First copper (II) oxo-selenite-sulfate Cu4O(SeO3)(SO4)2 and the role of a lone electron pair in open framework crystal structure formation

IF 3.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences Pub Date : 2024-09-20 DOI:10.1016/j.solidstatesciences.2024.107705

Alisher F. Murtazoev , Konstantin A. Lyssenko , Alexey N. Kuznetsov , Valery A. Dolgikh , Peter S. Berdonosov

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Abstract

New copper oxo-selenite-sulfate Cu₄O(SeO₃)(SO₄)₂ was prepared by the reaction of anhydrous CuSO₄, CuO, and SeO₂ in a sealed silica tube. The compound crystallizes in the triclinic

P \overline{1}

space group, with cell parameters a = 8.379(3)Å, b = 8.402(4) Å, c = 8.497(3) Å, α = 82.988(14) °, β = 61.006(9) °, γ = 62.105(14)°. The selenite-sulfate features open-framework crystal structure with two types of channels, where lone electron pairs of SeO₃²⁻ groups are located. DFT calculations were made to support this statement and to investigate the nature of chemical bonding in the crystal structure and estimate the band gap (3.3 eV).

The crystal structure of Cu₄O(SeO₃)(SO₄)₂ was compared to the related triclinic form of Cu₄O(SeO₃)₃. The role of sulfate groups is also discussed.

Abstract Image

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第一种氧化亚硒酸铜 (II) Cu4O(SeO3)(SO4)2 和孤电子对在开放式框架晶体结构形成中的作用

在密封的硅胶管中，通过无水硫酸铜、氧化铜和二氧化硒的反应，制备了新的氧硒硫酸铜 Cu4O(SeO3)(SO4)2。该化合物在三棱 P1‾ 空间群中结晶，晶胞参数 a = 8.379(3)埃，b = 8.402(4)埃，c = 8.497(3)埃，α = 82.988(14)°，β = 61.006(9)°，γ = 62.105(14)°。亚硒酸盐具有开放框架晶体结构，其中有两种通道，SeO32-基团的孤电子对位于这两种通道中。对 Cu4O(SeO3)(SO4)2 的晶体结构与相关的 Cu4O(SeO3)3三菱形结构进行了比较，并讨论了硫酸基团的作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Solid State Sciences 化学-无机化学与核化学

CiteScore

6.60

自引率

2.90%

发文量

214

审稿时长

27 days

期刊介绍： Solid State Sciences is the journal for researchers from the broad solid state chemistry and physics community. It publishes key articles on all aspects of solid state synthesis, structure-property relationships, theory and functionalities, in relation with experiments. Key topics for stand-alone papers and special issues: -Novel ways of synthesis, inorganic functional materials, including porous and glassy materials, hybrid organic-inorganic compounds and nanomaterials -Physical properties, emphasizing but not limited to the electrical, magnetical and optical features -Materials related to information technology and energy and environmental sciences. The journal publishes feature articles from experts in the field upon invitation. Solid State Sciences - your gateway to energy-related materials.