Dear Othman, You may try also program TOPOS (http://topospro.com/).
Radovan Cerny Laboratoire de Cristallographie, DQMP Université de Genève 24, quai Ernest-Ansermet CH-1211 Geneva 4, Switzerland Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08 mailto : radovan.ce...@unige.ch URL : http://www.unige.ch/sciences/crystal/cerny/rcerny.htm -----Message d'origine----- De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de GREGORKIEWITZ MICHAEL Envoyé : vendredi 19 juin 2015 08:48 À : Othman Al Bahri Cc : rietveld_l@ill.fr; rietveld_l-requ...@ill.fr; jordi.r...@icmab.es Objet : Re: Unit cell accessible volume dear Othman, you might try a program called "buits" which allows, if I remember well, to define the radius of a "probe" used to fill up empty space with an irregular surface. The reference is Jordi Rius. J Appl Cryst (1991) 24, 187-189. We used this program to determine void volumes in ionic conductors. For a copy please contact the author jordi.rius (at) icmab.es best Miguel --- michele gregorkiewitz Dip Scienze Fisiche, della Terra e dell'Ambiente Università di Siena via Laterina 8, I-53100 Siena gre...@unisi.it, +39'0577'233810 Il 2015-06-10 18:40 Othman Al Bahri ha scritto: > Dear all, > > I am trying to calculate the void volume in a unit cell. I can > estimate the overall void volume manually by subtracting the occupied > space volume from the total unit cell volume using VESTA. I am, > however, interested in finding out whether inserting certain molecules > in the voids (without distorting the structure) is geometrically > possible. Is there a way to do this given the complexity of some > structures/superstructures and the large number of ways a molecule can > intercalate into a structure ? > > Kind Regards, > > Othman Al Bahri > > UNSW - Sydney
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