That makes a huge difference ! Thanks Bob. I have now installed 10.9.67 on http://icsd.ill.fr/ and As-3 is now much bigger than As+3 as required. Alan. BTW 10.9.67 can be downloaded from http://sourceforge.net/projects/jmol/
Bob Hanson said: > Jmol now reads formal charge from CIF files using this field. Fractional > numbers are rounded toward 0. > > Alan Hewat wrote: > >> Firstly, I was wrong :-) in thinking that Jmol does not have access to >> different ionic radii for different valence states (thanks Angel and >> Phillip). Bob's table radii.xls does indeed contain the various >> valence states. But does Jmol actually use the valence states >> specified in CIF files ? eg: >> >>_atom_type_oxidation_number >>As3- -3. >>Na1+ 1. >> >> >> >> For example, as Angel's table shows: >> http://biomodel.uah.es/jmol/radii/jmol_radii.en.html >> there should be a big difference between As-3 >> http://icsd.ill.fr/icsd/index.php?action=Search&elements=as-3 >> <http://icsd.ill.fr/icsd/index.php?action=Search&elements=as-3> >> as in Na3As, and As+3 as in CsAs4F13 >> http://icsd.ill.fr/icsd/index.php?action=Search&elements=as%2B3 >> <http://icsd.ill.fr/icsd/index.php?action=Search&elements=as%2B3>I >> have taken those examples because there can be no doubt about the >> valence state of As, it is clearly marked in the CIF files, and these >> files are freely available from the demo WWW version of ICSD. >> >> For CIF files, Jmol draws As-3 with much the same radius as As+3. I >> suspect it is using the uncharged atom radius, so As-3 and As+3 are >> drawn the same size, intermediate between Na+1 and Cs+1 >> >> Alan. >> BTW, David Brown tells me that the best values for ionic radii are >> still those of Shannon and Prewitt 1969, Acta Cryst. B25, 925-946 (for >> oxides) and Shannon 1976 Acta Cryst. A32, 751-767 (for halides), so I >> guess the values in Jmol are fine (I haven't checked). _____________________________________________________________ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
