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Pressure-stabilized hexafluorides of first-row transition metals
Fluorine chemistry was demonstrated to show the importance of stretching the limits of chemical synthesis, oxidation state, and chemical bonding at ambient conditions. Thus far, the highest fluorine stoichiometry of a neutral first-row transition-metal fluoride is five, in VF and CrF . Pressure can...
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| Published in: | Physical chemistry chemical physics : PCCP 2022-01, Vol.24 (3), p.1736-1742 |
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| Main Authors: | , , , , , |
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| cites | cdi_FETCH-LOGICAL-c315t-b3b7e3097dc629159fbce122adf1d16cacaa86c5fecf4ebbce54454e5b9e55c53 |
| container_end_page | 1742 |
| container_issue | 3 |
| container_start_page | 1736 |
| container_title | Physical chemistry chemical physics : PCCP |
| container_volume | 24 |
| creator | Lin, Jianyan Yang, Qiuping Li, Xing Zhang, Xiaohua Li, Fei Yang, Guochun |
| description | Fluorine chemistry was demonstrated to show the importance of stretching the limits of chemical synthesis, oxidation state, and chemical bonding at ambient conditions. Thus far, the highest fluorine stoichiometry of a neutral first-row transition-metal fluoride is five, in VF
and CrF
. Pressure can stabilize new stoichiometric compounds that are inaccessible at ambient conditions. Here, we attempted to delineate the fluorination limits of first-row transition metals at a high pressure through first-principles swarm-intelligence structure searching simulations. Besides reproducing the known compounds, our extensive search has resulted in a plethora of unreported compounds: CrF
, MnF
, FeF
, FeF
, FeF
, and CoF
, indicating that the application of pressure achieves not only the fluorination limit (
, hexafluoride) but also the long-sought bulky tetrafluorides. Our current results provide a significant step forward towards a comprehensive understanding of the fluorination limit of first-row transition metals. |
| doi_str_mv | 10.1039/d1cp04446j |
| format | article |
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and CrF
. Pressure can stabilize new stoichiometric compounds that are inaccessible at ambient conditions. Here, we attempted to delineate the fluorination limits of first-row transition metals at a high pressure through first-principles swarm-intelligence structure searching simulations. Besides reproducing the known compounds, our extensive search has resulted in a plethora of unreported compounds: CrF
, MnF
, FeF
, FeF
, FeF
, and CoF
, indicating that the application of pressure achieves not only the fluorination limit (
, hexafluoride) but also the long-sought bulky tetrafluorides. Our current results provide a significant step forward towards a comprehensive understanding of the fluorination limit of first-row transition metals.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d1cp04446j</identifier><identifier>PMID: 34985073</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Chemical bonds ; Chemical synthesis ; First principles ; Fluorination ; Fluorine ; Metal fluorides ; Metals ; Oxidation ; Stoichiometry ; Transition metals ; Valence</subject><ispartof>Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (3), p.1736-1742</ispartof><rights>Copyright Royal Society of Chemistry 2022</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c315t-b3b7e3097dc629159fbce122adf1d16cacaa86c5fecf4ebbce54454e5b9e55c53</citedby><cites>FETCH-LOGICAL-c315t-b3b7e3097dc629159fbce122adf1d16cacaa86c5fecf4ebbce54454e5b9e55c53</cites><orcidid>0000-0001-7086-4259 ; 0000-0002-7618-8690 ; 0000-0003-3083-472X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/34985073$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Lin, Jianyan</creatorcontrib><creatorcontrib>Yang, Qiuping</creatorcontrib><creatorcontrib>Li, Xing</creatorcontrib><creatorcontrib>Zhang, Xiaohua</creatorcontrib><creatorcontrib>Li, Fei</creatorcontrib><creatorcontrib>Yang, Guochun</creatorcontrib><title>Pressure-stabilized hexafluorides of first-row transition metals</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>Fluorine chemistry was demonstrated to show the importance of stretching the limits of chemical synthesis, oxidation state, and chemical bonding at ambient conditions. Thus far, the highest fluorine stoichiometry of a neutral first-row transition-metal fluoride is five, in VF
and CrF
. Pressure can stabilize new stoichiometric compounds that are inaccessible at ambient conditions. Here, we attempted to delineate the fluorination limits of first-row transition metals at a high pressure through first-principles swarm-intelligence structure searching simulations. Besides reproducing the known compounds, our extensive search has resulted in a plethora of unreported compounds: CrF
, MnF
, FeF
, FeF
, FeF
, and CoF
, indicating that the application of pressure achieves not only the fluorination limit (
, hexafluoride) but also the long-sought bulky tetrafluorides. Our current results provide a significant step forward towards a comprehensive understanding of the fluorination limit of first-row transition metals.</description><subject>Chemical bonds</subject><subject>Chemical synthesis</subject><subject>First principles</subject><subject>Fluorination</subject><subject>Fluorine</subject><subject>Metal fluorides</subject><subject>Metals</subject><subject>Oxidation</subject><subject>Stoichiometry</subject><subject>Transition metals</subject><subject>Valence</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNpdkEtLxDAUhYMozji68QdIwY0I1aR5tNk5jG8GnIWuS5reYIa2GZMWH7_e6IyzcHUO3I_D5UPomOALgqm8rIleYcaYWO6gMWGCphIXbHfbczFCByEsMcaEE7qPRpTJguOcjtHVwkMIg4c09Kqyjf2COnmFD2WawXlbQ0icSYz1oU-9e096r7pge-u6pIVeNeEQ7ZkYcLTJCXq5vXme3afzp7uH2XSeakp4n1a0yoFimddaZJJwaSoNJMtUbUhNhFZaqUJobkAbBlU8csY4A15J4FxzOkFn692Vd28DhL5sbdDQNKoDN4QyE0RIgSXJInr6D126wXfxu0hlUVkuChqp8zWlvQvBgylX3rbKf5YElz9ey2syW_x6fYzwyWZyqFqot-ifSPoNrP1z0g</recordid><startdate>20220119</startdate><enddate>20220119</enddate><creator>Lin, Jianyan</creator><creator>Yang, Qiuping</creator><creator>Li, Xing</creator><creator>Zhang, Xiaohua</creator><creator>Li, Fei</creator><creator>Yang, Guochun</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-7086-4259</orcidid><orcidid>https://orcid.org/0000-0002-7618-8690</orcidid><orcidid>https://orcid.org/0000-0003-3083-472X</orcidid></search><sort><creationdate>20220119</creationdate><title>Pressure-stabilized hexafluorides of first-row transition metals</title><author>Lin, Jianyan ; Yang, Qiuping ; Li, Xing ; Zhang, Xiaohua ; Li, Fei ; Yang, Guochun</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c315t-b3b7e3097dc629159fbce122adf1d16cacaa86c5fecf4ebbce54454e5b9e55c53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Chemical bonds</topic><topic>Chemical synthesis</topic><topic>First principles</topic><topic>Fluorination</topic><topic>Fluorine</topic><topic>Metal fluorides</topic><topic>Metals</topic><topic>Oxidation</topic><topic>Stoichiometry</topic><topic>Transition metals</topic><topic>Valence</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lin, Jianyan</creatorcontrib><creatorcontrib>Yang, Qiuping</creatorcontrib><creatorcontrib>Li, Xing</creatorcontrib><creatorcontrib>Zhang, Xiaohua</creatorcontrib><creatorcontrib>Li, Fei</creatorcontrib><creatorcontrib>Yang, Guochun</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lin, Jianyan</au><au>Yang, Qiuping</au><au>Li, Xing</au><au>Zhang, Xiaohua</au><au>Li, Fei</au><au>Yang, Guochun</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Pressure-stabilized hexafluorides of first-row transition metals</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2022-01-19</date><risdate>2022</risdate><volume>24</volume><issue>3</issue><spage>1736</spage><epage>1742</epage><pages>1736-1742</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>Fluorine chemistry was demonstrated to show the importance of stretching the limits of chemical synthesis, oxidation state, and chemical bonding at ambient conditions. Thus far, the highest fluorine stoichiometry of a neutral first-row transition-metal fluoride is five, in VF
and CrF
. Pressure can stabilize new stoichiometric compounds that are inaccessible at ambient conditions. Here, we attempted to delineate the fluorination limits of first-row transition metals at a high pressure through first-principles swarm-intelligence structure searching simulations. Besides reproducing the known compounds, our extensive search has resulted in a plethora of unreported compounds: CrF
, MnF
, FeF
, FeF
, FeF
, and CoF
, indicating that the application of pressure achieves not only the fluorination limit (
, hexafluoride) but also the long-sought bulky tetrafluorides. Our current results provide a significant step forward towards a comprehensive understanding of the fluorination limit of first-row transition metals.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>34985073</pmid><doi>10.1039/d1cp04446j</doi><tpages>7</tpages><orcidid>https://orcid.org/0000-0001-7086-4259</orcidid><orcidid>https://orcid.org/0000-0002-7618-8690</orcidid><orcidid>https://orcid.org/0000-0003-3083-472X</orcidid></addata></record> |
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| ispartof | Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (3), p.1736-1742 |
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| source | Royal Society of Chemistry:Jisc Collections:Royal Society of Chemistry Read and Publish 2022-2024 (reading list) |
| subjects | Chemical bonds Chemical synthesis First principles Fluorination Fluorine Metal fluorides Metals Oxidation Stoichiometry Transition metals Valence |
| title | Pressure-stabilized hexafluorides of first-row transition metals |
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