Na2PbB6O10SO4 and Ca2.58Pb0.42B6O11SO4: first borate–sulfates featuring 3D porous borate anionic frameworks†

IF 6.4 1区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Inorganic Chemistry Frontiers Pub Date : 2025-04-03 DOI:10.1039/D5QI00394F

Huan Pei, Zijian Li, Shaohua Liu, Xueling Hou and Fangfang Zhang

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Abstract

This study presents two new borate–sulfate compounds, Na₂PbB₆O₁₀SO₄ (I) and Ca_2.58Pb_0.42B₆O₁₁SO₄ (II). Both crystals form unique three-dimensional (3D) porous frameworks ³[B6O10]_∞ and ³[B7O13]_∞, composed of fundamental building blocks [B₆O₁₃] and [B₇O₁₇], respectively, with [SO₄] units embedded within the pores. These examples represent the first observation of 3D borate frameworks in borate–sulfates, thus expanding the structural diversity of borate–sulfate compounds. The relationship between the structure and birefringence was studied using first-principles calculations. This study uncovers new insights into the connectivity and structural properties of borate–sulfates.

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Na2PbB6O10SO4 和 Ca2.58Pb0.42B6O11SO4：首个具有三维多孔硼酸盐阴离子框架的硼酸盐硫酸盐

本研究提出了两种新的硼酸硫酸盐化合物Na2PbB6O10SO4 (I)和Ca2.58Pb0.42B6O11SO4 （II）。这两种晶体分别由基本构建块[B6O13]和[B7O17]组成独特的三维（3D）多孔框架3[B6O10]∞和3[B7O13]∞，其中[SO4]单元嵌入在孔隙中。这些例子代表了在硼酸盐中首次观察到的三维硼酸盐框架，从而扩大了硼酸盐化合物的结构多样性。用第一性原理计算研究了结构与双折射的关系。这项研究揭示了硼酸盐的连通性和结构性质的新见解。

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