Database of Zeolite Structures

Explanatory Notes - 3D Drawings

Models
 
There are two models offered:
Preset rangecorresponds to the drawings given in the Atlas of Zeolite Framework Types
User-defined rangeinitially this is just a little more than a unit cell; the range can then be specified in fractions of the cell parameters

Manipulation of the structure
 
To manipulate the orientation of the structure, place the cursor on the drawing, and use one of the following combinations:

to rotate around the
  vertical axis
press left mouse button move the mouse left / right
to rotate around the
  horizontal axis
press left mouse button move the mouse up / down
to rotate around the
  axis ⊥ to screen
press Shift + left mouse button move the mouse left /right
to zoom in / out press Shift + left mouse button move the mouse up /down
use scroll wheel



Display options
 
Framework display
 
The framework can be displayed with just the Si atoms or with both Si and O atoms shown. There are several different display styles to choose from: wireframe, stick, ball and stick, or ionic radii (1.4 Å for O atoms). Three stick widths are available.

Note: All models are idealized framework models in the highest possible symmetry

Surface display
 
Four types of surfaces can be calculated and displayed (solid, transluscent, mesh or dots):
(1) cages: defines closed cages, normally not accessible to sorbed molecules
(2) channel system: defines the internal surface that is accessible to a sorbed molecule (see notes below)
(3) two-sided channel system: different colors are used for the inner and outer sides of the channel surface. The two sided display works best for wider channels. The surface option radio buttons apply to the inner surface. Try using "mesh" with this option. To change the outer surface see Advanced Users below.
(4) framework wrap: approximate "van der Waals" envelope of the framework. This surface is calculated around the oxygen atoms (radius 1.4 Å) by "rolling" a sphere with radius 1.4 Å around the framework.

Resolution
  For the channel systems there are three options for the surface resolution. The higher the resolution, the more detailed the features of the surfaces. After changing the resolution, you must clear the current surface (select "no surface") and then select the type of surface desired.

Note:
(i) The calculation of the surfaces is done locally and can take time. The time depends on the size of the model and on the power of your computer - be patient. The status bar at the bottom of your browser will indicate if a calculation is in progress (script started) or finished (jmol script terminated).
(ii) You can use the "hide all atoms and bonds" button to display just the channel surfaces and/or cages.
(iii) When generating many different surfaces, the Java Applet might hang. Just reload the page. If this fails, restart the browser.

Change the color of surfaces, atoms or background
 
Colors may look different on different screens or when printed. You have full control over all colors either by typing in a command in the textbox under "Change colors" or in the "Jmol Console" (see Advanced Users).
Syntax:

for surfaces: color $surfacename colorcode
where surfacename = cage or channel or outer or inner or wrap
Example
   to change the inner surface of the two sided channel display to "limegreen":
   color $inner limegreen

for atoms: select atomtype; color atoms colorcode
where atomtype = silicon or oxygen
Note: the bonds "inherit" the color of the atoms
Example
   to change the silicon atoms to "darkorange":
   select silicon; color atoms darkorange

for background: color background colorcode
Example
   to change to white background:
   color background white

colorcode:
The color can be specified in 3 different ways:
  - as a JavsScript color name (as in the example above)
  - in hex notation as [x32CD32}, see examples
  - in rbg notation as [50,205,50]

Advanced Users
 
Click on the Jmol "logo" (bottom right) or the right mouse button for further options.
These include: defined viewing directions, changing the color of the atoms, distance measurements, etc.

Open "Console" in Jmol menu and type any Jmol command to modify the drawing. See the documentation on Jmol commands.


Please report any problems/suggestions regarding this tool to Christian Baerlocher (christian.baerlocher@mat.ethz.ch)

last updated: 4-August-2023