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Ba_(2)P_(2)O_(7),该化合物结晶于P6^(-)2m(No.189)非中心空间群,其三维网状结构中,P_(2)O_(7)基团按照ABAB方式形成不同朝向的P_(2)O_(7)二聚体簇;钡原子与氧原子配位形成Ba O_(10)和Ba O_(11)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.
In this study,the alkaline earth metal Ba was introduced into pyrophosphates and a new nonlinear optical material Ba_(2)P_(2)O_(7) was synthesized by high temperature solid-state method.The compound crystallized in P6^(-)2m(No.189)noncentrosymmetric space group.In its three-dimensional framework,the P_(2)O_(7) groups form clusters with diferent orientations with ABAB mode.Ba atoms coordinate with oxygen atoms to form BaO_(10) and BaO_(11) 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.
作者
赵欢欢
吕佳荣
吴磊
陈兆慧
ZHAO Huanhuan;LYU Jiarong;WU Lei;CHEN Zhaohui(Key Laboratory of Oil&Gas Fine Chemicals,Ministry of Education and Xinjiang Uygur Autonomous Region,School of Chemical Engineering,Xinjiang University,Urumqi Xinjiang 830017,China)
出处
《新疆大学学报（自然科学版）（中英文）》
CAS
2022年第5期584-591,共8页
Journal of Xinjiang University(Natural Science Edition in Chinese and English)
基金
国家自然科学基金(51962033)。
