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Figure 5
Probability density distributions of the (a) in-plane TiO6 rotation angle (ϕ) and (b) polar angle (θ) at 26 K (dots). A total of 3456 O2—Ti—Ti configurations are considered. The blue dashed and green dash-dot curves represent single Gaussian components; the red solid curves denote the bimodal Gaussian fitting results. (c) Temperature dependence of the central peak values: μϕ (red circles) and 90 − μθ (blue squares). Neutron diffraction data from Hui et al. (2005BB17) (gray triangles) are also presented. The inset in (c) illustrates the schematic of the relative polar coordinates (θ and ϕ).

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 32| Part 4| July 2025| Pages 1010-1016
https://doi.org/10.1107/S1600577525004515
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