"Ionic" size differences from bond-valence parameters and from ionic radii

Area of Science:

• Inorganic Chemistry
• Crystallography
• Materials Science

Background:

• Understanding ion size is crucial for predicting material properties and chemical reactions.
• Ions (atoms with non-zero oxidation states) exhibit varying sizes influenced by their electronic configuration and coordination.
• Accurate ionic radii data is essential for modeling crystal structures and chemical bonding.

Purpose of the Study:

• To calculate expectation values for size differences between pairs of ions.
• To investigate the relationship between ionic size and coordination environments.
• To provide a method for estimating ion size variations in chemical systems.

Main Methods:

• Utilized established tables of bond-valence parameters.
• Employed ionic radii data for various elements.
• Calculated size differences for ion pairs in similar coordination environments.

Main Results:

• Provided quantitative expectation values for ion size differences.
• Demonstrated the applicability of bond-valence parameters and ionic radii for size difference calculations.
• Established a framework for predicting size variations in ions within comparable chemical settings.

Conclusions:

• The methodology offers a reliable approach to estimate ion size differences.
• Findings contribute to a deeper understanding of ionic behavior in condensed matter.
• This work supports the prediction of structural and chemical properties based on ionic size variations.