search site  |  contact us  HOME PRODUCTS DOWNLOADS SALES SUPPORT NEWS CrystalMaker Advice Centre   Displaying Zeolite (and other) Cage Structures CrystalMaker lets you simplify complex structures through the use of different model types. In polyhedral mode, for example, you can represent complex groups of atoms by a single, geometric solid (with extensive control over its display, translucency and other options). Some structures, such as zeolites and C60-based compounds, have very large "cage" structures. Because these cages are typically "empty", they cannot be automatically displayed as polyhedra. However, you can convert them so that massive polyhedra will be displayed. There are two ways of doing this: You can take advantage of CrystalMaker's Make Polyhedron command, to automatically generate the polyhedra in a single step. You also have the option of defining individual, colour-coded faces. Please see the new Cage Structures tutorial for an illustrated guide. If you are using an older version of CrystalMaker you will need to add "fake atoms" at the centres of the faces, by hand. You can use the Selection menu's Calculate Centroid command to get the fractional coordinates (these will be printed to the Output Window) and you can paste these into the Edit Crystal window, to define a new site. Remember to choose a distinctive element symbol, so you can subsequently define unique bonding for this site. © 2008 CrystalMaker Software Limited. All rights reserved worldwide.