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Figure 9
The pressure dependence of the shear and angular distortion in (a) JT-distorted NiO6 octahedra in NaNiO2 and (b) JT-undistorted FeO6 octahedra in Fe2O3. Shear distortion is represented with the Q4, Q5 and Q6 modes for the octahedra, and angular distortion is represented by bond-angle variance. Dashed lines indicate a fitted straight line to the data, whereas solid lines are plotted from point to point. η is the angular shear fraction defined in equation (22[link]). Note that for the NiO6 octahedra, Q5 = Q6, whereas for FeO6 octahedra, Q4 = Q6 = −Q5. For Fe2O3, the average position of the O ligands was taken as the centre of the octahedron.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 57| Part 1| February 2024| Pages 20-33
https://doi.org/10.1107/S1600576723009925
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