Journal
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Volume 71, Issue -, Pages 484-487Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2052520615011579
Keywords
bond valence model; thermal expansion
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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.
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