Just to provide some history on this matter, some long time back at my suggestion Miguel added a simple table of ionic radii for autobonding when oxidation states were specified in the file and for 'spacefill ionic', knowing that we could be using values from Shannon and Prewitt (1969) or Whittaker and Munter (1970) if we had specified the coordination number as well.
--Phillip Barak ----- Original Message ----- From: Alan Hewat <[EMAIL PROTECTED]> Date: Monday, September 25, 2006 9:13 am Subject: [Jmol-users] Jmol's use of ionic radii To: jmol-users@lists.sourceforge.net > I found Bob's table radii.xls and notice that if you ask for > "spacefill ionic" jmol tries to use the ionic radius for the > valence state listed in the CIF file. If it doesn't find that > valence state in the table, it apparently uses the van der Waals > radius. Since radii.xls only contains one valence state for each > atom, jmol will sometimes fail to find the appropriate ionic radius > and use instead a mixture of ionic and very different van der Waals > radii. > 1) Can we eventually use our own table of radii ? > 2) If jmol doesn't find the right valence state in the table, > perhaps it should use the radius for a neighbouring valence state > rather than the van der Waals radius ? > 3) I will try to suggest a more complete table of empirical ionic > radii with the help of I.David Brown. > > Alan. > _____________________________________________________________ > Dr Alan Hewat, ILL Grenoble, FRANCE<[EMAIL PROTECTED]>fax+33.476.20.76.48 > +33.476.20.72.13 (.26 Mme Guillermet) > http://www.ill.fr/dif/people/hewat/_____________________________________________________________ > > > -------------------------------------------------------------------- > ----- > Take Surveys. Earn Cash. Influence the Future of IT > Join SourceForge.net's Techsay panel and you'll get the chance to > share your > opinions on IT & business topics through brief surveys -- and earn > cashhttp://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV > _______________________________________________ > Jmol-users mailing list > Jmol-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-users > ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
