[GSAS-II] A question about generating bond lengths and angles from a cif

[Bell, Anthony]

Dear all

We wish to determine some bond lengths and angles from a published crystal structure. I have access to the published coordinates BUT not all of the coordinates were deposited in the ICSD. The publication gave some interatomic distances and angles from these coordinates but not all of them. We would like to be able to calculate longer interatomic distances.

It is very easy to determine bond lengths and angles from data you have refined yourself using many of the excellent Rietveld packages like GSAS. If the structure is in the ICSD you can also easily determine bond lengths and angles.

I have generated a cif for these atomic coordinates which were not deposited in the ICSD by typing in the coordinates into the VESTA visualisation package and this has output a cif. However, I am struggling to find a software package which will take these coordinates from the cif and let me calculate multiple bond lengths and angles. Can GSAS-II do this or can anyone out there recommend another software package that could help me do this?

Thanks in advance

Dr. Tony Bell
Senior X-ray Technician
Materials and Research Engineering Institute
Sheffield Hallam University
City Campus
Howard Street
Sheffield
S1 1WB

Anthony.Bell at shu.ac.uk<mailto:Anthony.Bell at shu.ac.uk>
0114 225 3401

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