I found that the structure for TiFeSi is given differently in ICSD and Pearson crystal database as follows:
The Wykoff positions are given in the Pearson database (data set no 1822291)
Ti1 Ti 4 b 0.25 0.2207 0.0206
Ti2 Ti 4 b 0.25 0.4979 0.1677
Ti3 Ti 4 b 0.25 0.7996 0.0463
Fe1 Fe 8 c 0.5295 0.1236 0.3699
Fe2 Fe 4 a 0 0 0.0
Si1 Si 8 c 0.506 0.3325 0.2452
Si2 Si 4 b 0.25 0.0253 0.2554
The Wykoff positions are given in the ICSD database (database code 41157)
Ti1 Ti0+ 4 b 0.25 0.2004(7) 0.2964(14)
Ti2 Ti0+ 4 b 0.25 0.7793(6) 0.2707(14)
Ti3 Ti0+ 4 b 0.25 0.9979(6) 0.9178(15)
Fe1 Fe0+ 8 c 0.0295(7) 0.3764(4) 0.12
Fe2 Fe0+ 4 a 0 0 0.2501(12)
Si1 Si0+ 8 c 0.0060(13) 0.1675(9) 0.9953(18)
Si2 Si0+ 4 b 0.25 0.9747(11) 0.5055(23)
Although the lattice parameter for both of the database is almost the same.
Which one should I take for ab initio calculations or XRD Rietveld refinement?
Hallo, Nilabja!
The structures in both databases are equivalent. They differ in the unit cell origin only (as the origin of the unit cell is arbitrary).
Best wishes
mb
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