highlighting the possibility of using computational approaches for exploring thermodynamic stabilities of as-synthesised open-framework structures upon template extraction.
Databáze: Supplemental Index