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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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Updated: Dec 21, 2025

$In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries$

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Lithium Diffusion in Niobium Tungsten Oxide Shear Structures.

Can P Koçer¹, Kent J Griffith^2,3, Clare P Grey³

¹Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, U.K.

Chemistry of Materials : a Publication of the American Chemical Society

|May 19, 2020

Summary

This summary is machine-generated.

Niobium tungsten oxides enable fast lithium-ion battery anodes. Lithium ions diffuse one-dimensionally through shear planes with low energy barriers, revealing key diffusion mechanisms.

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Niobium Oxide Films Deposited by Reactive Sputtering: Effect of Oxygen Flow Rate

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Published on: September 28, 2019

Area of Science:

Materials Science
Electrochemistry
Solid-State Chemistry

Background:

Niobium tungsten oxides with crystallographic shear structures are promising for high-rate lithium-ion anode applications.
Understanding lithium diffusion mechanisms is crucial for optimizing these materials.

Purpose of the Study:

To investigate lithium diffusion pathways and kinetics in niobium tungsten oxide shear structures.
To elucidate the relationship between crystallographic shear structure and lithium diffusion properties.

Main Methods:

Density functional theory (DFT) calculations.
Nudged elastic band (NEB) calculations for activation barriers.
Ab initio molecular dynamics (AIMD) simulations for diffusion dynamics.

Main Results:

Lithium diffusion occurs via 1D jumps between 4-fold coordinated sites with low activation barriers (80-300 meV).
Diffusion pathways are influenced by cavity types within the ReO3-like blocks, with corner/edge sites offering more isolated tunnels.
Diffusion coefficients range from 10^-12 to 10^-11 m^2 s^-1 at 0.5 Li/TM concentration.

Conclusions:

A comprehensive understanding of lithium diffusion in these shear structures has been achieved.
Identified structure-property relationships can guide the design of advanced niobium tungsten oxide anode materials.