Computation of bond valence parameters - results
Based upon the structure data stored in the ICSD database ([FIZ]), bond valence parameters r0 and b have been computed
for a large number of cation-anion pairs.
The values presented here have been obtained by applying the simulated annealing algorithm to sets
of coordination polyhedra which have been found by using the linear gap method. Only structure data have been
taken into account which have been determined under ambient conditions and with sufficient preciseness (R < 0.15).
Furthermore, a set of at least 3 polyhedra from compounds with distinct formula has been required
for each pair of ions. Equivalent polyhedra are represented by a single species.
In case the ICSD database contains multiple occurrences of structure data for the same compound that one with
polyhedra having the highest symmetry has been chosen.
If existent you find in the table the values of [IUC16] and [GH15] for all pairs which occur in our result together
with the percentage they differ from our values. Values for pairs in [IUC16] with oxidation number not specified
('9' instead of an oxidation number) are considered as not existent for the comparison. In our list some pairs are missing which are
contained in the other lists. The reason can be the strictness of the filtering condition, especially the determination
of coordination polyhedra, or the missing of appropriate structure data in the ICSD.
Most of the b-values in our table are close to 0.37. This is the result of choosing the start values for the simulated
annealing algorithm in an interval enclosing 0.37 in order to get values which are good to compare to those in the other lists.
It does not mean that global minima have been sacrificed for that purpose.
References
[B02] Brown, I.D.: The Chemical Bond in Inorganic Chemistry: The Bond Valence Model, IUCr monographs on crystallography,
Oxford University Press, 2002
[BA85] Brown, I.D., Altermatt, D.: Bond valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure
Database, Acta Cryst. B 41, pp 244-247, 1985
[BOK91] Brese, N.E., O'Keffee, M.: Bond-valence parameters for solids, Acta Cryst. B47(2), pp 192-197, 1991
[FIZ] Fachinformationszentrum Karlsruhe: ICSD, https://icsd.fiz-karlsruhe.de, 2016
[IUC16] http://www.iucr.org/resources/data/datasets/bond-valence-parameters/, 2016
[GH15] Gagne, O.C., Hawthorne F.C.: Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen,
Acta Cryst. B 71(5), pp 562-578, 2015