Experiment and First-Principles Calculations of A(2)Mg(2)TeB(2)O(10) (A = Pb, Ba): Influences of the Cosubstitution on the Structure Transformation and Optical Properties

doi:10.1021/acs.inorgchem.9b01693

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	Experiment and First-Principles Calculations of A(2)Mg(2)TeB(2)O(10) (A = Pb, Ba): Influences of the Cosubstitution on the Structure Transformation and Optical Properties
	Wen, M (Wen, Ming)[ 1,2 ]; Wu, HP (Wu, Hongping)[ 4 ]; Hu, C (Hu, Cong)[ 1,2,3 ]; Yang, ZH (Yang, Zhihua)[ 1,2 ]; Pan, SL (Pan, Shilie)[ 1,2 ]
刊名	INORGANIC CHEMISTRY
	2019
卷号	58 期号:16 页码:11127-11132
ISSN号	0020-1669
DOI	10.1021/acs.inorgchem.9b01693
英文摘要	Two new A(2)Mg(2)TeB(2)O(10) (A = Pb, Ba) compounds have been synthesized by the high temperature solution method. A(2)Mg(2)TeB(2)O(10) (A = Pb, Ba) crystallize in the same space group Cmca and feature a 3D [(B2TeMgO10)-O-2](4-) framework structure. Na2RE2TeB2O10 (A = Pb, Ba) can be regarded as the cosubstitution of Na2RE2TeB2O10 (RE = Y, Dy-Lu), which crystallize in a different space group, P2(1)/c. The discussion on the structure transformation from A(2)Mg(2)TeB(2)O(10)(A = Pb, Ba) to Na2RE2TeB2O10 (RE = Y, Dy-Lu) indicates that the cosubstitution of two cations with different valence states can change the dimension of cation groups in the crystal structure, which can further alter the arrangements of the anion groups. Furthermore, the band gap and birefringence have been changed after the cosubstitution. The influences of the cosubstitution on the band gap and birefringence have been discussed through first-principles calculations and structure comparison. In addition, the IR spectra and TG-DSC curves of title compounds were studied.
WOS记录号	WOS:000482173300078
内容类型	期刊论文
源URL	[http://ir.xjipc.cas.cn/handle/365002/7131]
专题	新疆理化技术研究所_中国科学院特殊环境功能材料与器件重点试验室新疆理化技术研究所_材料物理与化学研究室
通讯作者	Pan, SL (Pan, Shilie)[ 1,2 ]
作者单位	1.Tianjin Univ Technol, Inst Funct Crystal, Tianjin Key Lab Funct Crystal Mat, Tianjin 300384, Peoples R China 2.Univ Chinese Acad Sci, Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China 3.Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China 4.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, CAS Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
推荐引用方式 GB/T 7714	Wen, M ,Wu, HP ,Hu, C ,et al. Experiment and First-Principles Calculations of A(2)Mg(2)TeB(2)O(10) (A = Pb, Ba): Influences of the Cosubstitution on the Structure Transformation and Optical Properties[J]. INORGANIC CHEMISTRY,2019,58(16):11127-11132.
APA	Wen, M ,Wu, HP ,Hu, C ,Yang, ZH ,&Pan, SL .(2019).Experiment and First-Principles Calculations of A(2)Mg(2)TeB(2)O(10) (A = Pb, Ba): Influences of the Cosubstitution on the Structure Transformation and Optical Properties.INORGANIC CHEMISTRY,58(16),11127-11132.
MLA	Wen, M ,et al."Experiment and First-Principles Calculations of A(2)Mg(2)TeB(2)O(10) (A = Pb, Ba): Influences of the Cosubstitution on the Structure Transformation and Optical Properties".INORGANIC CHEMISTRY 58.16(2019):11127-11132.