【摘要】 将碱土金属钡引入焦磷酸盐，通过高温固相法合成了一种新的非线性光学材料Ba₂P₂O₇，该化合物结晶于■m（No.189）非中心空间群，其三维网状结构中，P₂O₇基团按照ABAB方式形成不同朝向的P₂O₇二聚体簇；钡原子与氧原子配位形成Ba O₁₀和Ba O₁₁多面体．研究结果表明：该晶体具有短的紫外截止边（195 nm）及良好的热稳定性，同时讨论了二阶倍频效应与阴离子基团排布之间的关系．第一性原理计算证明了该化合物的光学性能主要决定于P-O基团．更多还原

【Abstract】 In this study,the alkaline earth metal Ba was introduced into pyrophosphates and a new nonlinear optical material Ba₂P₂O₇ was synthesized by high temperature solid-state method.The compound crystallized in ■m（No.189） noncentrosymmetric space group.In its three-dimensional framework,the P₂O₇ groups form clusters with diferent orientations with ABAB mode.Ba atoms coordinate with oxygen atoms to form Ba O₁₀ and BaO₁₁ polyhedra.The experimental results exhibited that the material has a short ultraviolet cutof edge（195 nm）and good thermal stability,and the relationship between the second harmonic generation and the arrangement of anionic groups is discussed emphatically.First-principles calculations elucidated that the optical properties of the compound are mainly derived from the P-O groups.更多还原