A method for calculating fractional s-character for bonds of tetrahedral oxyanions in crystals |
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| Authors: | M. B. Boisen Jr. G. V. Gibbs |
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| Affiliation: | 1. The Department of Mathematics and The Department of Geological Sciences, Virginia Polytechnic Institute and State University, 24061, Blacksburg, VA, USA
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| Abstract: | A method for calculating fractional s-character, f s , for TO bonds has been devised to apply to TO4 tetrahedral oxyanions in crystals. These f s -values rank bond lengths with the better correlations obtained for T atoms associated with larger bond strengths and larger electronegativities. As a simple formula, it is found that 2cot2〈?〉3 does a good job of estimating f s where 〈?〉3 is the triple angle average of the three angles common to a given bond. |
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