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- Title
An alternative empirical model for the relationship between the bond valence and the thermal expansion rate of chemical bonds.
- Authors
Sidey, Vasyl
- Abstract
The relationship between the bond valence s and the thermal expansion rate of chemical bonds (d r/d T) has been closely approximated by using the alternative three-parameter empirical model (d r/d T) = ( u + vs)-1/ w, where u, v and w are the refinable parameters. Unlike the s-(d r/d T) model developed by Brown et al. [(1997), Acta Cryst. B 53, 750-761], this alternative model can be optimized for particular s-(d r/d T) 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.
- Subjects
VALENCE (Chemistry); VALENCE bonds; CHEMICAL bonds; THERMAL expansion; CRYSTAL structure
- Publication
Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2015, Vol 71, Issue 4, p484
- ISSN
2052-5192
- Publication type
Article
- DOI
10.1107/S2052520615011579