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