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The small ionic radii of Fe ions typically result in coordination numbers of 4 or 6 in stable Fe\u2010bearing ionic compounds. While 8\u2010coordinated Fe has been observed in highly compressed oxides, the pursuit of hypercoordinated Fe still faces significant challenges due to the complexity of synthesizing the anticipated compound with another suitable anion. Through first\u2010principles simulation and advanced crystal structure prediction methods, we predict that an orthorhombic phase of FeF\n                    <jats:sub>3<\/jats:sub>\n                    with exclusively 8\u2010coordinated Fe is energetically stable above 18\u2005GPa\u2014a pressure more feasibly achieved compared to oxides. Inspired by this theoretical result, we conducted extensive experiments using a laser\u2010heated diamond anvil cell technique to investigate the crystal structures of FeF\n                    <jats:sub>3<\/jats:sub>\n                    at high\u2010pressure conditions. We successfully synthesized the predicted orthorhombic phase of FeF\n                    <jats:sub>3<\/jats:sub>\n                    at 46\u2005GPa, as confirmed by\n                    <jats:italic>in situ<\/jats:italic>\n                    experimental X\u2010ray diffraction data. This work establishes a new ionic compound featuring rare 8\u2010coordinated Fe in a simple binary Fe\u2010bearing system and paves the way for discovering Fe hypercoordination in similar systems.\n                  <\/jats:p>","DOI":"10.1002\/anie.202319320","type":"journal-article","created":{"date-parts":[[2024,1,18]],"date-time":"2024-01-18T22:42:45Z","timestamp":1705617765000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Observation of Iron with Eight Coordination in Iron Trifluoride under High Pressure"],"prefix":"10.1002","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6100-4900","authenticated-orcid":false,"given":"Wencheng","family":"Lu","sequence":"first","affiliation":[{"name":"Key Laboratory of Material Simulation Methods &amp; Software of Ministry of Education, College of Physics Jilin University  Changchun 130012 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Siyu","family":"Liu","sequence":"additional","affiliation":[{"name":"State key laboratory of superhard materials College of Physics Jilin University  Changchun 130012 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mi","family":"Zhou","sequence":"additional","affiliation":[{"name":"Key Laboratory of Material Simulation Methods &amp; Software of Ministry of Education, College of Physics Jilin University  Changchun 130012 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongbo","family":"Wang","sequence":"additional","affiliation":[{"name":"State key laboratory of superhard materials College of Physics Jilin University  Changchun 130012 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2332-115X","authenticated-orcid":false,"given":"Guangtao","family":"Liu","sequence":"additional","affiliation":[{"name":"Key Laboratory of Material Simulation Methods &amp; Software of Ministry of Education, College of Physics Jilin University  Changchun 130012 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hanyu","family":"Liu","sequence":"additional","affiliation":[{"name":"Key Laboratory of Material Simulation Methods &amp; Software of Ministry of Education, College of Physics Jilin University  Changchun 130012 China"},{"name":"State key laboratory of superhard materials College of Physics Jilin University  Changchun 130012 China"},{"name":"International Center of Future Science Jilin University  Changchun 130012 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yanming","family":"Ma","sequence":"additional","affiliation":[{"name":"Key Laboratory of Material Simulation Methods &amp; Software of Ministry of Education, College of Physics Jilin University  Changchun 130012 China"},{"name":"State key laboratory of superhard materials College of Physics Jilin University  Changchun 130012 China"},{"name":"International Center of Future Science Jilin University  Changchun 130012 China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,3,14]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja01360a004"},{"key":"e_1_2_7_2_1","volume-title":"Advanced Inorganic Chemistry","author":"Cotton M. 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