ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: PCOD3200837

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Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
6478 1201832
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 
1 99    0.36454
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
0.3640.361  12331233
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
4.64.6
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
1 12.6112.959.20  90.090.090.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
Si1491428486697122165202
Si2491428486697122165202
Si3491428486697122165202
Si4491428486697122165202
Si5491428486697122165202
Si6491428486697122165202
Si7491428486697122165202
Si8491428486697122165202
Ti96814325064104128162214
Ti106814325064104128162214
Ti116814325064104128162214
Ti126814325064104128162214
Si134101626487498128162204
Si144101626487498128162204
Si154101626487498128162204
Si164101626487498128162204
Si174101626487498128162204
Si184101626487498128162204
Si194101626487498128162204
Si204101626487498128162204

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

Submitted on December 17, 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.