ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: PCOD3200518

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

Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
48362 1031033
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 62  37  0.33059
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
0.3100.2080.208  875597597
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
6.26.2
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
1 14.8712.395.34  90.090.090.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
Ti161228526680116156216292
Ti261228526680116156216292
Si341326396891116170210243
Si441326396891116170210243
Si541326396891116170210243
Si641326396891116170210243
Ti761224385793146167203242
Ti861224385793146167203242
Ti961224385793146167203242
Ti1061224385793146167203242
Si1141223366184142192202230
Si1241223366184142192202230
Si1341223366184142192202230
Si1441223366184142192202230

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

Submitted on December 14, 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.