Symmetry axes

[RubenVanderBorght]

Fe-I: 3 times fourfold symmetry. Hence, the EFG is zero for this atom.
Fe-IIa: 3 times twofold symmetry. Eta will be nonzero and there is no axial symmetry in the EFG.
Fe-IIb: 1 time fourfold symmetry, and 2 times twofold. The PAS has a z-axis parallel to the 4 fourfold symmetry axis, pointing in the direction of the central N atom. There will be axial symmetry for the EFG around this axis.

[RubenVanderBorght]

After having watched the next video, it turns out that both Fe-II’s are equivalent without magnetic interactions taken into consideration. Hence, all Fe-II sites will have 1 time fourfold and 2 times twofold symmetry.

[Author]

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