articleActa Crystallographica Section B Structural Science Crystal Engineering and MaterialsSep 30, 2015HYBRID OA

Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen

OCOlivier Charles GagnéFCF. C. Hawthorne

University of Manitoba

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Abstract

Published two-body bond-valence parameters for cation-oxygen bonds have been evaluated via the root mean-square deviation (RMSD) from the valence-sum rule for 128 cations, using 180,194 filtered bond lengths from 31,489 coordination polyhedra. Values of the RMSD range from 0.033-2.451 v.u. (1.1-40.9% per unit of charge) with a weighted mean of 0.174 v.u. (7.34% per unit of charge). The set of best published parameters has been determined for 128 ions and used as a benchmark for the determination of new bond-valence parameters in this paper. Two common methods for the derivation of bond-valence parameters have been evaluated: (1) fixing B and solving for R(o); (2) the graphical method. On a subset of 90 ions…

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Topics & keywords

Topics
Keywords
  • Valence (chemistry)
  • Formal charge
  • Ion
  • Bond length
  • Chemistry
  • Coordination number
  • Valence bond theory
  • Mathematics
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