Effect of the [Ba2BO3F](infinity) Layer on the Band Gap: Synthesis, Characterization, and Theoretical Studies of BaZn(2)B(2)O(6 center dot)nBa(2)BO(3)F (n=0, 1, 2)
Wu, HP (Wu, Hongping); Su, X (Su, Xin); Han, SJ (Han, Shujuan); Yang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie)
2016
Source PublicationINORGANIC CHEMISTRY
ISSN0020-1669
Volume55Issue:10Pages:4806-4812
Abstract

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.

DOI10.1021/acs.inorgchem.6b00300
Indexed BySCI
WOS IDWOS:000376144000015
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4662
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, 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
Recommended Citation
GB/T 7714
Wu, HP ,Su, X ,Han, SJ ,et al. Effect of the [Ba2BO3F](infinity) Layer on the Band Gap: Synthesis, Characterization, and Theoretical Studies of BaZn(2)B(2)O(6 center dot)nBa(2)BO(3)F (n=0, 1, 2)[J]. INORGANIC CHEMISTRY,2016,55(10):4806-4812.
APA Wu, HP ,Su, X ,Han, SJ ,Yang, ZH ,&Pan, SL .(2016).Effect of the [Ba2BO3F](infinity) Layer on the Band Gap: Synthesis, Characterization, and Theoretical Studies of BaZn(2)B(2)O(6 center dot)nBa(2)BO(3)F (n=0, 1, 2).INORGANIC CHEMISTRY,55(10),4806-4812.
MLA Wu, HP ,et al."Effect of the [Ba2BO3F](infinity) Layer on the Band Gap: Synthesis, Characterization, and Theoretical Studies of BaZn(2)B(2)O(6 center dot)nBa(2)BO(3)F (n=0, 1, 2)".INORGANIC CHEMISTRY 55.10(2016):4806-4812.
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