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Ionic Crystal Structures

Ionic Crystal Structures

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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Updated: Jan 4, 2026

Monovalent Cation Doping of CH3NH3PbI3 for Efficient Perovskite Solar Cells

Monovalent Cation Doping of CH3NH3PbI3 for Efficient Perovskite Solar Cells

Published on: March 19, 2017

Designing Optimal Perovskite Structure for High Ionic Conduction.

Ran Gao^1,2, Abhinav C P Jain^3,4, Shishir Pandya^1,2

¹Department of Materials Science and Engineering, University of California, Berkeley, CA, 94720, USA.

Advanced Materials (Deerfield Beach, Fla.)

|November 5, 2019

Summary

This summary is machine-generated.

Researchers enhanced ion conductivity in solid-oxide fuel/electrolyzer cells by engineering electrolyte materials. This study reveals how structural tuning, specifically unit-cell volume and octahedral rotations, significantly impacts ionic pathways and performance.

Keywords:

crystal symmetry energy conversion ionic conduction octahedral rotation perovskite oxides strain

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Influence of Hybrid Perovskite Fabrication Methods on Film Formation, Electronic Structure, and Solar Cell Performance

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Published on: February 27, 2017

Area of Science:

Materials Science
Electrochemistry
Solid-State Chemistry

Background:

Solid-oxide fuel/electrolyzer cells (SOFCs/SOECs) require advanced electrolyte materials with reduced ohmic losses.
Current understanding of structure-property relationships in these electrolytes is insufficient for rational material design.

Purpose of the Study:

To investigate the influence of structural parameters on ionic conductivity in La0.9Sr0.1Ga0.95Mg0.05O3-δ (LSGM).
To establish structure-property correlations for optimizing ion-conducting perovskite electrolytes.

Main Methods:

Epitaxial thin-film growth
Synchrotron radiation analysis
Impedance spectroscopy
Density-functional theory (DFT) calculations

Main Results:

Compressive strain reduced unit-cell volume and ionic conductivity, while tensile strain had a negligible effect.
DFT calculations showed larger unit-cell volumes decrease migration barriers and octahedral rotations create low-energy pathways.
Superlattice structures achieved a combination of expanded unit-cell volume and large octahedral rotations, enhancing ionic conductivity by approximately 2.5 times at 600 °C.

Conclusions:

Ionic conductivity in LSGM electrolytes is highly tunable via structural modifications.
Rational design of perovskite electrolytes can be achieved by controlling unit-cell volume and octahedral rotations.
This work provides a pathway for developing superior electrolyte materials for SOFCs/SOECs.