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