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
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
last updated: 22-Feb-2024