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 K ₇ PbLu ₂ B ₁₅ O ₃₀ was prepared by the spontaneous crystallization method. K ₇ PbLu ₂ B ₁₅ O ₃₀ is crystallized in the chiral trigonal space group R 32 with cell parameters a = b = 13.0893(3) Å, c = 15.2379(6) Å, α = β = 90°, γ = 120°, and Z = 3. The basic structure of the crystal can be seen as composed of B ₅ O ₁₀ groups and LuO ₆ polyhedra sharing oxygen atoms, while K ⁺ and Pb ²⁺ fill the space to balance the charge. The UV transmission cut-off edge of K ₇ PbLu ₂ B ₁₅ O ₃₀ 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.