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