Table 4 Estimated octahedral distortion from ionic radius29 for d2 and d3 configurations in WTe2 with Td structure, in comparison with the experimental parameter

From: ‘Interaction annealing’ to determine effective quantized valence and orbital structure: an illustration with ferro-orbital order in WTe2

 

Td structure experiment27

d2 configuration

d3 configuration

Δ (Å)

0.306

0.319

0.073

Σ (∘)

145.200

162.963

204.611

  1. Distortion is evaluated by the shortest W-Te bond length, \(\Delta =\mathop{\sum }\nolimits_{i = 1}^{6}\left\vert {d}_{i}-{d}_{{\rm{mean}}}\right\vert\), and distortion parameters, \(\Sigma =\mathop{\sum }\nolimits_{i = 1}^{12}\left\vert 90-{\phi }_{i}\right\vert\), where ϕi denotes the intersection angle \({B}_{{i}_{1}}-A-{B}_{{i}_{2}}\) of octahedron AB6
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