An alternative empirical model for the relationship between the bond valence and the thermal expansion rate of chemical bonds. Issue 4 (1st August 2015)

• Record Type: Journal Article
• Authors: Sidey, Vasyl
• Is Part Of: Acta crystallographica. Volume 71:Issue 4(2015:Aug.)
• Page Start: 484
• Page End: 487
• Publication Date: 2015-08-01
• DOI: 10.1107/S2052520615011579
• Languages: English
• ISSNs: 2052-5206

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p>The relationship between the bond valence <italic>s</italic> and the thermal expansion rate of chemical bonds (d<italic>r</italic>/d<italic>T</italic>) has been closely approximated by using the alternative three‐parameter empirical model (d<italic>r</italic>/d<italic>T</italic>) = (<italic>u</italic> + <italic>vs</italic>)^{–1/<italic>w</italic>}, where <italic>u</italic>, <italic>v</italic> and <italic>w</italic> are the refinable parameters. Unlike the <italic>s</italic>–(d<italic>r</italic>/d<italic>T</italic>) model developed by Brown <italic>et al.</italic> [(1997), <italic>Acta Cryst.</italic> B<bold>53</bold>, 750–761], this alternative model can be optimized for particular <italic>s</italic>–(d<italic>r</italic>/d<italic>T</italic>) datasets in the least‐squares refinement procedure. For routine calculations of the thermal expansion rates of chemical bonds, the alternative model with the parameters <italic>u</italic> = −63.9, <italic>v</italic> = 2581.0 and <italic>w</italic> = 0.647 can be recommended.</p> </abstract>