Pb6Ba2(BO3)5X (X = Cl, Br): new borate halides with strong predicted optical anisotropies derived from Pb2+ and (BO3)3-

被引：19

作者：

Liu, Lu ^{[1
,2
]}

Zhang, Bingbing ^{[1
,2
]}

Zhang, Fangfang ^{[1
]}

Pan, Shilie ^{[1
]}

Zhang, Fangyuan ^{[1
,2
]}

Zhang, Xingwen ^{[1
,2
]}

Dong, Xiaoyu ^{[1
,2
]}

Yang, Zhihua ^{[1
]}

机构：

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

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

来源：

DALTON TRANSACTIONS | 2015年 / 44卷 / 15期

基金：

对外科技合作项目（国际科技项目）; 中国国家自然科学基金;

关键词：

CRYSTAL-STRUCTURES; MECHANISM; GROWTH;

D O I：

10.1039/c5dt00641d

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Two new borate halides, Pb6Ba2(BO3)(5)X (X = Cl, Br), have been synthesized by solid-state reactions and their structures determined by single-crystal X-ray diffraction. They are isostructural and feature 3D frameworks composed of alternate stacking of [PbBO] and [PbBOX] layers which are connected by 10-coordinated Ba atoms along the c direction. First-principles calculations show that both compounds have a large birefringence of 0.1582 and 0.1810 at 532 nm, respectively. The large birefringence originates from the strong optical anisotropies of the Pb2+ cations and (BO3)(3-) groups based on the real-space atom-cutting analysis. The IR and UV-Vis-NIR diffuse reflectance spectroscopy, as well as thermal stability analyses of both compounds, were performed.

引用

页码：7041 / 7047

页数：7

共 53 条

[1]

[Anonymous], J SYNTH CRYST

[2]

[Anonymous], APPL PHYS LETT

[3]

[Anonymous], INTRO OPTICS

[4]

[Anonymous], TECH PHYS

[5] Design of a broadband UV-visible α-barium borate polarizer [J].

Appel, R ;

Dyer, CD ;

Lockwood, JN .

APPLIED OPTICS, 2002, 41 (13) :2470-2480

[6] First Principle Assisted Prediction of the Birefringence Values of Functional Inorganic Borate Materials [J].

Bian, Qiang ;

Yang, Zhihua ;

Dong, Lingyun ;

Pan, Shilie ;

Zhang, Hui ;

Wu, Hongping ;

Yu, Hongwei ;

Zhao, Wenwu ;

Jing, Qun .

JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (44) :25651-25657

[7] AN EMPIRICAL CORRECTION FOR ABSORPTION ANISOTROPY [J].

BLESSING, RH .

ACTA CRYSTALLOGRAPHICA SECTION A, 1995, 51 :33-38

[8]

Bruker, 2008, SAINT VERS 7 60A

[9] Efficient Band Gap Prediction for Solids [J].

Chan, M. K. Y. ;

Ceder, G. .

PHYSICAL REVIEW LETTERS, 2010, 105 (19)

[10] Ba3M2[B3O6(OH)]2[B4O7(OH)2] (M = Al, Ga): Two Novel UV Nonlinear Optical Metal Borates Containing Two Types of Oxoboron Clusters [J].

Cheng, Lin ;

Wei, Qi ;

Wu, Han-Qing ;

Zhou, Liu-Jiang ;

Yang, Guo-Yu .

CHEMISTRY-A EUROPEAN JOURNAL, 2013, 19 (52) :17662-17667

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