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Classification of perovskite structural types with dynamical octahedral tilting.

Donat J Adams1, Sergey V Churakov1

  • 1University of Bern, Bern, Switzerland.

Iucrj
|March 27, 2023
PubMed
Summary
This summary is machine-generated.

Dynamically distorted perovskites exhibit unique properties due to atom delocalization. This study simplifies their analysis by deriving new space groups for dynamic octahedral tilting.

Keywords:
decoupled anharmonic mode approximationdynamic disorderdynamical simulationshybrid materialsoctahedral tiltingperovskitesstructure predictionsymmetry mode analysis

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Area of Science:

  • Materials Science
  • Crystallography
  • Solid-State Physics

Background:

  • Perovskites (ABX₃) with delocalized X atoms are dynamically distorted structures.
  • These materials exhibit unique physical properties like superconductivity, ferroelectricity, and photo-activity, often linked to octahedral unit motion.
  • A comprehensive understanding of the structure-property relationships in these perovskites is lacking.

Purpose of the Study:

  • To simplify the structural analysis of perovskites with dynamical octahedral tilting.
  • To extend existing space group tables for static tiltings.
  • To identify and discuss the signatures of dynamic tilting in perovskite structures.

Main Methods:

  • Derivation of a set of space groups for simple perovskites (ABX₃) with dynamical octahedral tilting.
  • Analysis of structural data from recent perovskite publications.
  • Identification of characteristic signatures indicative of dynamic tilting.

Main Results:

  • A new set of space groups for dynamically tilting perovskites has been derived, extending previous work on static tiltings.
  • Ubiquity of dynamical tilting in perovskites is demonstrated through literature data analysis.
  • Key signatures of dynamic tilting include volume increase with decreasing temperature, apparent octahedral distortions, symmetry mismatches, deviations from static tilting predictions, and large atomic displacement parameters.

Conclusions:

  • The derived space groups provide a simplified framework for analyzing dynamically distorted perovskite structures.
  • Dynamic octahedral tilting is a common phenomenon in perovskites, influencing their structural and physical properties.
  • Understanding dynamic disorder is crucial for elucidating the physical properties of functional perovskite materials, particularly halide perovskites.