[Ifeffit] Bond length to ATOM conversion

Nicholas.Tse at csiro.au Nicholas.Tse at csiro.au
Thu Jul 14 21:10:16 CDT 2011


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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