Atomic and ionic radii: a comparison with radii derived from electron density distributions |
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Authors: | G V Gibbs Osamu Tamada M B Boisen Jr |
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Institution: | (1) Departments of Geological Sciences, Materials Sciences and Engineering, Virginia Tech, Blacksburg, VA 24061, USA, US;(2) Graduate School of Human and Environmental Studies, Kyoto University, Kyoto 606, Japan, JP;(3) Departments of Mathematics and Geological Sciences, Virginia Tech, Blacksburg, VA 24061, USA, US |
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Abstract: | The bonded radii of anions obtained in topological analyses of theoretical and experimental electron density distributions
differ from atomic, ionic and crystal radii in that oxide-, fluoride-, nitride- and sulfide-anion radii are not constant for
a given coordination number. They vary in a regular way with bond length and the electronegativity of the cation to which
they are bonded, exhibiting radii close to atomic radii when bonded to a highly electronegative cation and radii close to
ionic radii when bonded to a highly electropositive cation. The electron density distributions show that anions are not spherical
but exhibit several different radii in different bonded directions. The bonded radii of cations correlate with ionic and atomic
radii. But unlike ionic radii, the bonded radius of a cation shows a relatively small increase in value with an increase in
coordination number. In contrast to atomic and ionic radii, the bonded radius of an ion in a crystal or molecule can be used
as a reliable and well-defined estimate of its radius in the direction of its bonds.
Received April 16, 1996 / Revised, accepted August 6, 1996 |
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