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Properties for Pseudopotentials: Using Reaxys to Find Crystal Structure Information

This guide teaches researchers how to locate some basic physical properties of elements and oxides, specifically required for generating and testing pseudopotentials.

Using Reaxys to Find Crystal Structure Data

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.  Once you have retrieved the substance's record, you can do one of two things to zoom to the crystal structure information.

Filter by Property Availability

Using the menu options in the left sidebar, click on Physical Data, and select the appropriate crystal fields.  This will highlight them in the results.

 

Browse the Results for the Desired Information

If you are afraid that you will miss something by using the refinements, you can also opt to browse the results.  In this case, click on the red Physical Properties link in the Available Data section of the results grid.  This will allow you to browse the fields available in the record.  When you see one that interests you, click it to view the data and references available.  Use the PennText links to navigate to full text, library holdings, or an interlibrary loan form.

Available Crystal Structure Fields

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.