"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
2016
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume18Issue:22Pages:15394-15398
Abstract

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
Indexed BySCI
WOS IDWOS:000378273500073
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4923
Collection中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
Corresponding AuthorPan, SL (Pan, Shilie)
Affiliation1.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
Recommended Citation
GB/T 7714
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 .(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.
Files in This Item:
File Name/Size DocType Version Access License
XA(6)'' octahedra in(1266KB)期刊论文作者接受稿开放获取CC BY-NC-SAView Application Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Yang, ZH (Yang, Zhihua)]'s Articles
[Lei, BH (Lei, Bing-Hua)]'s Articles
[Yang, B (Yang, Bin)]'s Articles
Baidu academic
Similar articles in Baidu academic
[Yang, ZH (Yang, Zhihua)]'s Articles
[Lei, BH (Lei, Bing-Hua)]'s Articles
[Yang, B (Yang, Bin)]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Yang, ZH (Yang, Zhihua)]'s Articles
[Lei, BH (Lei, Bing-Hua)]'s Articles
[Yang, B (Yang, Bin)]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: XA(6)'' octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B6O10]XA(3) (X = Cl, Br; A = alkali metal).pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.