Properties for Pseudopotentials: Using Reaxys to Find Crystal Structure Information

Description

Reaxys is partially based on the Gmelin Database of Inorganic Chemistry, one of the largest and most powerful inorganic substance databases in the world.  Unfortunately, it is not terribly easy to search by or navigate directly to crystal structure information in Reaxys, particularly lattice lengths and angles for the unit cells of inorganic substances.

How Do I Search?

It is easiest to perform a formula or name search for the substance that interests you, following the instructions in the General Information section.

After searching, select the substances results for viewing.

In these results, you can view data relating to crystals in the Physical Data tab.

Note: You may need to "Load more" for the options to see crystal-related physical data.

Clicking on these dropdowns will allow you to view a number of references associated with aspects of that physical data.

Reaxys has several fields that contain crystal structure information.  This list will help you select the right one.

• Crystal Phase: This field is used to indicate that an article about the substance includes rates of crystallization, crystal growth, polymorphisms, glass transition temperatures, dimensions of the unit cell, or other, similar information.
• Crystal System: This field is used to classify a crystal into one of seven crystal classes, such as monoclinic.
• Density of the Crystal: This is actually used to give the density of a solid substance in g/cm3.
• Space Group: This gives the crystal space group for the substance.  However, it has a browsable field that also gives the dimensions of the unit cell.  Since these are in a "Comment" subfield, they are not searchable, nor can you profile substances based on whether or not this information is present.  If the dimensions are important, it is best to search for a substance that has the field Space Group and then see if the needed information is available by browsing.