Theoretical study on Pb2VO2F5: large birefringence derived from optical anisotropies of VO2F4 groups

• DOI: 10.1007/s10853-017-1803-1
• Publication Date: 2017-11-13T19:40:38Z
• Authors: Zhaohui Chen; Zhizhong Zhang; Ronglan Wu; Xiaoyu Dong; Yunjing Shi; Qun Jing
• Keywords: 01 natural sciences; 0104 chemical sciences

The Pb2VO2F5 crystal was synthesized by hydrothermal method. The crystal structure consists of tetranuclear [Pb4O6F22] and twinborn V2O4F6 units, which share the O and F atoms forming a three-dimensional framework. The birefringence of the compound was investigated using the first principles. The calculations results show that the compound has a large birefringence of 0.336 at 1064 nm. Researches indicate that its large birefringence originates mainly from the distorted VO2F4 groups based on the real-space atom-cutting method and structure–property relationships analysis. Furthermore, the IR spectrum, thermal behaviors, and UV–Vis–IR diffuse reflectance spectroscopy of the compound are also presented.