Prediction of ternary fluorooxoborates with coplanar triangular units [BOxF3-x](x-) from first-principles

doi:10.1039/d0dt00160k

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

	Prediction of ternary fluorooxoborates with coplanar triangular units [BOxF3-x](x-) from first-principles
	Wei, ZL (Wei, Zhonglei) 1 , 2 ; Zhang, WY (Zhang, Wenyao) 1 , 2 ; Zeng, H (Zeng, Hao) 1 ; Li, H (Li, Hao) 1 , 2 ; Yang, ZH (Yang, Zhihua) 1 ; Pan, SL (Pan, Shilie) 1
刊名	DALTON TRANSACTIONS
	2020
卷号	49 期号:17 页码:5424-5428
ISSN号	1477-9226
DOI	10.1039/d0dt00160k
英文摘要	Ten new ternary fluorooxoborate structures (B2O2F2, I-X) were obtained from first-principles prediction. Coplanar aligned triangular structural units [BO2F](2-) and [BOF2](-) like [BO3](3-) in borates were found from computational simulation. We identified new covalent coordination patterns of the F atom connected with the B atoms which were located in the bridging site, -B-F-B-. Besides, one molecular crystal with the [B4O4F4] molecular unit was attached.
WOS记录号	WOS:000532288400004
内容类型	期刊论文
源URL	[http://ir.xjipc.cas.cn/handle/365002/7866]
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
通讯作者	Yang, ZH (Yang, Zhihua) 1
作者单位	1.Univ Chinese Acad Sci, Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China 2.Chinese Acad Sci, CAS Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
推荐引用方式 GB/T 7714	Wei, ZL ,Zhang, WY ,Zeng, H ,et al. Prediction of ternary fluorooxoborates with coplanar triangular units [BOxF3-x](x-) from first-principles[J]. DALTON TRANSACTIONS,2020,49(17):5424-5428.
APA	Wei, ZL ,Zhang, WY ,Zeng, H ,Li, H ,Yang, ZH ,&Pan, SL .(2020).Prediction of ternary fluorooxoborates with coplanar triangular units [BOxF3-x](x-) from first-principles.DALTON TRANSACTIONS,49(17),5424-5428.
MLA	Wei, ZL ,et al."Prediction of ternary fluorooxoborates with coplanar triangular units [BOxF3-x](x-) from first-principles".DALTON TRANSACTIONS 49.17(2020):5424-5428.