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Search for Pnma materials with high-temperature structural phase transitions.

Igartua1, Aroyo, Kroumova

  • 1Fisika Aplikatua II Saila, Zientzia Fakultatea, Euskal Herriko Unibertsitatea, 644 Postakutxatila, Bilbao 48080, Spain. wmpigalj@lg.ehu.es

Acta Crystallographica. Section B, Structural Science
|August 6, 2000
PubMed
Summary

Researchers identified pseudosymmetric inorganic structures likely to undergo high-temperature phase transitions. A maximal atomic displacement parameter (Delta) below 0.7 Å suggests a high probability for these structural phase transitions.

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Area of Science:

  • Crystallography
  • Materials Science
  • Solid-State Physics

Background:

  • Pseudosymmetry in crystal structures suggests a higher-symmetry configuration.
  • Small distortions in pseudosymmetric structures may lead to Landau-type phase transitions at higher temperatures.

Purpose of the Study:

  • To systematically search for inorganic structures exhibiting pseudosymmetry.
  • To identify compounds likely to undergo high-temperature structural phase transitions.

Main Methods:

  • Systematic search of inorganic structures with space group Pnma from the Inorganic Crystal Structure Database.
  • Identification of pseudosymmetric structures using a maximal atomic displacement parameter (Delta).
  • Analysis of Delta values for compounds with known phase transitions and comparison with potential candidates.

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Main Results:

  • Pseudosymmetry was detected in inorganic compounds with known displacive Landau-type phase transitions.
  • A maximal atomic displacement (Delta) below 1.0 Å was observed for most known phase transition compounds.
  • 144 additional structures with pseudosymmetry features were identified, with 58 fulfilling a stricter Delta criterion (< 0.7 Å) for high transition probability.

Conclusions:

  • Pseudosymmetry is a reliable indicator for identifying potential high-temperature structural phase transitions.
  • A maximal atomic displacement parameter (Delta) below 0.7 Å effectively selects materials with a high probability of exhibiting such transitions.