Estimation of the Thermochemical Radii and Ionic Volumes of Complex Ions.

Inorg Chem

Energy2050, Department of Mechanical Engineering, University of Sheffield, Sheffield S10 2TN, United Kingdom.

Published: July 2017

The estimation of the thermochemical radius is very important because most of the properties of the electrolyte solutions are, to some extent, linked to this property. Also, these thermochemical radii can be used to estimate lattice energies, which can be a very important parameter to be evaluated when assessing the possibility of synthesizing new inorganic materials. This study presents a formulation for estimating the thermochemical radii of complex ions. More specifically, these thermochemical radii are estimated using a weighted sum based on the radii of the contributing cations and anions. Also, the influence of the ionic charge on these thermochemical radii is assessed and discussed. Finally, the parameters obtained from the estimation of the thermochemical radii of complex cations are used to estimate cation volumes, and this estimation is then validated through comparison with literature values. As a result, the equations developed for thermochemical radii of complex ions produce predictions that are accurate to within 15% in general, whereas the equation developed to estimate cation volumes produces predictions that are accurate to within 20% considering cation volumes greater than 70 Å.

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http://dx.doi.org/10.1021/acs.inorgchem.7b01205DOI Listing

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