An alternative empirical model for the relationship between the bond valence and the thermal expansion rate of chemical bonds

Abstract

The relationship between the bond valencesand the thermal expansion rate of chemical bonds (dr/dT) has been closely approximated by using the alternative three-parameter empirical model (dr/dT) = (u+vs)–1/w, whereu,vandware the refinable parameters. Unlike thes–(dr/dT) model developed by Brownet al.[(1997),Acta Cryst.B53, 750–761], this alternative model can be optimized for particulars–(dr/dT) datasets in the least-squares refinement procedure. For routine calculations of the thermal expansion rates of chemical bonds, the alternative model with the parametersu= −63.9,v= 2581.0 andw= 0.647 can be recommended.