Abstract
We present a study on the Jahn—Teller (JT) distortions of the TiO6, NiO6 and MnO6 complexes in NaTiO2, NaNiO2 and NaMnO2 triangular compounds with a C2/m structure. The JT vibronic normal modes are found to be Q3, Q′4 and Q6 by the group symmetry on the C2/m structure. The magnitude of the normal coordinates (Q3, Q′4, Q6) and the structural parameters of distorted octahedra MO6 (M=Ti, Ni, Mn) are obtained and in good agreement with experimental data. The energy level splitting of 3d orbitals and the highest occupied molecular orbital (HOMO) character in the MO6 complex are also calculated in accordance with the JT distortions. These results provide a first insight into the groundstate and magnetic properties of distorted triangular compounds AMO2.
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