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Stereochemistry and Bonding pp 161–190Cite as

The prediction and interpretation of bond lengths in crystals

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Part of the book series: Structure and Bonding ((STRUCTURE,volume 71))

Abstract

The concept of bond valence and its correlation with bond length are reviewed. It is shown how to augment bond valence sums at an atom with other constraints so that bond lengths can be predicted for a given topology. These constraints can be read directly from the connectivity matrix for the structure. The physical reasons for the constraints are analysed, and this analysis leads in turn to a reformulation of Pauling's electrostatic valence sum rule. The apparent valences of atoms, calculated as a sum of bond valences derived from bond lengths, are often significantly different from the actual valences. It is demonstrated that such observations are often diagnostic of non-bonded repulsions. Limitations and possible extensions of the method are outlined.

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Authors and Affiliations

  1. Department of Chemistry, Arizona State University, 85287, Tempe, AZ, USA

    M. O'Keeffe

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  1. M. O'Keeffe
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© 1989 Springer-Verlag

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O'Keeffe, M. (1989). The prediction and interpretation of bond lengths in crystals. In: Stereochemistry and Bonding. Structure and Bonding, vol 71. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-50775-2_5

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  • DOI: https://doi.org/10.1007/3-540-50775-2_5

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-50775-8

  • Online ISBN: 978-3-540-46083-1

  • eBook Packages: Springer Book Archive

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