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

Autor:	Junjie Li, Bei Zhang, Hongsheng Shi, Jun Zhang, Chen Bai, Min Zhang, Zhongxu Fan
Rok vydání:	2021
Předmět:	Inorganic Chemistry Metal Crystallography Materials science Birefringence Band gap Group (periodic table) visual_art visual_art.visual_art_medium Structural diversity Direct and indirect band gaps Alkali metal Ion
Zdroj:	Dalton Transactions. 50:14038-14043
ISSN:	1477-9234 1477-9226
DOI:	10.1039/d1dt02665h
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f529495e72d2c9ef0f2037f1d6ff6316 https://doi.org/10.1039/d1dt02665h Zobrazit plný text záznamu