Structures with multiple crystallographic sites
19 Apr
2007
19 Apr
'07
10:54 p.m.
Hello, everyone! I am trying to fit various metallic Co spectra (nanoparticles) and one of the structural models, the epsilon-Co phase, has two unique crystallographic sites for Co. How does one tackle fitting a dataset with multiple crystallographic sites? Thanks! Vadim.
19 Apr
19 Apr
11:03 p.m.
On 4/19/07, Vadim G Palshin
Hello, everyone! I am trying to fit various metallic Co spectra (nanoparticles) and one of the structural models, the epsilon-Co phase, has two unique crystallographic sites for Co. How does one tackle fitting a dataset with multiple crystallographic sites? Thanks!
Do a Feff calculation with each unique Co site as the absorbing atom, then use paths from each calculation, weighted by the fractional site occupancy. Cheers, --Matt
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Matt Newville -
Vadim G Palshin