Table 1 Calculated energy levels for various structures

From: Dynamic Jahn-Teller effect in the strong spin-orbit coupling regime

(meV)

\(Fm\overline{3}m\) @ 40 K

isotropic contraction (− 1%)

global minimum

EXP

I4/mmm

ΔJT

0

0

78

88

1

ΔSO

560

561

606

528

584

ΔO

5490

5573

5577

5962

4608

4861

5512

5523

  1. JT-distorted octahedra are characterized by a non-zero value of ΔJT and two values for ΔO. Columns refer to (from left to right): experimentally obtained ion positions at 40 K; ion positions after a 1% isotropic contraction of ReO6 octahedron; ion positions at the global minima, which includes the amplitude of the Q3 mode of  − 1.5%; (bold) experimental values obtained from Fig. 2; a fictitious tetragonal structure with 0.15% elongation.
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