Derive Primitive Vectors in Complex Crystal Structure

  • Thread starter ralden
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  • #1
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Hi Guys, please help me. how can i derive the primitive vector of copper oxide (I)? basically this is cuprous oxide having a cubic crystal structure but since it has oxygen in it the directions and magnitude of primitive vector are far different compare to basic cubic structure. also please help me to figure out the primitive vector of Titanium oxide (anatase), and Zinc oxide. thanks :)
 

Answers and Replies

  • #2
898
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I don't understand the problem.

You look up the space group. The first letter of the Schoenfliess name tells you the relation between the conventional and primitive unit cell:

P: the same
I: Body centered
F: Face centered (cubic)
...

Then you can derive the unit cell vectors using the lattice parameters and angles, see, e.g. Busing and Levy, Acta Cryst. vol 22, pp 457 (1967).

http://scripts.iucr.org/cgi-bin/paper?a05492
 

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