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Figure 2
The six Van Vleck modes exhibited for an octahedron, with sites labelled using the notation in the Theory[link] section. For the octahedra exhibiting Q1, Q2 and Q3 distortions, there is no angular distortion; for the octahedra exhibiting Q4, Q5 and Q6 distortions, there is no bond-length distortion. For the octahedral shear (Q4, Q5 and Q6) modes, axes are drawn to show where the bond directions would be if undistorted. An octahedron can exhibit several, or all, of these distortions simultaneously.

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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