Structure, thermal stability and properties of Li3Sc(BO3)2

Polycrystalline Li3Sc(BO3)2 was synthesized through the solid-state reaction, which is air-, water- and thermal-stable below about 929 °C. Its crystal structure was resolved and refined on the basis of powder X-ray diffraction data. The metal–borate framework is built up from ScO6 octahedra connected to each other by sharing common edges, corners and faces of BO3 units and LiO4 groups. Coordination surrounding of B–O in this structure, [BO3]3− group, was confirmed by an infrared absorption spectrum of an Li3Sc(BO3)2. According to the electronic structure calculated by first-principles calculations, an Li3Sc(BO3)2 is an insulator with a wide indirect energy band gap of about 4.4 eV. Considering the facile synthesis, large band gap, and thermal stability and excellent Tb3+-doped photoluminescence characteristics of this compound in general, it may be a good candidate as host of phosphors deposited on chip of the light-emitting diodes for white-color conversion.