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Issue 15, 2015
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Pb6Ba2(BO3)5X (X = Cl, Br): new borate halides with strong predicted optical anisotropies derived from Pb2+ and (BO3)3−

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Abstract

Two new borate halides, Pb6Ba2(BO3)5X (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 Pb2+ cations and (BO3)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.

Graphical abstract: Pb6Ba2(BO3)5X (X = Cl, Br): new borate halides with strong predicted optical anisotropies derived from Pb2+ and (BO3)3−

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Publication details

The article was received on 12 Feb 2015, accepted on 05 Mar 2015 and first published on 09 Mar 2015


Article type: Paper
DOI: 10.1039/C5DT00641D
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Dalton Trans., 2015,44, 7041-7047

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    Pb6Ba2(BO3)5X (X = Cl, Br): new borate halides with strong predicted optical anisotropies derived from Pb2+ and (BO3)3−

    L. Liu, B. Zhang, F. Zhang, S. Pan, F. Zhang, X. Zhang, X. Dong and Z. Yang, Dalton Trans., 2015, 44, 7041
    DOI: 10.1039/C5DT00641D

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