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Related Experiment Videos

Searching the Cambridge Structural Database for polymorphs.

Jacco van de Streek1, Sam Motherwell

  • 1Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England. streek@ccdc.cam.ac.uk

Acta Crystallographica. Section B, Structural Science
|September 28, 2005
PubMed
Summary

A new method automatically identified 7300 polymorph pairs in the Cambridge Structural Database (CSD) by comparing crystal structures. This study discovered 154 previously unknown polymorphs, advancing solid-state chemistry research.

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Area of Science:

  • Crystallography
  • Materials Science
  • Solid-State Chemistry

Background:

  • Polymorphism, the ability of a solid material to exist in multiple crystal forms, is crucial in materials science.
  • Identifying polymorphs is essential for understanding material properties and ensuring product quality.
  • The Cambridge Structural Database (CSD) contains a vast collection of crystal structure data.

Purpose of the Study:

  • To develop an automated method for identifying polymorph pairs within the Cambridge Structural Database (CSD).
  • To systematically compare crystal structures and detect polymorphism.
  • To expand the known catalog of polymorphs for various chemical compounds.

Main Methods:

  • A novel computational approach was developed to compare crystal structures automatically.

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  • The method utilizes simulated powder diffraction patterns for structural comparison.
  • Special algorithms were implemented to account for variations in unit-cell volumes due to temperature and pressure changes.

    • Main Results:

    • Out of 325,000 crystal structures in the CSD, 35,000 pairs of the same chemical compound were analyzed.
    • A total of 7300 polymorph pairs were identified through the automated comparison.
    • 154 of the identified polymorph pairs represent previously unknown polymorphs.

    Conclusions:

    • The developed automated method is effective for large-scale polymorph identification in crystallographic databases.
    • This research significantly expands the known instances of polymorphism.
    • The findings provide valuable data for researchers in materials science, pharmaceuticals, and chemical engineering.