Dmitri O. Charkin , Vadim E. Kireev , Yevgeny E. Savchenko , Alexey N. Kuznetsov , Alena A. Kompanchenko , Sergey M. Aksenov
{"title":"关于 Pb2HgO2Cl2 结构类型：新代表 Pb2CdO2Br2 的合成和晶体结构，以及整个 Pb2MO2X2（M=镉、汞；X=Cl、溴）家族的电子结构和化学键","authors":"Dmitri O. Charkin , Vadim E. Kireev , Yevgeny E. Savchenko , Alexey N. Kuznetsov , Alena A. Kompanchenko , Sergey M. Aksenov","doi":"10.1016/j.solidstatesciences.2024.107634","DOIUrl":null,"url":null,"abstract":"<div><p>The fourth representative of the Pb<sub>2</sub>HgO<sub>2</sub>Cl<sub>2</sub> structure type, a novel oxybromide with the chemical formula Pb<sub>2</sub>CdO<sub>2</sub>Br<sub>2</sub> has been prepared via solid-state route and characterized by powder and single-crystal X-ray diffraction, and Raman and EDX spectroscopy. No analogs with <em>M</em> = Zn or <em>X</em> = I have been observed as yet, though chemical interaction takes place and some new compounds are likely to be produced. The peculiarities of chemical bonding within the Pb<sub>2</sub><em>M</em>O<sub>2</sub><em>X</em><sub>2</sub> family (<em>M</em> = Cd, Hg; <em>X</em> = Cl, Br) are analyzed by DFT calculations. Most likely, the main factor restricting the number of representatives for the Pb<sub>2</sub>HgO<sub>2</sub>Cl<sub>2</sub> structure type is the size ratio of <em>M</em><sup>2+</sup> and <em>X</em><sup>−</sup>.</p></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4000,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"On the Pb2HgO2Cl2 structure type: Synthesis and crystal structure of a new representative, Pb2CdO2Br2, and electronic structure and chemical bonding in the whole Pb2MO2X2 (M=Cd, Hg; X=Cl, Br) family\",\"authors\":\"Dmitri O. Charkin , Vadim E. Kireev , Yevgeny E. Savchenko , Alexey N. Kuznetsov , Alena A. Kompanchenko , Sergey M. Aksenov\",\"doi\":\"10.1016/j.solidstatesciences.2024.107634\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The fourth representative of the Pb<sub>2</sub>HgO<sub>2</sub>Cl<sub>2</sub> structure type, a novel oxybromide with the chemical formula Pb<sub>2</sub>CdO<sub>2</sub>Br<sub>2</sub> has been prepared via solid-state route and characterized by powder and single-crystal X-ray diffraction, and Raman and EDX spectroscopy. No analogs with <em>M</em> = Zn or <em>X</em> = I have been observed as yet, though chemical interaction takes place and some new compounds are likely to be produced. The peculiarities of chemical bonding within the Pb<sub>2</sub><em>M</em>O<sub>2</sub><em>X</em><sub>2</sub> family (<em>M</em> = Cd, Hg; <em>X</em> = Cl, Br) are analyzed by DFT calculations. Most likely, the main factor restricting the number of representatives for the Pb<sub>2</sub>HgO<sub>2</sub>Cl<sub>2</sub> structure type is the size ratio of <em>M</em><sup>2+</sup> and <em>X</em><sup>−</sup>.</p></div>\",\"PeriodicalId\":432,\"journal\":{\"name\":\"Solid State Sciences\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.4000,\"publicationDate\":\"2024-07-24\",\"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/S1293255824001997\",\"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/S1293255824001997","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
摘要
通过固态路线制备了 Pb2HgO2Cl2 结构类型的第四个代表，即化学式为 Pb2CdO2Br2 的新型氧溴化物，并通过粉末和单晶 X 射线衍射、拉曼光谱和 EDX 光谱对其进行了表征。目前还没有观察到 M = Zn 或 X = I 的类似物，但它们之间存在化学作用，可能会产生一些新的化合物。通过 DFT 计算分析了 Pb2MO2X2 家族（M = Cd、Hg；X = Cl、Br）中化学键的特殊性。限制 Pb2HgO2Cl2 结构类型代表数量的主要因素很可能是 M2+ 和 X- 的尺寸比。
On the Pb2HgO2Cl2 structure type: Synthesis and crystal structure of a new representative, Pb2CdO2Br2, and electronic structure and chemical bonding in the whole Pb2MO2X2 (M=Cd, Hg; X=Cl, Br) family
The fourth representative of the Pb2HgO2Cl2 structure type, a novel oxybromide with the chemical formula Pb2CdO2Br2 has been prepared via solid-state route and characterized by powder and single-crystal X-ray diffraction, and Raman and EDX spectroscopy. No analogs with M = Zn or X = I have been observed as yet, though chemical interaction takes place and some new compounds are likely to be produced. The peculiarities of chemical bonding within the Pb2MO2X2 family (M = Cd, Hg; X = Cl, Br) are analyzed by DFT calculations. Most likely, the main factor restricting the number of representatives for the Pb2HgO2Cl2 structure type is the size ratio of M2+ and X−.
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