Geometry of the 4T2g excited state in Cs2SiF6: Mn4+

The aim of this paper is to calculate the equilibrium displacements of the 4T2. potential surface minimum from the ground state along the a(1g) and e(g) Jahn-Teller active modes for the octahedral [MnF6](2-) cluster obtained by doping Mn4+ ions in Cs2SiF6 host crystal. The equilibrium displacements in normal and Cartesian coordinates were estimated from force constants of [MnF6](2-) cluster and Huang-Rhys factors associated with the Jahn-Teller stabilization energy. A net equatorial expansion and an axial stretching of the geometry of the [MnF6](2-) cluster in first T-4(2g) excited state, as combined effect of the a(1g) and e(g) displacements, were demonstrated.