{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,27]],"date-time":"2026-10-27T22:34:59Z","timestamp":1793140499061,"version":"4.5.0"},"reference-count":38,"publisher":"Wiley","issue":"32","license":[{"start":{"date-parts":[[2015,7,1]],"date-time":"2015-07-01T00:00:00Z","timestamp":1435708800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Angew Chem Int Ed"],"published-print":{"date-parts":[[2015,8,3]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The inclusion of Hg among the transition metals is readily debated. Recently, molecular HgF<jats:sub>4<\/jats:sub> was synthesized in a low\u2010temperature noble gas but the potential of Hg to form compounds beyond a +2 oxidation state in a stable solid remains unresolved. We propose high\u2010pressure techniques to prepare unusual oxidation states of Hg\u2010based compounds. Using an advanced structure search algorithm and first\u2010principles electronic structure calculations, we find that under high pressure Hg in Hg\uf8ffF compounds transfers charge from the d\u2005orbitals to the F, thus behaving as a transition metal. Oxidizing Hg to +4 and +3 yielded the thermodynamically stable compounds HgF<jats:sub>4<\/jats:sub> and HgF<jats:sub>3<\/jats:sub>. The former consists of HgF<jats:sub>4<\/jats:sub> planar molecules, a typical geometry for d<jats:sup>8<\/jats:sup> metal centers. HgF<jats:sub>3<\/jats:sub> is metallic and ferromagnetic owing to the d<jats:sup>9<\/jats:sup> configuration of Hg, with a large gap between its partially occupied and unoccupied bands under high pressure.<\/jats:p>","DOI":"10.1002\/anie.201503870","type":"journal-article","created":{"date-parts":[[2015,7,1]],"date-time":"2015-07-01T23:47:59Z","timestamp":1435794479000},"page":"9280-9283","source":"Crossref","is-referenced-by-count":47,"title":["Mercury under Pressure acts as a Transition Metal: Calculated from First Principles"],"prefix":"10.1002","volume":"54","author":[{"given":"Jorge","family":"Botana","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaoli","family":"Wang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chunju","family":"Hou","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dadong","family":"Yan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haiqing","family":"Lin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yanming","family":"Ma","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mao\u2010sheng","family":"Miao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2015,7]]},"reference":[{"key":"e_1_2_2_1_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200703710"},{"key":"e_1_2_2_1_3","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200703710"},{"key":"e_1_2_2_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/ed085p1182"},{"key":"e_1_2_2_3_2","volume-title":"IUPAC Compendium of Chemical terminology","author":"McNaught A. D.","year":"1997"},{"key":"e_1_2_2_4_2","volume-title":"Chemistry of the Elements","author":"Greenwood N. N.","year":"1984"},{"key":"e_1_2_2_5_2","volume-title":"Advanced Inorganic Chemistry","author":"Cotton F. A.","year":"1999"},{"key":"e_1_2_2_6_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00430a020"},{"key":"e_1_2_2_7_2","doi-asserted-by":"publisher","DOI":"10.1051\/jcp\/1979760630"},{"key":"e_1_2_2_8_2","doi-asserted-by":"publisher","DOI":"10.1002\/zaac.19865400912"},{"key":"e_1_2_2_9_2","doi-asserted-by":"publisher","DOI":"10.1021\/ic702384y"},{"key":"e_1_2_2_10_2","doi-asserted-by":"publisher","DOI":"10.1039\/b315019d"},{"key":"e_1_2_2_11_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(99)00147-5"},{"key":"e_1_2_2_12_2","doi-asserted-by":"publisher","DOI":"10.1039\/B203585E"},{"key":"e_1_2_2_13_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200802233"},{"key":"e_1_2_2_13_3","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200802233"},{"key":"e_1_2_2_14_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200401130"},{"key":"e_1_2_2_15_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199308611"},{"key":"e_1_2_2_15_3","doi-asserted-by":"publisher","DOI":"10.1002\/ange.19931050639"},{"key":"e_1_2_2_16_2","doi-asserted-by":"publisher","DOI":"10.1021\/ic00088a012"},{"key":"e_1_2_2_17_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.82.094116"},{"key":"e_1_2_2_18_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.106.015503"},{"key":"e_1_2_2_19_2","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms1566"},{"key":"e_1_2_2_20_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.106.145501"},{"key":"e_1_2_2_21_2","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1754"},{"key":"e_1_2_2_22_2","doi-asserted-by":"publisher","DOI":"10.1038\/nature06442"},{"key":"e_1_2_2_23_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja308490a"},{"key":"e_1_2_2_24_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.458517"},{"key":"e_1_2_2_25_2","doi-asserted-by":"publisher","DOI":"10.1002\/zaac.19332100307"},{"key":"e_1_2_2_26_2","unstructured":"\u00a0"},{"key":"e_1_2_2_27_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-3697(66)90104-1"},{"key":"e_1_2_2_28_2","doi-asserted-by":"publisher","DOI":"10.1002\/pssb.200409074"},{"key":"e_1_2_2_29_2","doi-asserted-by":"publisher","DOI":"10.1039\/b904204k"},{"key":"e_1_2_2_30_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.2187006"},{"key":"e_1_2_2_31_2","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3773(20010803)40:15<2742::AID-ANIE2742>3.0.CO;2-X"},{"key":"e_1_2_2_31_3","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3757(20010803)113:15<2816::AID-ANGE2816>3.0.CO;2-D"},{"key":"e_1_2_2_32_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja051442j"},{"key":"e_1_2_2_33_2","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/19\/11\/116206"},{"key":"e_1_2_2_34_2","doi-asserted-by":"publisher","DOI":"10.1002\/zaac.19905880110"}],"container-title":["Angewandte Chemie International Edition"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fanie.201503870","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/anie.201503870","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,16]],"date-time":"2023-10-16T05:30:16Z","timestamp":1697434216000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/anie.201503870"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,7]]},"references-count":38,"journal-issue":{"issue":"32","published-print":{"date-parts":[[2015,8,3]]}},"alternative-id":["10.1002\/anie.201503870"],"URL":"https:\/\/doi.org\/10.1002\/anie.201503870","archive":["Portico"],"relation":{},"ISSN":["1433-7851","1521-3773"],"issn-type":[{"value":"1433-7851","type":"print"},{"value":"1521-3773","type":"electronic"}],"subject":[],"published":{"date-parts":[[2015,7]]}}}