let me know if you think this is not working correctly. Phillip Barak wrote:
>----- Original Message ----- >From: Alan Hewat <[EMAIL PROTECTED]> > > >>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 >>thatthis is because Mn+++ is not listed in radii.xls so I suppose >>that jmol >>defaults to van de Waals (or neutral atoms?). >> >> > >Alan, the code for Mn+++ is in JmolConstants.java, as Angel says: > > 919 (25 << 4) + (2 + 4), // 25,2,0.8,"Mn" > 920 (25 << 4) + (3 + 4), // 25,3,0.66,"Mn" > 921 (25 << 4) + (4 + 4), // 25,4,0.6,"Mn" > 922 (25 << 4) + (7 + 4), // 25,7,0.46,"Mn" > > > >>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. >> >> > >I'm looking at a file, crystal_ionic-radii.xls, that was distributed >with the src code, at least in previous versions of Jmol, and it has >multiple oxidation states for ions...that was the purpose of adding >ionic radii, of course, to improve autobonding of inorganic substances >and to make spacefill ionic possible. > > > >>In fact it would be possible to calculate the Brown-Shannon valence >>sumfrom the interatomic distances and adjust the ionic radius >>appropriatelyfor 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. >> >> > >We too left the calculation of the coordination number--and the use of >the Shannon radii--until a later date :-) > >--Phillip Barak > > > > > >------------------------------------------------------------------------- >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 > > ------------------------------------------------------------------------- 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
