>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@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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