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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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A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
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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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Disentangling Cation and Anion Dynamics in Li3PS4 Solid Electrolytes.

Frazer N Forrester1, James A Quirk1, Theodosios Famprikis2

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Chemistry of Materials : a Publication of the American Chemical Society
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Developing solid electrolytes is key for solid-state batteries. This study reveals how cation and anion dynamics in lithium thiophosphate (Li3PS4) polymorphs govern fast lithium-ion diffusion, crucial for battery performance.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Solid-State Physics

Background:

  • Solid-state batteries require highly conductive solid electrolytes.
  • Lithium thiophosphate (Li3PS4) is a promising Li-ion conductor, but its ion transport mechanisms are not fully understood.
  • Understanding atomic-scale dynamics in different Li3PS4 polymorphs is essential for optimizing battery performance.

Purpose of the Study:

  • To comprehensively investigate the atomic-scale mechanisms of fast Li-ion diffusion in Li3PS4.
  • To determine the roles of cation and anion dynamics in the temperature-dependent polymorphs (γ, β, and α) of Li3PS4.
  • To elucidate the relationships between structural characteristics and Li-ion transport properties.

Main Methods:

  • Utilized molecular dynamics simulations to probe Li-ion diffusion.
  • Calculated Li-ion diffusion coefficients and activation energies for γ, β, and α-Li3PS4.
  • Analyzed the influence of cation correlation and anion libration on Li-ion dynamics.

Main Results:

  • Li-Li interactions significantly influence and restrict Li-ion diffusion in γ- and β-Li3PS4.
  • Quantified the dominant roles of Li-Li correlation and anion dynamics in α-Li3PS4's Li-ion transport for the first time.
  • Established structure-property relationships governing Li-ion transport across different polymorphs.

Conclusions:

  • The interplay between cation and anion dynamics is critical for Li-ion transport in Li3PS4.
  • This fundamental understanding is transferable to the design of other advanced solid electrolytes.
  • Optimizing Li-ion diffusion in solid electrolytes is key to realizing high-performance solid-state batteries.