Non-centrosymmetric BaNaP3O9 with a short deep-ultraviolet cutoff edge

Abstract A new nonlinear optical (NLO) material, namely, BaNaP 3 O 9 was synthesized by high temperature solution method using PbO as the flux. Crystal of BaNaP 3 O 9 with the non-centrosymmetric P 2 1 2 1 2 1 space group displays a novel topological three dimensional (3D) structure with tremendous [Ba 4 Na 4 O 40 ] 16-membered ring (16-MR) composed by the BaO 8 , NaO 6 polyhedra, which alternately connected each other by sharing two oxygen atoms. The phosphate compound has a short deep-ultraviolet (deep-UV) cut-off edge about 177 nm and shows a second harmonic generation (SHG) response (0.3 × KDP). Some related optical properties and electronic structures derived from first-principles calculations, were explored.