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Related Concept Videos

Properties of Transition Metals02:58

Properties of Transition Metals

26.1K
Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
26.1K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.7K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.7K
Ladder Diagrams: Complexation Equilibria01:07

Ladder Diagrams: Complexation Equilibria

370
Ladder diagrams are useful for evaluating equilibria involving metal-ligand complexes. The vertical scale of the ladder diagram represents the concentration of unreacted or free ligand, pL. The horizontal lines on the scale depict the log of stepwise formation constants for metal-ligand complexes and indicate the dominant species in all the regions.
The formation constant, K1, for the formation of Cd(NH3)2+ complex from cadmium and ammonia is 3.55 × 102. Log K1 (i.e. pNH3) is 2.55, and...
370
Valence Bond Theory02:42

Valence Bond Theory

8.6K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.6K
Complexation Equilibria: Factors Influencing Stability of Complexes01:09

Complexation Equilibria: Factors Influencing Stability of Complexes

398
In complexation reactions, metal cations are the electron pair acceptors, and the ligands are the electron pair donors. The stability of the metal complexes depends primarily on the complexing ability of the central metal ion and the nature of the ligands. Generally, the complexing ability of the metal ion depends on the size and charge of the ion. As the metal ion size increases, the stability of the metal complexes decreases, provided that the valency of the metal ion and the ligands remain...
398
Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

24.0K
An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
24.0K

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Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
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Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

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How inversion relates to disordering tendencies in complex oxides.

Vancho Kocevski1, Ghanshyam Pilania1, Blas P Uberuaga1

  • 1Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA. blas@lanl.gov.

Physical Chemistry Chemical Physics : PCCP
|October 4, 2023
PubMed
Summary
This summary is machine-generated.

Complex oxides

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Crystallography

Background:

  • Complex oxides possess diverse functionalities driven by their tunable chemistry and structures.
  • Cation ordering significantly influences the functional properties of complex oxides.
  • Understanding cation disordering is crucial for materials discovery and optimization.

Purpose of the Study:

  • To establish a reliable metric for predicting cation disordering propensity in complex oxides.
  • To correlate structural inversion energy with cation disordering trends across different material families.
  • To enable rapid screening of complex oxides for applications dependent on cation order.

Main Methods:

  • Computational materials science approach.
  • Calculation of the energy required to invert crystal structures (swap cations across sublattices).
  • Analysis of disordering trends in perovskite, pyrochlore, and spinel structures.

Main Results:

  • A strong correlation was found between the energy to invert a structure and the propensity of cations to disorder.
  • This energy metric qualitatively predicts disordering trends across perovskites, pyrochlores, and spinels.
  • The metric proved quantitative in several specific cases, validating its predictive power.

Conclusions:

  • The structural inversion energy serves as a fast and robust metric for assessing cation disordering in complex oxides.
  • This finding facilitates the rapid screening of novel complex oxide materials with desired cation ordering-dependent functionalities.
  • Opens new pathways for accelerated discovery of functional complex oxide materials.