(Download Chem3D .c3d Files)
The following Chem3D .c3d files for the unit cells of simple ionic compounds are available for viewing or downloading:
Elements*
Polonium (cubic, PC)
Sodium (cubic, BCC)
Platinum (cubic, FCC)
Diamond (cubic, 2@FCC)
Mercury (rhombohedral, R)
Zinc (hexagonal, HCP)
Simple Ionic Compounds*
Cesium Chloride (cubic, PC Cs+ and PC Cl-)
Halite or Sodium Chloride (cubic, FCC Na+ and FCC Cl-)
Cuprite or Copper(I) Oxide (cubic, BCC O2- and FCC Cu+)
Fluorite or Calcium Fluoride (cubic, FCC Ca2+ and PC F-)
Sphalerite or Zinc Sulfide (cubic, FCC Zn2+ and FCC S2-)
Wurtzite or Zinc Sulfide (hexagonal, HCP Zn2+ and HCP S2-)
Lead Oxide (tetragonal)
Rutile or Titanium Oxide (tetragonal)
CaTiO3 (cubic, PC Ca2+, PC Ti4+, and octahedral O2-)
Calcite or Calcium Carbonate
(rhombohedral)
Molecular Crystals*
Carbon Dioxide (cubic, FCC)
* For best results, the file Unit Cell Atom Types.TBL should be downloaded and copied to the ChemOffice\Chem3D\C3dtable directory before opening Chem3D.
This table file contains the various parameters for the ions
which are not included in the usual Chem3D parameter tables.
(When Chem3D opens, it concatenates all of the files in the table
directory and so these additional parameters are automatically
appended to the standard ones.) If the user wishes, the
parameters in this file may be modified using the Table Editor
feature available in Chem3D. The following data appear in the
table file:
| Zn metal | Zn | 1.33 | 301 | 0 Ligand | |
| S anion | S | 1.84 | 168 | -2.000 | 0 Ligand |
| Cu I ion | Cu | 0.96 | 291 | 1.000 | 0 Ligand |
| O anion | O | 1.40 | 85 | -2.000 | 0 Ligand |
| Ti IV ion | Ti | 0.68 | 228 | 4.000 | 0 Ligand |
| Pb II ion | Pb | 1.20 | 822 | 2.000 | 0 Ligand |
| Po metal | Po | 1.18 | 840 | 0 Ligand | |
| Pt metal | Pt | 1.39 | 780 | 0 Ligand | |
| Hg metal | Hg | 1.50 | 800 | 0 Ligand | |
| Na metal | Na | 1.86 | 111 | 0 Ligand |
Anyone interested in fine tuning any of the available unit cell structures or in generating new ones and having them posted on this web page should feel free to submit the .cc2 and .c3d files as e-mail attachments.