Alan Hewat wrote Sept 2006: > Can we eventually use our own table of radii ? >... > 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)
Bob and others tidied up Jmol's ionic radii since I wrote that, and the radii for different ionic states are included as tables in the Jmol source code. I understand these values are taken from the CRC Handbook of Chemistry and Physics (1996-97) with some mods to make them work for organic compounds. But I would still like to be able to input my own table of ionic radii :-) The reason is that to my mind ionic radii have been determined by Brown-Shannon-Prewitt from bond lengths and strengths in simple inorganic compounds, and are really only valid for that class of material. For the Inorganic Crystal Structure Database (ICSD) we would prefer therefore to use ionic radii based only on simple inorganic materials. It would be great if we could load our own table of radii when Jmol is launched. Bob? :-) Alan (now retired and working on other things as well) ______________________________________________ Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE <[email protected]> +33.476.98.41.68 http://www.NeutronOptics.com/hewat ______________________________________________ ------------------------------------------------------------------------------ The Planet: dedicated and managed hosting, cloud storage, colocation Stay online with enterprise data centers and the best network in the business Choose flexible plans and management services without long-term contracts Personal 24x7 support from experience hosting pros just a phone call away. http://p.sf.net/sfu/theplanet-com _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
