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Volumes of solid state ions and their estimation.
H Donald Brooke Jenkins1, Joel F Liebman
1Department of Chemistry, University of Warwick, Coventry CV4 7AL, West Midlands, United Kingdom. Don.Jenkins@warwick.ac.uk
Inorganic Chemistry
|August 30, 2005
Summary
This study introduces 147 new ion volumes to expand volume-based thermodynamics (VBT) for inorganic materials. Combining these with existing data and new rules allows accurate prediction of formula unit volumes for diverse ions.
Area of Science:
- Inorganic Chemistry
- Materials Science
- Crystallography
Background:
- Formula unit volume (Vm) is crucial for thermodynamic functions in inorganic materials.
- Volume-based thermodynamics (VBT) offers an alternative thermodynamic approach.
- Previous work established over 400 ion volumes from crystal structure data.
Purpose of the Study:
- To report 147 supplementary ion volumes.
- To compare these volumes with estimations from elemental volumes.
- To demonstrate methods for generating formula unit volumes for various ions.
Main Methods:
- Derivation of ion volumes from crystal structure data.
- Summation of elemental volumes (Hofmann's approach).
- Application of the isomegethic rule and other volume additivity rules.
Main Results:
- 147 new ion volumes are reported.
- Comparison with elemental volume summation shows good agreement.
- The isomegethic rule and additivity rules enable Vm estimation for new and hypothetical ions.
Conclusions:
- The expanded ion volume database enhances VBT applications.
- Accurate Vm prediction is now feasible for a wider range of ions, including novel ones.
- This work facilitates the generation of thermodynamic data for previously inaccessible ionic materials.