Framework-Type Determination for Zeolite Structures in the Inorganic Crystal Structure Database

In this work a structural characterization of zeolite crystals is performed by identifying the framework type to which each zeolite belongs. The framework type is assigned for 1433 zeolite database entries in the FIZ/NIST Inorganic Crystal Structure Database (ICSD) populating 95 framework types. These entries correspond to both natural and synthetic zeolites. Each ICSD entry is based on published work containing crystallographic information of the zeolite crystalline structure and some physical and chemical data. Today, the Structure Commission of the International Zeolite Association recognizes crystalline materials as belonging to the zeolite family only if they possess one of the approved framework types by the organization. Such information is of fundamental importance for identifying zeolites, for reference, for zeolite standards, for supporting the discovery of new zeolites, and for crystalline substance selection based on application. Unfortunately, framework-type information is not contained in the ICSD records. The long term goal of this work is filling such gap. Although the ICSD contains an extensive collection of zeolites, inclusion of zeolites belonging to the 191 accepted framework types could substantially expand such collection. The structural determination was achieved via several structural analysis methods based on numerical-computer implementations. (C) 2010 by the U.S. Secretary of Commerce on behalf of the United States. All rights reserved.. [doi: 10.1063/1.3432459]