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On the optimization of bond-valence parameters: artifacts conceal chemical effects.

Authors
  • Wang, Xiqu1
  • Liebau, Friedrich
  • 1 Department of Chemistry, University of Houston, Houston, TX 77204, USA. [email protected]
Type
Published Article
Journal
Acta Crystallographica Section B Structural Science
Publisher
International Union of Crystallography
Publication Date
Feb 01, 2009
Volume
65
Issue
Pt 1
Pages
96–98
Identifiers
DOI: 10.1107/S010876810804086X
PMID: 19155563
Source
Medline
License
Unknown

Abstract

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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