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RbPb8O4Cl9: the first alkali metal lead oxyhalide with distorted [PbO3Cl3] and [PbOCl5] mixed-anion groups.

Zhongxu FanChen BaiHongsheng ShiMin ZhangBei ZhangJun ZhangJunjie Li
Published in: Dalton transactions (Cambridge, England : 2003) (2021)
A new heavy metal oxychloride, RbPb8O4Cl9, has been synthesized by a high-temperature solution method. The compound crystallizes in the centrosymmetric space group P4/n (no. 85) and exhibits a three-dimensional (3D) framework constructed from [PbO3Cl3], [PbOCl5] and [RbCl8] polyhedra. RbPb8O4Cl9 is an indirect band gap compound with an experimental band gap of 3.66 eV. The first-principles calculations indicate that the band gap mainly originated from the interaction of Pb 6p, O 2p and Cl 2p states. Meanwhile, the calculated birefringence of RbPb8O4Cl9 is about 0.012 at 1064 nm. The compound is the first alkali metal lead oxyhalide, which enriches the structural diversity of oxyhalides and provides an insight for the exploration of new functional materials.
Keyphrases
  • heavy metals
  • high temperature
  • risk assessment
  • molecular dynamics
  • photodynamic therapy
  • molecular dynamics simulations