ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: PCR (IPC-4)

Display using: Java (faster performance) | HTML5 (wider compatibility)

Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
18076 2482448
Pore size distribution.
% Pore Volume in Features Total Pore Volume
Channel Diameter (Å) Cage Diameter (Å)  
cm3
g
% of Total
Volume
< 44–6> 6 < 66–8> 8 
6 41  15 38  0.23644
Accessible volume and surface area as a function of molecule size.
Volume (cm3/g) Surface Area (m2/g)
Characteristic Molecule Diam. (Å)  Characteristic Molecule Diam. (Å)
2468  2468
0.2190.099  1180618
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
6.74.8
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
12 20.1414.0712.52  90.0115.790.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
T141222416796128170218270
T241225426598133173212266
T341221406892126167220268
T441222446694129179223261
T541227426297143171209264
T6412243770102122165230268
T7412203869100119161234269
T841221387098124162220277
T9412203967104119158223280
T1041223406495136171205273

Citation: Baerlocher, C. and McCusker, L. Database of Zeolite Structures. http://www.iza-structure.org/databases/, 2013. Accessed on April 23, 2013. Framework Type PCR (Material: IPC-4)

Note: An oxygen radius of 1 Å is used throughout.

Citing ZEOMICS

Please acknowledge use of characterization results from ZEOMICS using the following citation:

First, E. L., Gounaris, C. E., Wei, J., and Floudas, C. A. Computational characterization of zeolite porous networks: an automated approach. Physical Chemistry Chemical Physics, 13(38):17339–17358, 2011.