[Pw_forum] Regarding anatase structure

mohaddeseh abbasnejad m.abbasnejad at gmail.com
Mon Feb 6 17:38:33 CET 2012

Dear users,

I have a question regarding the anatase TiO2 structure, space group 141 (*

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.
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
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Cellphone: +98 917 731 7514
E-Mail:     m.abbasnejad at gmail.com
Website:  http://physics.ut.ac.ir

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