[Ifeffit] Bond length to ATOM conversion

[Wayne W Lukens Jr]

>From "Structure Reports" for the paper you cite.

Ln in (1/3, 2/3, 1/4)
O in (0.39, 0.31, 1/4)
H in (0.28, 0.14, 1/4)

You can plug these into atoms.

Sincerely,

Wayne
On Thu, Jul 14, 2011 at 7:10 PM, <Nicholas.Tse at csiro.au> wrote:

> G’day Listed Members,****
>
> ** **
>
> Does anyone know how to convert bond length and bond angles into Cartesian
> coordinates to input into ATOM in Artemis. The space group is number 176 a
> P63/m (ie hexagonal dipyramidal) with a a=b=6.3 A, c=3.6 A.****
>
> ** **
>
> ** **
>
> Apical****
>
> Equatorial****
>
> ** **
>
> ** **
>
> ** **
>
> ** **
>
> ** **
>
> ** **
>
> ** **
>
> M-O2****
>
> M-O1****
>
> O1-O2****
>
> O1-O2****
>
> O2-O2****
>
> O1-M-O2****
>
> O1-M-O2****
>
> O2-M-O2****
>
> Gd(OH)3****
>
> 2.462(3)****
>
> 2.465(4)****
>
> 2.910(6)****
>
> 2.761(7)****
>
> 2.879(8)****
>
> 72.4(1)****
>
> 68.18(6)****
>
> 71.6(1)****
>
> * G. W. Beall and W. O. Milligan, *J. Inorg. Nucl. Chem.*, 1977, vol 39,
> 65-70****
>
> ** **
>
> I am currently trying to set up a FEFF file for Gd(OH)3 ****
>
> ** **
>
> Sincerely yours,****
>
> ** **
>
> Nicholas****
>
> ** **
>
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