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This approach often yields symmetric, weakly relaxed local minima that remain close to the parent lattice. Here, we show that this assumption can fail qualitatively for vacancies in many metal oxides. Rather than retaining a lattice-derived geometry with localized holes on oxygen sites, cation vacancies can drive extensive reconstruction, producing defect configurations in which the O\u2013O bonds and O\u2013O\u2013O chains become the preferred charge-compensation motifs. We combined the minima hopping (MH) structure prediction algorithm with machine-learned interatomic potentials (MLIPs), hybrid QM\/MM embedded-cluster calculations, and periodic density functional theory (DFT) calculations to investigate cation vacancies across a broad series of metal oxides. Our results show a clear oxidation-state-dependent trend. In the charge-neutral state, cation vacancies in oxides with formal oxidation states of +4 or higher favor reconstructed defect configurations containing O\u2013O bonds or O\u2013O\u2013O chains with bond lengths of approximately 1.4 \u00c5, lowering the defect formation energy by up to several electronvolts relative to the conventional structure. By contrast, in oxides with lower cation oxidation states, such reconstructions are generally unfavorable at charge neutrality but can become energetically more favorable at positive charge states. These findings define oxygen-bond formation as a general reconstruction pathway for cation vacancies in metal oxides and show that global structure searches are essential for predictive defect modeling beyond conventional lattice-derived local minima.<\/jats:p>","DOI":"10.1021\/jacs.6c15378","type":"journal-article","created":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T18:01:37Z","timestamp":1791396097000},"page":"44973-44983","source":"Crossref","is-referenced-by-count":0,"title":["Cation Vacancies with\nand without O\u2013O Dimerization:\nIdentifying Reconstructed Defect Configurations in Metal Oxides"],"prefix":"10.1021","volume":"148","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6869-7022","authenticated-orcid":true,"given":"Taifeng","family":"Liu","sequence":"first","affiliation":[{"name":"Henan University , , ,","place":["Kaifeng, P. R. China, 475004"]},{"name":"University College London , , 20 Gordon Street , ,","place":["London, United Kingdom, WC1H0AJ"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xingfan","family":"Zhang","sequence":"additional","affiliation":[{"name":"University College London , , 20 Gordon Street , ,","place":["London, United Kingdom, WC1H0AJ"]},{"name":"University of Basel , , Klingelbergstrasse 82 , ,","place":["Basel, Switzerland, CH-4056"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0474-1610","authenticated-orcid":true,"given":"Jamal","family":"Abdul Nasir","sequence":"additional","affiliation":[{"name":"University College London , , 20 Gordon Street , ,","place":["London, United Kingdom, WC1H0AJ"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qing","family":"Hou","sequence":"additional","affiliation":[{"name":"University College London , , 20 Gordon Street , ,","place":["London, United Kingdom, WC1H0AJ"]},{"name":"University of Shanghai for Science and Technology , , 580 Jungong Road , ,","place":["Shanghai, China, 200093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-3457-7581","authenticated-orcid":true,"given":"Liam","family":"Morgan","sequence":"additional","affiliation":[{"name":"University College London , , 20 Gordon Street , ,","place":["London, United Kingdom, WC1H0AJ"]},{"name":"STFC Daresbury Laboratory , , , ,","place":["Warrington, Cheshire, United Kingdom, WA4 4AD"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jingcheng","family":"Guan","sequence":"additional","affiliation":[{"name":"University College London , , 20 Gordon Street , ,","place":["London, United Kingdom, WC1H0AJ"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thomas","family":"Durrant","sequence":"additional","affiliation":[{"name":"STFC Daresbury Laboratory , , , ,","place":["Warrington, Cheshire, United Kingdom, WA4 4AD"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7524-4179","authenticated-orcid":true,"given":"You","family":"Lu","sequence":"additional","affiliation":[{"name":"STFC Daresbury Laboratory , , , ,","place":["Warrington, Cheshire, United Kingdom, WA4 4AD"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8747-3975","authenticated-orcid":true,"given":"Thomas W.","family":"Keal","sequence":"additional","affiliation":[{"name":"STFC Daresbury Laboratory , , , ,","place":["Warrington, Cheshire, United Kingdom, WA4 4AD"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2537-5082","authenticated-orcid":true,"given":"John","family":"Buckeridge","sequence":"additional","affiliation":[{"name":"London South Bank University , , 103 Borough Road , ,","place":["London, United Kingdom, SE1 OAA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3418-9043","authenticated-orcid":true,"given":"Scott M.","family":"Woodley","sequence":"additional","affiliation":[{"name":"University College London , , 20 Gordon Street , ,","place":["London, United Kingdom, WC1H0AJ"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Stefan","family":"Goedecker","sequence":"additional","affiliation":[{"name":"University of Basel , , Klingelbergstrasse 82 , ,","place":["Basel, Switzerland, CH-4056"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1341-1541","authenticated-orcid":true,"given":"C. Richard A.","family":"Catlow","sequence":"additional","affiliation":[{"name":"University College London , , 20 Gordon Street , ,","place":["London, United Kingdom, WC1H0AJ"]},{"name":"Cardiff University , , Park Place , ,","place":["Cardiff, United Kingdom, CF10 1AT"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0178-1147","authenticated-orcid":true,"given":"Alexey A.","family":"Sokol","sequence":"additional","affiliation":[{"name":"University College London , , 20 Gordon Street , ,","place":["London, United Kingdom, WC1H0AJ"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,7]]},"reference":[{"key":"2026102111101101200_cit1","doi-asserted-by":"publisher","first-page":"11848","DOI":"10.1021\/acs.chemrev.4c00185","article-title":"Defect Chemistry of\nTitanium Dioxide (Rutile). 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