NDLI: $Pb_{6}Ba_{2}(BO_{3})_{5}X$ (X = Cl, Br): new borate halides with strong predicted optical anisotropies derived from $Pb^{2+}$ and $(BO

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Zhang, Fangfang Zhang, Bingbing Yang, Zhihua Dong, Xiaoyu Zhang, Xingwen Zhang, Fangyuan Liu, Lu Pan, Shilie
Description	Author Affiliation: Liu L ( Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011, China. ffzhang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.)
Abstract	Two new borate halides, $Pb_{6}Ba_{2}(BO_{3})_{5}X$ (X = Cl, Br), have been synthesized by solid-state reactions and their structures determined by single-crystal X-ray diffraction. They are isostructural and feature 3D frameworks composed of alternate stacking of [PbBO] and [PbBOX] layers which are connected by 10-coordinated Ba atoms along the c direction. First-principles calculations show that both compounds have a large birefringence of 0.1582 and 0.1810 at 532 nm, respectively. The large birefringence originates from the strong optical anisotropies of the $Pb^{2+}$ cations and $(BO_{3})^{3−}$ groups based on the real-space atom-cutting analysis. The IR and UV–Vis–NIR diffuse reflectance spectroscopy, as well as thermal stability analyses of both compounds, were performed.
ISSN	14779226
Issue Number	15
Journal	Dalton Trans.
Volume Number	44
e-ISSN	13645447
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2015-04-21
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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