Effect of the [Ba2BO3F]∞ Layer on the Band Gap: Synthesis, Characterization, and Theoretical Studies of BaZn2B2O6•nBa2BO3F (n=0, 1, 2)

被引：20

作者：

Wu, Hongping ^{[1
]}

Su, Xin ^{[1
,2
]}

Han, Shujuan ^{[1
]}

Yang, Zhihua ^{[1
]}

Pan, Shilie ^{[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, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China

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

来源：

INORGANIC CHEMISTRY | 2016年 / 55卷 / 10期

基金：

中国国家自然科学基金;

关键词：

NONLINEAR-OPTICAL MATERIAL; CONGRUENTLY MELTING COMPOUND; CRYSTAL-STRUCTURE; BORATE CRYSTALS; BO4; TETRAHEDRA; GENERATION; GROWTH; EDGE;

D O I：

10.1021/acs.inorgchem.6b00300

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Two new zincoborate fluorides with the common formula BaZn2B2O6 center dot nBa(2)BO(3)F (n = 1, 2) have been successfully synthesized for the relationship study between the band gaps and crystal structures in zinc-containing borate fluorides. Ba3Zn2B3O9F with n = 1 in the common formula belongs to the orthorhombic space group Pnrrza (No. 20), and Ba5Zn2B4O12F2 with n = 2 in the common formula crystallizes in the monoclinic space group C2/c (No. 62). They can'both be seen as compounds with the n[Ba2BO3F](infinity) (n = 1 or 2) layer inserted in the structure of BaZn2B2O6. UV-vis-near-IR diffuse-reflectance spectra show that the band gaps of BaZn(2)B(2)O(6 center dot)nBa(2)BO(3)F (n = 0, 1, 2) gradually increase with more [Ba2BO3F], layers inserted. The first-principles calculation indicates that the inserted n[Ba2BO3](infinity) layers spectra, thermal behaviors, and refractive indices of these compounds are also studied.

引用

页码：4806 / 4812

页数：7

共 59 条

[1]

[Anonymous], 2008, SAINT VERS 7 60A

[2]

Becker P, 1998, ADV MATER, V10, P979, DOI 10.1002/(SICI)1521-4095(199809)10:13<979::AID-ADMA979>3.0.CO

[3]

2-N

[4] A contribution to borate crystal chemistry: Rules for the occurrence of polyborate anion types [J].

Becker, P .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2001, 216 (10) :523-533

[5] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[6]

CHEN CT, 1985, SCI SIN B-CHEM B A M, V28, P235

[7] NEW DEVELOPMENT OF NONLINEAR-OPTICAL CRYSTALS FOR THE ULTRAVIOLET REGION WITH MOLECULAR ENGINEERING APPROACH [J].

CHEN, CT ;

WANG, YB ;

XIA, YN ;

WU, BC ;

TANG, DY ;

WU, KC ;

ZENG, WR ;

YU, LH ;

MEI, LF .

JOURNAL OF APPLIED PHYSICS, 1995, 77 (06) :2268-2272

[8] Synthesis, crystal structure and optical properties of a new orthorhombic phase, Na3ZnB5O10 [J].

Chen, Songjie ;

Pan, Shilie ;

Wu, Hongping ;

Han, Jian ;

Zhang, Min ;

Zhang, Fangfang .

JOURNAL OF MOLECULAR STRUCTURE, 2012, 1021 :118-122

[9] Synthesis, crystal structure, and spectrum properties of a new borate Ba4K2Zn5(B3O6)3(B9O19) with two isolated types of blocks: 3[3Δ] and 3 [2Δ,+1T]+3Δ+3[2Δ+1T] [J].

Chen, Xuean ;

Chen, Yanjun ;

Wu, Long ;

Chang, Xinan ;

Xiao, Weigiang .

SOLID STATE SCIENCES, 2014, 27 :47-54

[10] Synthesis, Spectrum Properties, and Crystal Structure of a New Pentaborate, Na2.18K0.82SrB5O10 [J].

Chen, Xuean ;

Yang, Chunyan ;

Chu, Zhipeng ;

Chang, Xinan ;

Zang, Hegui ;

Xiao, Weiqiang .

JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, 2011, 41 (06) :816-822

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