We present a study on the Jahn–Teller(JT)distortions of the TiO_(6),NiO_(6)and MnO_(6)complexes in NaTiO_(2),NaNiO_(2)and NaMnO_(2)triangular compounds with a C_(2)/m structure.The JT vibronic normal modes are found ...We present a study on the Jahn–Teller(JT)distortions of the TiO_(6),NiO_(6)and MnO_(6)complexes in NaTiO_(2),NaNiO_(2)and NaMnO_(2)triangular compounds with a C_(2)/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 MO_(6)(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 MO_(6)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 AMO_(2).展开更多
基金by the National Natural Science Foundation of China under Grant No 10874186the Knowledge Innovation Project of the Chinese Academy of Sciences.
文摘We present a study on the Jahn–Teller(JT)distortions of the TiO_(6),NiO_(6)and MnO_(6)complexes in NaTiO_(2),NaNiO_(2)and NaMnO_(2)triangular compounds with a C_(2)/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 MO_(6)(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 MO_(6)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 AMO_(2).
