Nnanna Ukoji, Danny Rodriguez, Huiyao Kuang, Serge Desgreniers, John S. Tse
{"title":"高压钾银合金的结构和化学键。","authors":"Nnanna Ukoji, Danny Rodriguez, Huiyao Kuang, Serge Desgreniers, John S. Tse","doi":"10.1038/s42004-024-01245-9","DOIUrl":null,"url":null,"abstract":"The high-pressure structures of K-Ag alloys were examples of pressure-induced electron transfer from the electropositive potassium to the electronegative silver. We re-examined the crystal and electronic structures of KAg2, K2Ag, and K3Ag using powder X-ray diffraction and theoretical calculations. Our findings establish a connection between the morphologies of these three phases and the precursor face-centered cubic Ag. For K2Ag, we discovered a disordered structure that better matches the X-ray pattern. Valence electron density distributions obtained from the maximum entropy method, along with charge density calculations, provide a comprehensive understanding of the evolution of chemical bonding in these systems. It was found that K atoms share their valence electrons during alloy formation, contributing to K-Ag and Ag-Ag bonds in K2Ag and KAg2, while no Ag-Ag bonds are present in K3Ag. These results indicate the Zintl-Klemm model may be too simplistic to describe the structure and bonding in high-pressure binary intermetallic compounds. The Zintl-Klemm concept explains the structure and chemical bonding of intermetallic compounds at high pressures — such as high-temperature superconducting metal superhydrides. Here, the authors elucidate the electronic structures of three high-pressure potassium silver alloys, providing an example of where the Zint-Klemm concept needs to be expanded.","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":null,"pages":null},"PeriodicalIF":5.9000,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11269638/pdf/","citationCount":"0","resultStr":"{\"title\":\"Structure and chemical bonding in high-pressure potassium silver alloys\",\"authors\":\"Nnanna Ukoji, Danny Rodriguez, Huiyao Kuang, Serge Desgreniers, John S. Tse\",\"doi\":\"10.1038/s42004-024-01245-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The high-pressure structures of K-Ag alloys were examples of pressure-induced electron transfer from the electropositive potassium to the electronegative silver. We re-examined the crystal and electronic structures of KAg2, K2Ag, and K3Ag using powder X-ray diffraction and theoretical calculations. Our findings establish a connection between the morphologies of these three phases and the precursor face-centered cubic Ag. For K2Ag, we discovered a disordered structure that better matches the X-ray pattern. Valence electron density distributions obtained from the maximum entropy method, along with charge density calculations, provide a comprehensive understanding of the evolution of chemical bonding in these systems. It was found that K atoms share their valence electrons during alloy formation, contributing to K-Ag and Ag-Ag bonds in K2Ag and KAg2, while no Ag-Ag bonds are present in K3Ag. These results indicate the Zintl-Klemm model may be too simplistic to describe the structure and bonding in high-pressure binary intermetallic compounds. The Zintl-Klemm concept explains the structure and chemical bonding of intermetallic compounds at high pressures — such as high-temperature superconducting metal superhydrides. Here, the authors elucidate the electronic structures of three high-pressure potassium silver alloys, providing an example of where the Zint-Klemm concept needs to be expanded.\",\"PeriodicalId\":10529,\"journal\":{\"name\":\"Communications Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.9000,\"publicationDate\":\"2024-07-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11269638/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Communications Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.nature.com/articles/s42004-024-01245-9\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Communications Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.nature.com/articles/s42004-024-01245-9","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Structure and chemical bonding in high-pressure potassium silver alloys
The high-pressure structures of K-Ag alloys were examples of pressure-induced electron transfer from the electropositive potassium to the electronegative silver. We re-examined the crystal and electronic structures of KAg2, K2Ag, and K3Ag using powder X-ray diffraction and theoretical calculations. Our findings establish a connection between the morphologies of these three phases and the precursor face-centered cubic Ag. For K2Ag, we discovered a disordered structure that better matches the X-ray pattern. Valence electron density distributions obtained from the maximum entropy method, along with charge density calculations, provide a comprehensive understanding of the evolution of chemical bonding in these systems. It was found that K atoms share their valence electrons during alloy formation, contributing to K-Ag and Ag-Ag bonds in K2Ag and KAg2, while no Ag-Ag bonds are present in K3Ag. These results indicate the Zintl-Klemm model may be too simplistic to describe the structure and bonding in high-pressure binary intermetallic compounds. The Zintl-Klemm concept explains the structure and chemical bonding of intermetallic compounds at high pressures — such as high-temperature superconducting metal superhydrides. Here, the authors elucidate the electronic structures of three high-pressure potassium silver alloys, providing an example of where the Zint-Klemm concept needs to be expanded.
期刊介绍:
Communications Chemistry is an open access journal from Nature Research publishing high-quality research, reviews and commentary in all areas of the chemical sciences. Research papers published by the journal represent significant advances bringing new chemical insight to a specialized area of research. We also aim to provide a community forum for issues of importance to all chemists, regardless of sub-discipline.