Bond length to ATOM conversion
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
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,
G’day Listed Members,****
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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.****
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Apical****
Equatorial****
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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****
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I am currently trying to set up a FEFF file for Gd(OH)3 ****
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Sincerely yours,****
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Nicholas****
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participants (2)
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Nicholas.Tse＠csiro.au -
Wayne W Lukens Jr