{"title":"K2MoO2F4的一种新型高压多晶型","authors":"Fabian Zimmerhofer and Hubert Huppertz","doi":"10.1039/D3DT02992A","DOIUrl":null,"url":null,"abstract":"<p >In this paper, a new high-pressure (HP) polymorph of the otherwise known oxyfluoride K<small><sub>2</sub></small>MoO<small><sub>2</sub></small>F<small><sub>4</sub></small> is presented. The crystal structure was determined by use of single-crystal X-ray diffractometry and its features are described in detail herein. HP-K<small><sub>2</sub></small>MoO<small><sub>2</sub></small>F<small><sub>4</sub></small> crystallizes in the monoclinic space group <em>C</em>2/<em>m</em> (no. 12) with the cell parameters <em>a</em> = 13.8579(5), <em>b</em> = 5.8109(2), <em>c</em> = 6.9442(3) Å, <em>β</em> = 90.36(1)°, <em>V</em> = 559.18(4) Å<small><sup>3</sup></small>, and <em>Z</em> = 4 at <em>T</em> = 301(2) K. Bond valence (BV) and charge distribution (CHARDI) calculations were carried out to support the assignment of oxygen and fluorine to the various anion positions and Madelung part of lattice energy (MAPLE) calculations were used to validate the structure model. Infrared spectroscopy provided further information on the structure and water content of the inseparable side phase.</p>","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":" 46","pages":" 17514-17523"},"PeriodicalIF":3.5000,"publicationDate":"2023-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2023/dt/d3dt02992a?page=search","citationCount":"0","resultStr":"{\"title\":\"A new high-pressure polymorph of K2MoO2F4†\",\"authors\":\"Fabian Zimmerhofer and Hubert Huppertz\",\"doi\":\"10.1039/D3DT02992A\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >In this paper, a new high-pressure (HP) polymorph of the otherwise known oxyfluoride K<small><sub>2</sub></small>MoO<small><sub>2</sub></small>F<small><sub>4</sub></small> is presented. The crystal structure was determined by use of single-crystal X-ray diffractometry and its features are described in detail herein. HP-K<small><sub>2</sub></small>MoO<small><sub>2</sub></small>F<small><sub>4</sub></small> crystallizes in the monoclinic space group <em>C</em>2/<em>m</em> (no. 12) with the cell parameters <em>a</em> = 13.8579(5), <em>b</em> = 5.8109(2), <em>c</em> = 6.9442(3) Å, <em>β</em> = 90.36(1)°, <em>V</em> = 559.18(4) Å<small><sup>3</sup></small>, and <em>Z</em> = 4 at <em>T</em> = 301(2) K. Bond valence (BV) and charge distribution (CHARDI) calculations were carried out to support the assignment of oxygen and fluorine to the various anion positions and Madelung part of lattice energy (MAPLE) calculations were used to validate the structure model. Infrared spectroscopy provided further information on the structure and water content of the inseparable side phase.</p>\",\"PeriodicalId\":71,\"journal\":{\"name\":\"Dalton Transactions\",\"volume\":\" 46\",\"pages\":\" 17514-17523\"},\"PeriodicalIF\":3.5000,\"publicationDate\":\"2023-11-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://pubs.rsc.org/en/content/articlepdf/2023/dt/d3dt02992a?page=search\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Dalton Transactions\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.rsc.org/en/content/articlelanding/2023/dt/d3dt02992a\",\"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":"Dalton Transactions","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2023/dt/d3dt02992a","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
In this paper, a new high-pressure (HP) polymorph of the otherwise known oxyfluoride K2MoO2F4 is presented. The crystal structure was determined by use of single-crystal X-ray diffractometry and its features are described in detail herein. HP-K2MoO2F4 crystallizes in the monoclinic space group C2/m (no. 12) with the cell parameters a = 13.8579(5), b = 5.8109(2), c = 6.9442(3) Å, β = 90.36(1)°, V = 559.18(4) Å3, and Z = 4 at T = 301(2) K. Bond valence (BV) and charge distribution (CHARDI) calculations were carried out to support the assignment of oxygen and fluorine to the various anion positions and Madelung part of lattice energy (MAPLE) calculations were used to validate the structure model. Infrared spectroscopy provided further information on the structure and water content of the inseparable side phase.
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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