[Wien] wien2k

[Peter Blaha]

The symbol I2/m refers to spacegroup C2/m (no 12) and is an old 
(non-recommended) "setting". 

One could either transform your input to the conventional C2/M setting
(I think there exists various programs, but I don't recall them
specifically), but since this spacegroup is a 
"C-centered monoclinic" spacegroup and there is still the "famous"
"C-centered monoclinic bug" present in WIEN2k (see limitations and bugs at
www.wien2k.at), I recommend to transform
this into a P (primitive) monoclinic cell (unfortunately with twice as many 
atoms)

In structgen use:

P lattice

Ba1   at   x,0,z and -x,0,-z
Ba2   at   add to the above coordinates + (0.5,0.5,0.5)
Bi1        0,0,0
Bi2        .5,.5,.5
O1    at   x,0,z and -x,0,-z
O3    at   add to the above coordinates + (0.5,0.5,0.5)
O2    at   x,y,z   -x,y,-z  -x,-y,-z and x,-y,-z
O4    at   add to the above coordinates + (0.5,0.5,0.5) 
 
Regards

> WienDear all:
>      I want build the crystal structure of Ba2BiTaO6 with spacegroup I2/m (the reference is journal of the solid state chemistry 178 (2005) 207-211). But this spacegroup does't exist in wien2k program. I wander what I can do to build this structure. 
>   Lattice parameters and atomic positions are:
>      a=6.0803(3)Å      ?=90.286
>      b=6.0280(3)Å
>      c=8.5563(4)Å
>      Atom    site            x                    y                  z
>      Ba       4i             0.5036               0                  0.2493
> 	 Bi       2a             0                    0                  0
>      Ta       2d             0                    0                  0.5
>    O1       4i             0.0590               0                  0.2685
>      O2       8j             0.2719              0.2665              -0.0329
>      
> 
> 
>            Thanks!
> 
> 
> 
>  				
> 
>         haoxianfeng
>         xfhao at ciac.jl.cn
>           2005-09-13
> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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