Abstract
A new nonlinear optical (NLO) material, namely, BaNaP3O9 was synthesized by high temperature solution method using PbO as the flux. Crystal of BaNaP3O9 with the non-centrosymmetric P212121 space group displays a novel topological three dimensional (3D) structure with tremendous [Ba4Na4O40] 16-membered ring (16-MR) composed by the BaO8, NaO6 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.
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