ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: PCOD8230099

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

Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
192112 50105881
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 66  16  0.38657
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
0.3830.2580.2580.258  2443682682682
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
9.79.7
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
57 26.1218.418.95  90.090.090.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
Si1491729425983110141175
Si24101930446283111145175
Si34102032446082109140173
Si44102032456183110140175
Si5481628415778104134167
Si64101829446079107140171
Si7491828406084110139170
Si84101828415983109137168

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 16, 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.