"XA(6)'' octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B6O10]XA(3) (X = Cl, Br; A = alkali metal)
Yang, ZH (Yang, Zhihua)1; Lei, BH (Lei, Bing-Hua)1; Yang, B (Yang, Bin)1; Pan, SL (Pan, Shilie)1; Pan, SL
2016
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷号18期号:22页码:15394-15398
摘要Exploring the effect of microscopic units, which set up the perovsikte framework, is of importance for material design. In this study, a series of borate halides with inverse-perovskite structures [B6O10]XA(3) (X = Cl, Br; A = alkali metal) have been studied. It was revealed that the distortion and volume of XA(6) octahedra influence the arrangement of anionic groups, which leads to the flexibility of the perovskite-related framework and differences in optical properties. Under the structural control scheme, the structure of Rb3B6O10Cl was predicted. The stability of the predicted structure was confirmed by an ab initio density functional theory-based method. The calculation shows Rb3B6O10Cl has a short UV cutoff edge of less than 200 nm, a moderate birefringence and a large second harmonic generation response.
DOI10.1039/c6cp01288d
收录类别SCI
WOS记录号WOS:000378273500073
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被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4923
专题中国科学院特殊环境功能材料与器件重点试验室
通讯作者Pan, SL
作者单位1.Chinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Harbin Inst Technol, Dept Phys, Harbin 150001, Peoples R China
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Yang, ZH ,Lei, BH ,Yang, B ,et al. "XA(6)'' octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B6O10]XA(3) (X = Cl, Br; A = alkali metal)[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(22):15394-15398.
APA Yang, ZH ,Lei, BH ,Yang, B ,Pan, SL ,&Pan, SL.(2016)."XA(6)'' octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B6O10]XA(3) (X = Cl, Br; A = alkali metal).PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(22),15394-15398.
MLA Yang, ZH ,et al.""XA(6)'' octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B6O10]XA(3) (X = Cl, Br; A = alkali metal)".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.22(2016):15394-15398.
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