Appendix II. Programs using Bond Valences
I David Brown
The appendix lists a number of programs and other sources that can be used for calculating and
manipulating bond valences.
BOND_STR
Author: Rodriguez-Carvajal J
Physica B (1993) 192:55-69
http://www.ill.eu/sites/fullprof/
Implemented in FULLPROF, calculates bonding geometry and bond valences using .CFL or .CIF
input files.
BONDVAL (Bond Valence Wizard)
Authors: Orlov IP, Popov KA, Urusov VS
J. Struct. Chem. (1998) 39;575-579.
http://www.scientificvisual.ch/bondval/
http://orlov.ch/bondval
Bondval solves the network equations for a given bond network entered from the keyboard
KDist
Author: Knizek K
http://www.fzu.cz/~knizek/kalvados/index.html
Implemented in Kalvados, a freeware program for Windows, used with powder diffraction and
crystal structure files. It can read structures from CIF and DFT output files, and has a function
to calculate bond valence sums for the structure. The user can modify or update (by hand) what
R0 values you wish to use. It also has an option to optimize structures based on bond valence
sums.
SoftBV
Author: Adams S
http://www.softbv.net
An on-line program for calculating bond valences together with a discussion of bond valence
parameters and their dependence of atom softness.
SPuDS
Authors: Lufaso MW, Woodward PM
Acta Cryst. (2001) B57:725-738
http://www.unf.edu/~michael.lufaso/spuds/
A program for predicting the structures of perovskite related-compounds. See Chapter 4 in this
volume for details.
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VALENCE
Author: Brown ID, Hormillosa C, Healy S, Stephen T,
J.Appl.Cryst. (1996) 29:489-480
http://www.ccp14.ac.uk/ccp/web-mirrors/i_d_brown/
Calculates bond valences for bond lengths entered from the keyboard, and vice versa. It has
other features that allow bond valences sums and average bond lengths to be calculated, It can
also be used to determine bond valence parameters for a series of coordination environments
entered on the keyboard. Only available in DOS or C++ source code. A Windows interface is
needed and would be welcomed.
VALMAP
Author: Gonzales-Platas J, Gonzales-Silgo C, Ruiz-Peres C
J. Appl. Cryst. (1998) 31:826-827
J. Appl. Cryst. (1999) 32:341-344
http://www.iucr.org/resources/other-directories/software/valmap
A program for plotting maps based on the valence sum of a target atom placed at arbitrary points
in the crystal. Various functions are available for calculating the bond valences or other quantity
such as valence differences.
VaList
Author: Wills AS
http://www.ucl.ac.uk/chemisry/staff/academic_pages/andrew_wills
https://dl.dropbox.com/u/8933134/Website/Site/Bond_valence_calculations%3A_guide.html
VaList requires an input list of bond lengths in CIF, GSAS, ICSD or FULPROF formats. It
calculates bond valences and their sums around individual atoms as well as the global instability
index and occupation numbers where a site is occupied by two different atoms.
3DBVSMAPPER
Authors: Sale M, Avdeev M
J. Appl. Cryst. (2012) 45:1054-1056
A program fo automatically generating bond-valence landscapes embedded in the Accelrys
Materials Studio
BOND VALENCE PARAMETERS (see also SoftBV)
http://www.iucr.org/resources/data/datasets/bond-valence-parameters
Compiled by I.D.Brown
A compendium of some 1700 published (and some unpublished) bond valence parameter sets.
The user should consult the original papers to confirm the suitability of these parameters for their
own purposes.
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