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Structure characterization and predictability by Voronoi analysis.

Christensen1, Thomas

  • 1Department of Materials, University of Leeds, Leeds LS2 9JT, England. swc@soton.ac.uk

Acta Crystallographica. Section A, Foundations of Crystallography
|August 6, 2000
PubMed
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Voronoi tessellation offers a powerful, assumption-free method to analyze atomic structures. This technique reveals insights into atomic coordination and neighbor influences, correlating structural data with atomic properties.

Area of Science:

  • Materials Science
  • Crystallography
  • Computational Chemistry

Background:

  • Tessellation methods provide unique ways to characterize atomic structures.
  • Voronoi tessellation stands out due to its lack of constraining assumptions.

Purpose of the Study:

  • To demonstrate the extraction of information from atomic structures using Voronoi tessellation.
  • To gain insights into atomic coordination patterns and neighbor influences.

Main Methods:

  • Construction and analysis of Voronoi tessellations for atomic structures.
  • Calculation of typical Voronoi volumes for 72 atom types across 249 binary compounds.

Main Results:

  • Voronoi volumes are characteristic for atom types but vary based on compound type (metal, semimetal, semiconductor, insulator).

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  • Smaller volume variations exist within these categories, indicating sensitivity to specific atomic environments.

    • Conclusions:

    • Voronoi tessellation is a valuable tool for understanding atomic structure and coordination.
    • Structural information derived from Voronoi volumes can potentially be correlated with fundamental atomic properties.