Computational analysis reveals that bond-valence sums reflect non-integer structural valence in stereoactive cation compounds, indicating that standard parameter optimization introduces artifacts.
We recently proposed that calculated bond-valence sums, BVS, represent a non-integer structural valence, 'structV', rather than the integer-value stoichiometric valence, stoichV. Therefore, the usual attempts to 'optimize' bond-valence parameters r0 and b by adjusting them to stoichV are based on the false assumption that numerical values of structV and stoichV are always equal. Bond-valence calculations for several compounds with stereoactive cations SnII, SbIIIand BiIII reveal the balanced distribution of the bonding power structV between atoms of each structure.
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Wang et al. (2009) studied this question.
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