Collaborative Computational Project Number 14
(CCP14)

For Single Crystal and Powder Diffraction
(Freely Available Crystallographic Software for Students and Academia)

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Methods, Problems and Solutions

Available software and resources for performing Bond Valence Calculations

The CCP14 Homepage is at http://www.ccp14.ac.uk

Additions/Corrections/Changes Welcome

Bond Valence Tables for use in custom software

Bond Valence Tables - I.David Brown

Freestanding Bond Valence Calculation Software

aixCCAD - Richard Dronskowski

softBV - Stefan Adams

Bond Valence Wizard - Ivan P. Orlov and Konstantin Popov
Valence for DOS - I.David Brown
Valist for Windows - Andrew Wills
  • Contact: a.s.wills@ucl.ac.uk
  • Web Site http://www.chem.ucl.ac.uk/people/wills/index.html
  • VaList is a tool for Bond Valence Calculation and Listing. Running Windows it performs the calculations using bond information generated by FullProf (*.out), GSAS (Disang), the ICSD (*.cgi) and in CIF form. Notable features include the ability to refine the occupancies and oxidation states of mixed sites.
  • To download follow the web link up above.

Bond Valence Calculation Software within other crystallographic software

ANSTO GUI LHPM-Rietica for Win32 Rietveld and Related Software - Brett Hunter
Fullprof Suite for Rietveld Analysis, Powder Indexing, Visualisation and much more - Juan Rodriguez-Carvajal, WinPlotr Interface - Thierry Roisnel, GFourier - Javier Gonzalez-Platas
  • Contact: Fullprof Team
  • The FullProf Suite (for Windows and Linux) is formed by a set of crystallographic programs (FullProf, WinPLOTR, EdPCR, GFourier, etc...) mainly developed for Rietveld analysis (structure profile refinement) of neutron (constant wavelength, time of flight, nuclear and magnetic scattering) or X-ray powder diffraction data collected at constant or variable step in scattering angle 2theta.

  • The original website is here at www.ill.fr/dif/Soft/fp/index.html
  • Mirrored here at CCP14 Fullprof Suite

    This includes all associated programs and tutorials with the Fullprof Suite

ICSD Web based search - Alan Hewat 

Date: Mon, 13 Aug 2001 12:09:39 +0200
To: rietveld_l@ill.fr
Subject: Re: RIET: Bond Valence Software and tables

At 11:23 11/08/2001, Lachlan Cranswick wrote:
>A list of canned programs for doing bond-valence calculations follows.
>(Any additions/corrections appreciated):

ICSD-for-WWW http://barns.ill.fr/dif/icsd/ also calculates bond valence
sums when you ask for the structure to be drawn. See:
http://barns.ill.fr/dif/icsd/icsd_bonds.html#Bonds In fact the calculation
is trivial if you have a list of all the bond lengths and the table of
empirical parameters for the various ion-pairs.

Be a little careful in interpreting the bond valence sums, as David Brown
himself points out in: J.Solid State Chem. 82, 122. "Valence sum rule
calculations for YBa2Cu3O7." This paper may be a little too pessimistic :-)
but it is true that ions in general must occupy positions that may not be
the ideal size. Be particularly careful with calculations at higher
temperatures. Incidentally, these bond valence ideas were originally by
Pauling and Zachariasen.

Alan.

Dr Alan W. Hewat, Diffraction Group Leader.
Institut Laue-Langevin, BP 156X Grenoble FRANCE 38042
fax (33)4.76.20.76.48 tel (33) 4.76.20.72.13 (or .26)
<hewat@ill.fr>  http://www.ill.fr/dif/AlanHewat.htm

If you have any queries or comments, please feel free to contact the CCP14