Issue 15, 2015

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

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−

Supplementary files

Article information

Article type
Paper
Submitted
12 Feb 2015
Accepted
05 Mar 2015
First published
09 Mar 2015

Dalton Trans., 2015,44, 7041-7047

Author version available

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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