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

Zhongxu Fan; Chen Bai; Hongsheng Shi; Min Zhang; Bei Zhang; Jun Zhang; Junjie Li

doi:10.1039/d1dt02665h

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

Dalton Trans. 2021 Oct 12;50(39):14038-14043. doi: 10.1039/d1dt02665h.

Authors

Zhongxu Fan¹, Chen Bai^{2

3}, Hongsheng Shi², Min Zhang², Bei Zhang¹, Jun Zhang¹, Junjie Li²

Affiliations

¹ School of Physics Science and Technology, Xinjiang University, Urumqi 830046, Xinjiang, People's Republic of China. zhj@xju.edu.cn.
² CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, and Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China. lijunjie@ms.xjb.ac.cn.
³ College of Chemistry and Chemical Engineering, Xinjiang Normal University, Urumqi, Xinjiang 830054, China.

PMID: 34549225
DOI: 10.1039/d1dt02665h

Abstract

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.