ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: PCOD8176435

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

Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
192168 4443652
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 
18 71  10  0.37756
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
0.3770.2680.2680.268  2050852852852
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
9.89.8
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
37 18.1926.678.86  90.090.090.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
Si14101930436082109140173
Si2491831456081110140170
Si34101930436082109140173
Si4481529445880107134167
Si5491831456081110140170
Si6481529445880107134167
Si74112028416184110140171
Si84112028416184110140171

Citation (as supplied by submitter): Pophale, R., Cheeseman, P. A., and Deem, M. W. A database of new zeolite-like materials. Physical Chemistry Chemical Physics, 13(27):12407-12412, 2011.

Submitted on March 29, 2011. Download CIF File

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.