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Related Concept Videos

Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

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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:
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Molecular and Ionic Solids02:54

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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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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

41.1K
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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Intermolecular Forces03:13

Intermolecular Forces

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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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Ionic Strength: Effects on Chemical Equilibria01:19

Ionic Strength: Effects on Chemical Equilibria

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The addition of an inert ionic compound increases the solubility of a sparingly soluble salt. For example, adding potassium nitrate to a saturated solution of calcium sulfate significantly enhances the solubility of calcium sulfate. Le Châtelier's principle cannot predict this shift in the equilibrium. Instead, this could be explained in terms of changes in the effective concentration of the ions in solution in the presence of added inert salt.
In this solution, the primary...
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In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries
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Non-local interactions determine local structure and lithium diffusion in solid electrolytes.

Swastika Banerjee1,2, Alexandre Tkatchenko3

  • 1Department of Chemistry, Indian Institute of Technology, Roorkee, Uttarakhand, India. sbanerjee@cy.iitr.ac.in.

Nature Communications
|February 15, 2025
PubMed
Summary
This summary is machine-generated.

This study introduces a computational method to predict solid electrolyte properties for safer, high-energy batteries. It reveals how electronic interactions in argyrodite solid electrolytes control lithium ion diffusion.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Electrochemistry

Background:

  • Solid-state batteries offer enhanced safety and energy density over liquid-electrolyte counterparts.
  • Understanding the complex interplay of composition and properties in solid electrolytes is crucial but challenging.
  • Non-local electronic and nuclear dynamics govern the intricate interactions within solid electrolyte sublattices.

Purpose of the Study:

  • To evaluate electronic structure methods for predicting solid electrolyte properties.
  • To demonstrate a density-functional approach for accurate local structure and diffusion predictions.
  • To explore the compositional landscape of argyrodite solid electrolytes as a test case.

Main Methods:

  • Density-functional theory (DFT) with non-local and many-body effects (HSE06+MBDNL).
  • Analysis of electronic structure and its relation to local structure and ion diffusion.
  • Investigation of argyrodite solid electrolytes (Li6±xM1±yS5±zXn, LMSX) with varying compositions (M=P, Ge, Si, Sn; X=Cl, Br, I).

Main Results:

  • The HSE06+MBDNL method accurately predicts local structure and lithium ion diffusion properties.
  • Sulfur/halide (S/X) site disorder significantly influences lithium diffusion pathways and their characteristics.
  • Non-local exchange and van der Waals interactions precisely tune the framework-lattice/lithium-ion coupling, affecting migration barriers.

Conclusions:

  • A predictive computational approach is established for designing advanced solid electrolytes.
  • Non-local electronic interactions are critical for understanding and optimizing lithium-ion transport in solid electrolytes.
  • The findings emphasize the importance of these interactions for designing functional materials beyond solid electrolytes.