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Properties for Pseudopotentials: Using SciFinder to Find Crystal Structures of Substances

This guide teaches researchers how to locate some basic physical properties of elements and oxides, specifically required for generating and testing pseudopotentials. Last revision: February 2025

Using SciFinder to Find Crystal Structures

Description

SciFinder is not an optimal source to find crystal structure information for inorganic crystals; nevertheless, it can provide some good information, particularly if the substance for which you are searching does not appear in Reaxys or ICSD.

 

Using the Experimental Properties Information in the Substance Record

Search for the substance by name or formula in the Explore Substances context.  From the brief substance record, you can click a link to zoom you directly to experimental properties of that substance.  Some substances will have a section entitled Structure-related Properties, which may direct you to references that include the crystal's bond length and angle, crystal structure, or crystal lattice parameters.

A basic search for a substance in SciFinder-n.

An example result in SciFinder-n of a substance with the structural information open.

 

Getting References Related to the Crystal Structure of a Substance

References related to a given crystal structure property of a substance can be found through the number on the left, which shows the references below that the property is related to. Note that you may need to view all to see all the references for a given property, as the list can be extensive.

An example of references for a given physical property in SciFinder-n.

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