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Polytypes and planar defects revealed in the purine base xanthine using multi-dimensional electron diffraction.

Helen W Leung1, Royston C B Copley2, Giulio I Lampronti3

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This study explores layered crystal structures in xanthine using electron diffraction. Researchers identified twinning, a new polytype, and nanoscale disorder, suggesting its common occurrence in organic molecular crystals.

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Area of Science:

  • Materials Science
  • Crystallography
  • Organic Chemistry

Background:

  • Layered crystal structures are prevalent in both organic and inorganic materials.
  • Variations in stacking sequences of these layers can lead to phenomena like twinning, polytypes, and planar disorder.
  • Xanthine, a purine base, possesses a layered crystal structure, making it an ideal system to study these phenomena.

Purpose of the Study:

  • To investigate the microstructure of xanthine using advanced electron diffraction techniques.
  • To identify and characterize twinning in xanthine crystal domains.
  • To discover and elucidate the structure of new xanthine polymorphs and analyze interfacial structures.

Main Methods:

  • Utilized multi-dimensional electron diffraction (ED) modalities.
  • Employed crystallographic analysis to characterize twin operators and solve new crystal structures.
  • Visualized interfaces between different crystalline domains.

Main Results:

  • Identified and characterized the twin operator for Form I xanthine domains.
  • Solved the crystal structure of a novel xanthine polymorph, confirmed as a polytype of Form I.
  • Visualized interfaces between twin and polytype domains, with diffraction patterns indicating nanoscale planar disorder.

Conclusions:

  • The study reveals the presence of twinning, a new polytype, and planar disorder in xanthine.
  • These findings highlight that nanoscale disorder is likely a common characteristic of layered organic molecular crystals.
  • Electron diffraction is a powerful tool for exploring complex microstructures in layered materials.