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- Title
Electronic structure effects in the vectorial bond-valence model.
- Authors
BICKMORE, BARRY R.; WANDER, MATTHEW F. C.; EDWARDS, JOEL; MAURER, JOSH; SHEPHERD, KENDRICK; MEYER, ERIC; JOHANSEN, W. JOEL; FRANK, ROSE A.; ANDROS, CHARLES; DAVIS, MATTHEW
- Abstract
The vectorial bond-valence model (VBVM) describes the spatial distribution of bonds to each atom in a system in terms of the vector sum of the incident bond valences. It has been applied in the past to cations not subject to electronic structure effects (e.g., lone-pair or Jahn-Teller effects) in which case the expectation is that the vector sum will be approximately zero. Here we analyze 178 simple-oxide crystal structures and show that the vectorial bond-valence sum is a predictable function of the atomic valence (oxidation state) of each atom and the valence of the strongest bond to atoms for which second-order Jahn-Teller and lone-pair effects play a role in determining molecular geometry. Outliers are uniformly metastable or unstable under ambient conditions, suggesting that deviation from ideal vectorial bond-valence sums might be used as a proxy for some aspect of structural potential energy. These results are all strictly in harmony with the VSEPR model of molecular geometry, but may allow for more quantitative prediction.
- Subjects
ELECTRONIC structure; CRYSTAL structure; OXIDES; ELECTRONEGATIVITY; SYMMETRY (Physics)
- Publication
American Mineralogist, 2013, Vol 98, Issue 2, p340
- ISSN
0003-004X
- Publication type
Article
- DOI
10.2138/am.2013.4329