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Related Experiment Videos

Structure of Cu6PbO8

Winkler1, Chall, Pickard

  • 1Institut fur Geowissenschaften der Christian-Albrechts Universitat, Kiel, Germany. bjoern@min.uni-kiel.de

Acta Crystallographica. Section B, Structural Science
|March 29, 2000
PubMed
Summary
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Density functional theory calculations reveal hexacopper lead octaoxide (murdochite) undergoes a phase transition around 18 GPa. This study predicts a new stable polymorph and suggests halogen incorporation isn't essential for murdochite's stability.

Area of Science:

  • Materials Science
  • Solid-State Physics
  • Computational Chemistry

Background:

  • Murdochite (Cu6PbO8) is a complex oxide with potential applications.
  • Understanding its structural behavior under pressure is crucial for materials design.

Purpose of the Study:

  • To investigate the structural stability and phase transitions of hexacopper lead octaoxide (murdochite) using first-principles calculations.
  • To predict the properties of potential high-pressure polymorphs.

Main Methods:

  • Density functional theory (DFT) was employed for first-principles quantum mechanical calculations.
  • Structural parameters, lattice parameters, density, and bond lengths were computed at various pressures.

Main Results:

Related Experiment Videos

  • Calculated ambient pressure properties (lattice parameter, density, bond lengths) show excellent agreement with experimental data for murdochite.
  • A phase transition is predicted around 18 GPa, with a Suzuki-type structure (ordered vacancies) becoming stable.
  • The pressure dependence of structural parameters for both polymorphs and their bulk moduli were calculated.

    • Conclusions:

    • The study validates DFT methods for predicting murdochite's properties.
    • A novel high-pressure polymorph of Cu6PbO8 is proposed.
    • The findings suggest that halogen incorporation is not a prerequisite for the stability of the murdochite structure.