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

The relationship between the bond valence s and 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), where u, v and w are the refinable parameters. Unlike the s-(dr/dT) model developed by...

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Bibliographic Details
Published inActa crystallographica Section B, Structural science, crystal engineering and materials Vol. 71; no. Pt 4; p. 484
Main Author Sidey, Vasyl
Format Journal Article
LanguageEnglish
Published England Blackwell Publishing Ltd 01.08.2015
Subjects
Chemical bonds
Thermal energy
thermal expansion
bond valence model
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Summary:The relationship between the bond valence s and 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), where u, v and w are the refinable parameters. Unlike the s-(dr/dT) model developed by Brown et al. [(1997), Acta Cryst. B53, 750-761], this alternative model can be optimized for particular s-(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 parameters u = -63.9, v = 2581.0 and w = 0.647 can be recommended.
ISSN:2052-5192
2052-5206
DOI:10.1107/S2052520615011579