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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
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Oxygen Nonstoichiometry, Electrical Conductivity, Chemical Expansion and Electrode Properties of Perovskite-Type SrFe<sub>0.9</sub>V<sub>0.1</sub>O<sub>3-δ</sub>.

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Updated: Sep 5, 2025

Synthesis of Non-uniformly Pr-doped SrTiO3 Ceramics and Their Thermoelectric Properties
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Structural Features and Defect Equilibrium in Cubic PrBa1-SrFe2O6-.

Ilia A Leonidov1, Alexey A Markov1, Mikhail A Zavyalov1

  • 1Institute of Solid State Chemistry, UB RAS, 620990 Ekaterinburg, Russia.

Materials (Basel, Switzerland)
|July 9, 2022
PubMed
Summary

This study investigates perovskite-type oxides, revealing that oxygen deficiency promotes ordering while strontium substitution hinders it. These findings impact understanding of defect behavior in advanced ceramic materials.

Keywords:
Sr-doped praseodymium-barium ferritedefect equilibriumincommensurate modulationoxygen contentperovskitethermodynamics

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Area of Science:

  • Materials Science
  • Solid State Chemistry
  • Crystallography

Background:

  • Perovskite-type oxides are crucial for various applications due to their tunable properties.
  • Understanding defect structures and oxygen non-stoichiometry is key to optimizing their performance.
  • The PrBa$_{1-x}$Sr$_x$Fe$_2$O$_{6-δ}$ system presents a platform to study these phenomena.

Purpose of the Study:

  • To investigate the structure, oxygen non-stoichiometry, and defect equilibrium in PrBa$_{1-x}$Sr$_x$Fe$_2$O$_{6-δ}$ (x = 0, 0.25, 0.50).
  • To elucidate the influence of oxygen deficiency and strontium substitution on defect ordering.
  • To model the defect equilibrium considering various reaction pathways.

Main Methods:

  • Synthesis of perovskite-type oxides at 1350 °C.
  • X-ray diffraction and electron diffraction for structural analysis.
  • Coulometric titration for oxygen content measurement as a function of oxygen partial pressure and temperature.
  • Modeling of defect equilibrium.

Main Results:

  • Formation of a cubic structure (S.G. Pm3¯m) with evidence of short-range order and incommensurate modulation.
  • Oxygen deficiency promotes ordering, while strontium substitution suppresses it.
  • Coulometric titration data enabled defect equilibrium modeling, indicating oxygen vacancy ordering.
  • Increased strontium content suppressed oxygen vacancy ordering and increased p-type carrier concentration.

Conclusions:

  • The PrBa$_{1-x}$Sr$_x$Fe$_2$O$_{6-δ}$ system exhibits complex defect ordering influenced by composition.
  • Oxygen vacancy ordering plays a significant role in the defect equilibrium of these oxides.
  • Strontium substitution impacts defect behavior and electronic properties, offering avenues for material design.