Abstract
Transition metal ions with d0 electronic states (Ti4+ , Zr4+ , Nb5+ and Ta5+ ) are widely investigated as functional materials. This work first illustrates that Sc3+ ion, long-time ignored, displays a second-order Jahn-Teller (SOJT) effect similar to asymmetric oxide-coordinated transition metal ions, thus providing a new ground to seek for asymmetric functional materials with enhanced performances. In Ba3 Sc2 (BO3 )4 , BO3 groups are parallelly arranged, satisfying the ideal arrangement to produce large birefringence. Importantly, distorted octahedral ScO6 with Sc3+ ion in its d0 electronic state enlarges birefringence unexpectedly up to 0.149 @ 550 nm, which is larger than previously reported borates containing solely BO3 , even to B3 O6 units. Subsequently, the SOJT influence of distorted ScO6 octahedra on birefringence is verified by a comparison between experimental data and theoretical calculations. In addition, Ba3 Sc2 (BO3 )4 also displays a high transmittance in the range of 230 nm-3.5 μm with a UV cut-off wavelength at 198 nm and a large laser induced damage threshold (2.7 GW/cm2 ), comparable to α-BaB2 O4 . Above characteristics imply that the title compound may be a promising birefringent material.
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