{"title":"Negative linear compressibility from helix in zinc carbodiimide","authors":"Chengxi Li, Qiulin Chen, Guohao Zhang, Gaofeng Zhang, Qingxin Zeng, Jian Hao, Yinwei Li","doi":"10.1039/d5dt00453e","DOIUrl":null,"url":null,"abstract":"Zinc carbodiimide, Zn(CN2), exhibits negative linear compressibility (NLC) along the c-axis under hydrostatic pressure. Density functional theory calculations indicates that at high pressures, the shrinkages of the a and b-axes narrow but elongate the infinite -Zn-N-C-N- helices chains through inter-chain Zn-N bonds, leading to the expansion of the crystal along the c-axis.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":"81 1","pages":""},"PeriodicalIF":3.5000,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Dalton Transactions","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d5dt00453e","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
Abstract
Zinc carbodiimide, Zn(CN2), exhibits negative linear compressibility (NLC) along the c-axis under hydrostatic pressure. Density functional theory calculations indicates that at high pressures, the shrinkages of the a and b-axes narrow but elongate the infinite -Zn-N-C-N- helices chains through inter-chain Zn-N bonds, leading to the expansion of the crystal along the c-axis.
期刊介绍：
Dalton Transactions is a journal for all areas of inorganic chemistry, which encompasses the organometallic, bioinorganic and materials chemistry of the elements, with applications including synthesis, catalysis, energy conversion/storage, electrical devices and medicine. Dalton Transactions welcomes high-quality, original submissions in all of these areas and more, where the advancement of knowledge in inorganic chemistry is significant.
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