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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

Bond Valence Calculation Software within other crystallographic software

ANSTO GUI LHPM-Rietica for Win32 Rietveld and Related Software - Brett Hunter

Fullprof Rietveld - Juan Rodriguez-Carvajal and WinPlotr Interface - T. Roisnel

Fullprof 2000 download - CNRS, France (Fullprof 2k for Windows comes with a version of Winplotr, etc)

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.


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

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