K-9[B4O5(OH)(4)](3)(CO3)X center dot 7H(2)O (X = Cl, Br): Syntheses, Characterizations, and Theoretical Studies of Noncentrosymmetric Halogen Borate-Carbonates with Short UV Cutoff Edges

doi:10.1021/acs.inorgchem.9b00593

CORC > 新疆理化技术研究所 > 中国科学院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

	K-9[B4O5(OH)(4)](3)(CO3)X center dot 7H(2)O (X = Cl, Br): Syntheses, Characterizations, and Theoretical Studies of Noncentrosymmetric Halogen Borate-Carbonates with Short UV Cutoff Edges
	Zhang, XY (Zhang, Xueyan); Wu, HP (Wu, Hongping); Cheng, SC (Cheng, Shichao); Han, GP (Han, Guopeng); Yang, ZH (Yang, Zhihua)[ 1 ]; Pan, SL (Pan, Shilie)[ 1 ]
刊名	INORGANIC CHEMISTRY
	2019
卷号	58 期号:10 页码:6974-6982
ISSN号	0020-1669
DOI	10.1021/acs.inorgchem.9b00593
英文摘要	Two mixed halogen borate-carbonates K-9[B4O5(OH)(4)](3)(CO3)X center dot 7H(2)O (X = Cl, Br) have been successfully synthesized with the hydrothermal method. They crystallize in the space group P (6) over bar 2c, and their structures feature 3D networks consisting of the K9O30Cl polyhedra. The isolated [B4O9](6-) groups and [BO3](3-) triangles are filled in the space of 3D networks. K-9[B4O5(OH)(4)](3)(CO3)X center dot 7H(2)O (X = Cl, Br) show the largest band gaps (6.34 and 5.65 eV, respectively) among the borate-carbonate systems. In addition, we investigated the main-group-element borate halides based on the Inorganic Crystal Structure Database, compared the structures, and summarized which structures are beneficial to the formation of isomorphic compounds. Herein, the syntheses, structures, first-principle calculations, and optical properties were reported in the work.
WOS记录号	WOS:000469304700045
内容类型	期刊论文
源URL	[http://ir.xjipc.cas.cn/handle/365002/5767]
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	Yang, ZH (Yang, Zhihua)[ 1 ]; Pan, SL (Pan, Shilie)[ 1 ]
作者单位	1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China 2.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
推荐引用方式 GB/T 7714	Zhang, XY ,Wu, HP ,Cheng, SC ,et al. K-9[B4O5(OH)(4)](3)(CO3)X center dot 7H(2)O (X = Cl, Br): Syntheses, Characterizations, and Theoretical Studies of Noncentrosymmetric Halogen Borate-Carbonates with Short UV Cutoff Edges[J]. INORGANIC CHEMISTRY,2019,58(10):6974-6982.
APA	Zhang, XY ,Wu, HP ,Cheng, SC ,Han, GP ,Yang, ZH ,&Pan, SL .(2019).K-9[B4O5(OH)(4)](3)(CO3)X center dot 7H(2)O (X = Cl, Br): Syntheses, Characterizations, and Theoretical Studies of Noncentrosymmetric Halogen Borate-Carbonates with Short UV Cutoff Edges.INORGANIC CHEMISTRY,58(10),6974-6982.
MLA	Zhang, XY ,et al."K-9[B4O5(OH)(4)](3)(CO3)X center dot 7H(2)O (X = Cl, Br): Syntheses, Characterizations, and Theoretical Studies of Noncentrosymmetric Halogen Borate-Carbonates with Short UV Cutoff Edges".INORGANIC CHEMISTRY 58.10(2019):6974-6982.