ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: PCOD3200867

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

Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
4012 2421082
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 
16 3  81  0.48570
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
0.4850.406  11851185
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
6.95.0
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
1 10.527.2813.03  90.090.090.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
Ti161022466086132150196262
Ti261022466086132150196262
Ti361022466086132150196262
Ti461022466086132150196262
Si541020406484120162192244
Si641020406484120162192244
Si741020406484120162192244
Si841020406484120162192244
Si941020406484120162192244
Si1041020406484120162192244
Si1141020406484120162192244
Si1241020406484120162192244

Citation (as supplied by submitter): Predicted corner-sharing titanium silicates. A. Le Bail, Z. Kristallogr. Suppl. 26 (2007) 203-208.

Submitted on December 19, 2012. 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.