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The single crystals of a new compound Pb2Ba3(BO3)3Br has been grown by the spontaneous crystallization method.It crystallizes in the noncentrosymmetric orthorhombic space group C2221 with isolated BO3 triangles and distorted PbO polyhedra.UV-Vis-NIR diffused reflectance spectroscopy measurements indicate that the absorption edge is at 326 nm.Second-harmonic generation(SHG)measurements using 1064 nm radiation show that Pb2Ba3(BO3)3Br exhibits about 3.1 × that of KH2PO4(KDP)and is type I phase-matchable.First-principles electronic structure calculations show that the isolated BO3 groups and PbO4 polyhedra play an important role to the total SHG response.