Effect of Halogen (Cl, Br) on the Symmetry of Flexible Perovskite-Related Framework

被引：32

作者：

Bai, Chunyan ^{[1
,2
]}

Yu, Hongwei ^{[1
,2
]}

Han, Shujuan ^{[1
]}

Pan, Shilie ^{[1
]}

Zhang, Bingbing ^{[1
,2
]}

Wang, Ying ^{[1
,2
]}

Wu, Hongping ^{[1
]}

Yang, Zhihua ^{[1
]}

机构：

[1] Xinjiang Tech Inst Phys & Chem CAS, Xinjiang Key Lab Elect Informat Mat & Devices, Key Lab Funct Mat & Devices Special Environm CAS, Urumqi 830011, Peoples R China

[2] Univ Chinese Acad Sci, Beijing 100049, Peoples R China

来源：

INORGANIC CHEMISTRY | 2014年 / 53卷 / 20期

基金：

中国国家自然科学基金; 对外科技合作项目（国际科技项目）;

关键词：

NONLINEAR-OPTICAL CRYSTAL; ALKALINE BERYLLIUM BORATE; LONE-PAIR CATIONS; 2ND-HARMONIC GENERATION; METAL SELENITES; POLAR; TRANSITION; GROWTH; IODATE; HALIDES;

D O I：

10.1021/ic501814q

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The perovskite structure is a good candidate for the design of functional materials. On the basis of the combination of B6O13 groups and XM6 (X = Cl, Br; M = alkali metals) octahedra, three new perovskite-related crystals Na3B6O10Cl, RbNa(2)B6O(10)Cl, and RbNa2B6O10Br have been synthesized by a high-temperature solution method for the first time. Na3B6O10Cl and RbNa2B6O10Cl are isostructural and crystallize in the noncentrosymmetric (NCS) space group P2(1)2(1)2(1) (No. 19), while RbNa2B6O10Br belongs to the centrosymmetric (CS) space group Pnma (No. 62). The phenomenon that Cl-containing borates are not isostructural with corresponding Br-containing borates is extremely rare among borates. Detailed structure analysis suggests that the difference is owing to the effect of the halogen (Cl, Br) on the symmetry of the flexible perovskite-related framework. In addition, thermal analyses, IR spectroscopy, the UV-vis-NIR diffuse reflectance spectrum, and first-principles theoretical studies have also been performed on the three compounds.

引用

页码：11213 / 11220

页数：8

共 95 条

[1] Potassium bromo-borate K3[B6O10]Br -: A new nonlinear optical material [J].