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Which inorganic structures are the most complex?

Sergey V Krivovichev1

  • 1Department of Crystallography, St. Petersburg State University, University Emb. 7/9, 199034 St. Petersburg (Russia). s.krivovichev@spbu.ru.

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|December 17, 2013
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Summary

This study introduces a quantitative definition for crystal structure complexity using information theory. It measures complexity based on the information content of inorganic crystal structures, advancing atomic-scale understanding.

Keywords:
crystallographyinformation theoryinorganic structuresstructural complexitystructural elucidation

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Area of Science:

  • Crystallography
  • Materials Science
  • Information Theory

Background:

  • X-ray diffraction on crystals has revolutionized understanding of atomic and molecular structures.
  • Approximately 150,000 inorganic crystal structures have been determined over the past century.
  • Advances in technology have enabled the study of increasingly complex crystal structures.

Purpose of the Study:

  • To address the lack of an unambiguous quantitative definition for crystal structure complexity.
  • To propose a novel method for characterizing the complexity of inorganic crystal structures.

Main Methods:

  • Utilizing information theory to quantify structural complexity.
  • Defining complexity in terms of the information content of crystal structures.

Main Results:

  • A new information-theoretic approach to defining and measuring crystal structure complexity.
  • The characterization of inorganic structures based on their information content.

Conclusions:

  • Information theory provides a robust framework for quantifying crystal structure complexity.
  • This approach offers a precise method for analyzing the complexity of inorganic matter at the atomic scale.