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Related Concept Videos

Ionic Crystal Structures02:42

Ionic Crystal Structures

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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.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

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Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions. 
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Molecular and Ionic Solids02:54

Molecular and Ionic Solids

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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Classification of Elements and Compounds02:54

Classification of Elements and Compounds

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Pure substances consist of only one type of matter. A pure substance can be an element or a compound. An element consists of only one type of atom, while a compound consists of two or more types of atoms held together by a chemical bond. Elements are classified as atomic or molecular based on the nature of their basic units.
Compounds are pure substances composed of two or more elements in fixed, definite proportions. Compounds are classified as ionic or molecular (covalent) based on the bonds...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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...
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Updated: Oct 17, 2025

Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
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Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques

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Decoding ionic conductivity and reordering in cation-disordered pyrochlores.

Ajay Annamareddy1, Jacob Eapen2,3

  • 1Department of Materials Science and Engineering, University of Wisconsin, Madison, WI 53706, USA.

Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
|October 11, 2021
PubMed
Summary
This summary is machine-generated.

Cation disorder in pyrochlores facilitates oxygen ion conduction via concerted hops along the <100> direction. Oxygen ions preferentially occupy tetrahedral sites, with occupation probability increasing with more B ions in the second nearest neighbor shell.

Keywords:
energy materialsmolecular dynamicspyrochloressolid-state ionicssuperionic conductors

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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Computational Materials Science

Background:

  • Pyrochlore structures (A2B2O6O') feature distinct cation and anion sublattices.
  • Cation antisite disorder significantly enhances ionic conductivity in pyrochlores.
  • The local atomic environment and anion dynamics during disordering remain poorly understood.

Purpose of the Study:

  • To elucidate the local cation environment around anions in pyrochlores.
  • To investigate the dynamic anion reordering mechanisms during cation disordering.
  • To understand the relationship between cation disorder and oxygen ion mobility.

Main Methods:

  • Atomistic simulations were employed using the Gd2Zr2O7 pyrochlore system.
  • The study tracked anion hopping pathways and site occupancy.
  • Analysis focused on the distribution and occupation probability of oxygen sites relative to cation disorder.

Main Results:

  • Oxygen ions predominantly hop to neighboring tetrahedral sites along the <100> direction, avoiding octahedral sites.
  • Initially vacant 8a sites exhibit reluctance to accommodate oxygen ions, even with substantial cation disorder.
  • Oxygen site availability shows non-monotonic dependence on nearest B-ion neighbors, while occupation probability increases monotonically with second-nearest B-ion neighbors.

Conclusions:

  • Concerted anion hops, primarily along <100>, are key to enhanced ionic conductivity in disordered pyrochlores.
  • The distribution and occupation of oxygen sites are intricately linked to the degree and nature of cation disorder.
  • Understanding these site-specific interactions is crucial for designing advanced solid electrolytes.