Alisher F. Murtazoev , Konstantin A. Lyssenko , Alexey N. Kuznetsov , Valery A. Dolgikh , Peter S. Berdonosov
{"title":"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","authors":"Alisher F. Murtazoev , Konstantin A. Lyssenko , Alexey N. Kuznetsov , Valery A. Dolgikh , Peter S. Berdonosov","doi":"10.1016/j.solidstatesciences.2024.107705","DOIUrl":null,"url":null,"abstract":"<div><div>New copper oxo-selenite-sulfate Cu<sub>4</sub>O(SeO<sub>3</sub>)(SO<sub>4</sub>)<sub>2</sub> was prepared by the reaction of anhydrous CuSO<sub>4</sub>, CuO, and SeO<sub>2</sub> in a sealed silica tube. The compound crystallizes in the triclinic <span><math><mrow><mi>P</mi><mover><mn>1</mn><mo>‾</mo></mover></mrow></math></span> space group, with cell parameters <em>a</em> = 8.379(3)Å, <em>b</em> = 8.402(4) Å, <em>c</em> = 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 SeO<sub>3</sub><sup>2−</sup> 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).</div><div>The crystal structure of Cu<sub>4</sub>O(SeO<sub>3</sub>)(SO<sub>4</sub>)<sub>2</sub> was compared to the related triclinic form of Cu<sub>4</sub>O(SeO<sub>3</sub>)<sub>3</sub>. The role of sulfate groups is also discussed.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4000,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First copper (II) oxo-selenite-sulfate Cu4O(SeO3)(SO4)2 and the role of a lone electron pair in open framework crystal structure formation\",\"authors\":\"Alisher F. Murtazoev , Konstantin A. Lyssenko , Alexey N. Kuznetsov , Valery A. Dolgikh , Peter S. Berdonosov\",\"doi\":\"10.1016/j.solidstatesciences.2024.107705\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>New copper oxo-selenite-sulfate Cu<sub>4</sub>O(SeO<sub>3</sub>)(SO<sub>4</sub>)<sub>2</sub> was prepared by the reaction of anhydrous CuSO<sub>4</sub>, CuO, and SeO<sub>2</sub> in a sealed silica tube. The compound crystallizes in the triclinic <span><math><mrow><mi>P</mi><mover><mn>1</mn><mo>‾</mo></mover></mrow></math></span> space group, with cell parameters <em>a</em> = 8.379(3)Å, <em>b</em> = 8.402(4) Å, <em>c</em> = 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 SeO<sub>3</sub><sup>2−</sup> 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).</div><div>The crystal structure of Cu<sub>4</sub>O(SeO<sub>3</sub>)(SO<sub>4</sub>)<sub>2</sub> was compared to the related triclinic form of Cu<sub>4</sub>O(SeO<sub>3</sub>)<sub>3</sub>. The role of sulfate groups is also discussed.</div></div>\",\"PeriodicalId\":432,\"journal\":{\"name\":\"Solid State Sciences\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.4000,\"publicationDate\":\"2024-09-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Solid State Sciences\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S129325582400270X\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid State Sciences","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S129325582400270X","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
First copper (II) oxo-selenite-sulfate Cu4O(SeO3)(SO4)2 and the role of a lone electron pair in open framework crystal structure formation
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 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.
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.
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