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Chemistry, Structure, and Function of Lone Pairs in Extended Solids
Geneva Laurita1, Ram Seshadri2
1Department of Chemistry and Biochemistry, Bates College, Lewiston, Maine 04240, United States.
Accounts of Chemical Research
|March 23, 2022
Summary
Lone pairs in crystalline solids significantly influence material properties, from ion transport to ferroelectricity. Recent research reveals "hidden" lone pairs and their crucial role in tuning electronic and optical functionalities for advanced applications.
Area of Science:
- Solid-state chemistry and materials science.
- Electronic structure and bonding theory.
Background:
- Lone pairs, known for over a century, are fundamental to molecular structure.
- In crystalline solids, lone pairs impact properties like ion transport, ferroelectricity, and optical behavior.
- Recent studies highlight "hidden" lone pairs causing local distortions not seen in crystallography.
Purpose of the Study:
- To review the chemistry of lone pairs in extended crystalline solids.
- To discuss stereochemical activity, structural manifestation, and tunability of lone pairs.
- To explore structure-property relationships driven by lone pair behavior.
Main Methods:
- Review of existing literature on lone pair chemistry in solids.
- Analysis of crystallographic and spectroscopic data.
- Case studies on specific material classes (perovskites, pyrochlores).
Main Results:
- Lone pairs are crucial for ion transport, ferroics, and optical properties.
- Stereochemically active lone pairs break local symmetry, enabling functionalities like second-harmonic generation.
- "Hidden" lone pairs cause local distortions impacting material properties.
- Lone pair behavior is tunable via chemical environment, influencing optical and electronic properties.
Conclusions:
- Lone pairs are powerful design elements for tuning material properties.
- Understanding lone pair chemistry is key for developing advanced materials for photovoltaics, ferroelectrics, and thermoelectrics.
- Further research into "hidden" lone pairs can unlock new material functionalities.
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