Additions/Corrections/Changes Welcome
Bond Valence Tables - I.David Brown
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aixCCAD - Richard Dronskowski
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softBV - Stefan Adams
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Bond Valence Wizard - Ivan P. Orlov and Konstantin Popov
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Valence for DOS - I.David Brown
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Valist for Windows - Andrew Wills
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ANSTO GUI LHPM-Rietica for Win32 Rietveld and Related Software - Brett Hunter
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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)
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ICSD Web based search - Alan Hewat
Date: Mon, 13 Aug 2001 12:09:39 +0200 To: [email protected] 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) <[email protected]> http://www.ill.fr/dif/AlanHewat.htm |