Synthesis and characterization of a new rare earth borate nonlinear optical crystal K 7 PbLu 2 B 15 O 30 .

A new complex rare earth borate KPbLuBO was prepared by the spontaneous crystallization method. KPbLuBO is crystallized in the chiral trigonal space group 32 with cell parameters = = 13.0893(3) Å, = 15.2379(6) Å, = = 90°, = 120°, and = 3. The basic structure of the crystal can be seen as composed of BO groups and LuO polyhedra sharing oxygen atoms, while K and Pb fill the space to balance the charge. The UV transmission cut-off edge of KPbLuBO was less than 300 nm, and the powder SHG response was roughly 1.1 times that of KDP. Furthermore, a first-principles analysis was performed to see more about the relationship between the crystal structure and optical characteristics.