Indexing beta-BaAlF5

Is it easy to index from
medium resolution neutron data ?
 

ILL D2B instrument in low resolution mode
(wavelength 1.5945 A),

U, V ,W are respectively 0.071, -0.166, 0.190,
corresponding to FWHMs :


 2-theta    FWHM
 10         0.42
 30         0.39
 50         0.36
 70         0.33
 90         0.31
110         0.31
130         0.40
150         0.74
Nothing from ITO and TREOR90
 

DICVOL91 produced the expected cell
with very low figures of merit.

 

Applying the Le Bail method was encouraging, however there are 1387 reflections up to 147° 2-theta !


 
 

What confidence can we have in such a structure factors extraction when the FWHMs are so large ?

The next step will give a response.