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Figure 4
Comparison of the (a) fit residual Rw, the octahedral tilt amplitudes (b) α and (c) β, (d) the total Ca displacements (δCa), and (e) the Uiso values from boxcar fits with the space-group model and the Glazer model of CaTiO3 at 200 K. The r range (or `the box') was set to 8 Å and incrementally shifted to higher r values in steps of 2 Å. The labels on the x axis correspond to the highest value in the box, rmax. The dotted lines represent the values obtained from a fit over the 1.6–50 Å range. We note that, for the space-group model, the tilt angles α and β differ depending on which octahedra were used to calculate them, and such are represented by two different lines.

IUCrJ
Volume 9| Part 5| September 2022| Pages 705-712
ISSN: 2052-2525
https://doi.org/10.1107/S2052252522007680