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A new relation between bond valence and bond distance.

F Mohri1

  • 1Institute for Fundamental Chemistry, 34-4 Takano-Nishihiraki-cho, Sakyoku, Kyoto 606-8103, Japan. qzg00677@nifty.ne.jp

Acta Crystallographica. Section B, Structural Science
|August 16, 2000
PubMed
Summary

A novel empirical relationship connects bond distances and bond valences, applicable to various chemical systems. This new formula refines existing models and enhances understanding of chemical bonding.

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Area of Science:

  • Solid-state chemistry
  • Crystallography
  • Chemical bonding theory

Background:

  • Existing bond valence models, such as the Brown-Shannon and Brown-Altermatt formulas, have limitations.
  • Understanding the relationship between bond distance and bond valence is crucial for predicting crystal structures and chemical properties.
  • Pauling's radii provide a basis for defining the size of atomic electron regions.

Purpose of the Study:

  • To propose a new empirical relationship between bond distances and bond valences.
  • To provide a more universally applicable model for describing chemical bonds.
  • To explain the success of previous bond valence models and extend their applicability.

Main Methods:

  • Derivation of a new empirical relationship: s = s0(R0 - lambda)³/(R - lambda)³.

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  • Hypotheses based on electron density and conservation principles within coordination polyhedra.
  • Application and validation of the new relationship to diverse chemical systems.
  • Main Results:

    • The proposed relationship accurately describes the bond valence for varying bond distances.
    • The model successfully accounts for polyhedra with single or multiple ligand types.
    • The new relationship explains the efficacy of the Brown-Shannon and Brown-Altermatt formulas.

    Conclusions:

    • The new empirical relationship offers a refined understanding of bond valence and distance.
    • The model demonstrates broad applicability across inorganic and organic compounds, including hydrogen bonds.
    • This work provides a valuable tool for crystallographic and chemical bonding research.