Database of Zeolite Structures
Credits
The Database of Zeolite Structures was originally designed and implemented by Ch. Baerlocher in collaboration with L.B. McCusker in 1996 on behalf of the Structure Commission of the International Zeolite Association (IZA-SC). It was made searchable in 2001. The layout was redesigned and the option for viewing channel systems was added in 2007. In 2016, the internal structure was redesigned without changing the layout. More information about the history of the database can be found here.

The database is presently maintained by Christian Baerlocher, Lynne B. McCusker, Darren Brouwer and Bernd Marler.

The help of a number of people over the years is gratefully acknowledged. Their contributions are detailed below.

Citing the Database of Zeolite Structures
 
To reference this database in a publication, we suggest something like:
Ch. Baerlocher, Darren Brouwer, Bernd Marler and L.B. McCusker
Database of Zeolite Structures
https://www.iza-structure.org/databases/

Citing the Database of Disordered Zeolite Structures
 
click here

To reference other specific databases within the site, see below.

Framework Types
 
The original database was based on the data gathered by the authors of the 4th edition of the Atlas of Zeolite Structure Types (W.M. Meier, D.H. Olson and Ch. Baerlocher).
The coordinates in the topological space group were generated mainly by L.B. McCusker, R.W. Grosse-Kunstleve and Ch. Baerlocher using the programs DLS-76 and Kriber.
The vertex symbols were provided by M. O'Keeffe and later calculated using the program zeoTsites written by German Sastre.
The original framework drawings were prepared by Ch. Baerlocher, S. Brenner, L.B. McCusker, A. Meden and T. Wessels using Cerius2 .
The newer framework drawings were prepared by Ch. Baerlocher using CrystalMaker.
The original ring drawings provided for the Type Materials were prepared by D.H. Olson with the program CrystalMaker. The newer ring drawings were done by Ch. Baerlocher using the same program.
The information for the free spheres, accessible volume, etc. for the idealized frameworks is provided by M.M.J. Treacy.

3D Drawings
 
The excellent (and free) Java Applet Jmol is used for drawing, manipulating and rendering the virtual 3D molecular models. We are particularly indebted to R.M. Hanson (Department of Chemistry, St. Olaf College, Northfield, MN) for implementing the calculation and display of the channel and cage surfaces.
The original proposal to make live 3-D framework drawings came form M.M.J. Treacy and M.D. Foster (Department of Physics & Astronomy, Arizona State University), who also provided the program for generating the unit cell content (from a CIF file) for the user defined cell ranges.

In 2015 the 3-D display of the tilings was added. The information (as .obj files) was generated by Olga A. Blatova with some original programming help from Vladislav A. Blatov and Davide M. Proserpio . Jmol is again used to display the models. Comments, suggestions, problems should be sent to Christian Baerlocher.

NMR Spectra
 
The NMR spectra have been taken from the cited literature and digitized by the D. Brouwer group (pure silicates and aluminophosphates) and by H. Koller (aluminosilicates). They also performed the simple deconvolution displayed and provided the references for the peak assignment and T-site numbering. The interactive display of the spectra has been implemented by Ch. Baerlocher using the free data visualization software "plotly" (https://plot.ly/).

XRD Powder Patterns
 
The collection pages are generated "on-the-fly" with programs written and assembled by R.W. Grosse-Kunstleve and S. Prokic. The original data correspond to those given in the 4th edition of the Collection of Simulated XRD Powder Patterns for Zeolites by M.M.J. Treacy and J.B.Higgins. Data for newly approved framework types have been added by Ch. Baerlocher.
In 2016 the static powder patterns were replaced with a more interactive display by Ch. Baerlocher using the free data visualization software "plotly" (https://plot.ly/).

References
 
The reference database was generated by L.B. McCusker and includes all the references from the Atlas of Zeolite Framework Types as well as those from the Collection of Simulated XRD Powder Patterns for Zeolites. It is updated and expanded periodically by L.B. McCusker with references not included in these books.

Building Schemes
 
The idea for this database and its subsequent realization stems from H. van Koningsveld. It contains a pictorial guide illustrating how each of the zeolite topologies can be constructed. A hard copy version entitled Compendium of Zeolite Framework Types. Building Schemes and Type Characteristics was published by Elsevier in 2007.

To reference this database in a publication, we suggest something like:
H. van Koningsveld, Schemes for Building Zeolite Framework Models:
http://www.iza-structure.org/databases/

Technical Assistance
 
We thank P. Schaub and M. Baerlocher for helping us to solve various java scripting and web-design problems we encountered.
In 2016 the whole database was moved from Filemaker to MySQL. We are indebted to Anton Kirschhock, who performed the migration of the data. This was not as simple as it first looked. We also acknowledge the help of Wei Wan in solving some intriguing Javascript problems in conjunction with the new interactive powder pattern display.

Site Maintenance
 
The webmaster for the Database of Zeolite Structures is Ch. Baerlocher.
Originally, the database ran on a Macintosh Server at the Lab. of Crystallography, ETH Zurich, 8093 Zurich, Switzerland.
In 2010 a mirror site located at Arizona State University was added by M.M.J. Treacy to improve the availability of the web site. To further improve the availability and to better guarantee the future of the database, two new sites were opened in 2013:
one at KU Leuven, Belgium, maintained by Christine Kirschhock and her team and
the other at Stockholm University, maintained by Xiaodong Zou and Wei Wan.
In 2016 the four university servers were replaced with three commercial virtual servers (vServers) located in Europe, Asia and North America to give a better geographical distribution of service. These three servers (paid for by the IZA) are maintained by Ch. Baerlocher (Zurich).

Correspondence
 
Please direct any queries regarding the database to Christian Baerlocher or Lynne McCusker.

last updated:  22-Feb-2024