Acta Crystallographica Section B

Structural Science

Volume 59, Part 4 (August 2003)

research papers

Acta Cryst. (2003). B59, 439-448 [ doi:10.1107/S0108768103010474 ]

Influence of pressure on the lengths of chemical bonds

I. D. Brown, P. Klages and A. Skowron

Abstract: An expression to describe the force that a chemical bond exerts on its terminal atoms is proposed, and is used to derive expressions for the bond force constant and bond compressibility. The unknown parameter in this model, the effective charge on the atoms that form the bond, is determined by comparing the derived force constants with those obtained spectroscopically. The resultant bond compressibilities are shown to generally agree well with those determined from high-pressure structure determinations and from the bulk moduli of high-symmetry structures. Bond valences can be corrected for pressure by recognizing that the bond-valence parameter, R₀, changes with pressure according to the equation

${\rm d}R_0/{\rm d}P = 10^{-4} R_0^4/(1/B-2/R_0)\; \rm{\AA\,\,GPa}^{-1}$

Keywords: lengths of bonds; compressibility; force constant; pressure; bond valence.


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