Angel Herraez said: > My recollection (may be wrong) was that atomic radius is used, not > vdW, if the ionic state is not found. I haven't checked it, though. > Take a look at > http://biomodel.uah.es/jmol/radii/jmol_radii.en.html
Angel, that is a beautiful illustration in 10.00.36. In particular it shows Mn+++ smaller than O-- and N--- But when I draw Hollandite (NH4)Mn8O16 with ionic radii in 10.9.65 http://icsd.ill.fr/icsd/cifdraw.php?&id[]=38457 the Mn+++ are more than twice the size of the other ions. I assume that this is because Mn+++ is not listed in radii.xls so I suppose that jmol defaults to van de Waals (or neutral atoms?). Phillip, if you used Shannon's ionic radii that should be fine, but in the table radii.xls I only saw one valence state listed for each ion. In fact it would be possible to calculate the Brown-Shannon valence sum from the interatomic distances and adjust the ionic radius appropriately for each ion for a given structure, but maybe this can be left to jmol 12.00 :-) Jmol 11.00 is pretty complete as it is. 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 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
