Dear All,
how to take h,k,l for arbitrary direction for defining x and z
axis in distorted structure as given in my previous mail. If anybody has
experience in doing calculation such distorted structure, please let me
know.
Regards
Wasim
On Wed, Apr 8, 2020 at 9:48 PM Wasim Raja Mondal <wasimr.mon...@gmail.com>
wrote:
> Dear All,
> Anybody have defined x and z axis such that d orbital come
> close to oxygen lob. How can I do that after observing polyhedral data. For
> example, I am giving an example of V atom surrounded by oxygen
> polyhedral....
>
> Bond: l(V3-O4) = 2.11146(0) Å
>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z
>
> 8 O4 O 0.55347 0.75000 1.05347 ( 0, 0, 1)+ x, y, z
>
>
>
>
> Bond: l(V3-O1) = 2.11146(0) Å
>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z
>
> 5 O1 O -0.05347 0.75000 0.75000 (-1, 0, 0)+ x, y, z
>
>
>
> Bond: l(V3-O2) = 2.01618(0) Å
>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z
>
> 6 O2 O 0.44653 0.25000 0.94653 ( 0, 0, 0)+ x, y, z
>
>
> Bond: l(V3-O5) = 2.01617(0) Å
>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z
>
> 9 O5 O 0.05347 0.25000 1.25000 ( 0, 0, 1)+ x, y, z
>
>
>
> Bond: l(V3-O6) = 2.11146(0) Å
>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z
>
> 10 O6 O 0.25000 0.75000 0.44653 ( 0, 0, 0)+ x, y, z
>
>
>
> Thanks
>
> Wasim
>
>
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