Dear users,
I have a question regarding the anatase TiO2 structure, space group 141 (* I41/amd*). There are two ways of representing this structure, using the group Wyckoff positions for "origin choice 1" or using them for the "origin choice 2". 1- I was wondering which of these origin is being used in QE? As I have read though it, in "origin choice 1", Ti atoms are occupying *"4a" * sites and O atoms occupying *"8e"* sites, while in "origin choice 2", Ti atoms are in *"4b" *sites and the O atoms in *"8e" *sites. 2- Would you please tell me whether the occupying sites are true or not? Thanks in advance. Mohaddeseh --------------------------------------------------------- Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir --------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120206/f1d16824/attachment.htm
