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Properties of Chemicals and Materials: Crystallography

Databases for Crystallographic Information

Database Content Notes
Cambridge Structural Database [information] 1 million entries: small-molecule organic and metal-organic crystal structures. Each entry includes crystal structure information, chemical/physical property data and associated journal article reference. Two options available: a web-based interface to CSD (WebCSD), and a downloadable suite of databases that includes CSD (CSD-Enterprise).
Inorganic Crystal Structure Database 200,000 inorganic crystal structures, with associated crystallographic information, property data, and journal article reference.  
Powder Diffraction File - PDF-4+ [information] 461,000+ entries of inorganic diffraction data from crystals and powders.  Please contact for information on accessing PDF-4+
Landolt-Börnstein / SpringerMaterials [information] Large collection of property data that includes some volumes of crystallographic data. SpringerMaterials is free to search, but we don't have a license for the database. We have the pre-2010 Landolt content online in Portico. See the Landolt/Portico handout for instructions. 
  • If you need a crystal structure from the Inorganic Solid Phases collection, you may be able to locate what you need in one of the other databases listed here.
SciFinder-n and Reaxys [more] Key databases for chemical property data and associated journal article references.
  • From the chemical substance record in SciFinder, check the Experimental Properties and/or look at the references (limiting results to crystal structure). You can also search it as a topic (crystal structure of ......).
  • In Reaxys consult the Physical Properties section of the substance record.
SciFinder requires a one-time registration, then logging in with each use.