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One promising pathway toward this goal is the development of defect\u2010free high\u2010voltage cathode materials via novel crystal engineered approaches. In response to this demand, the present study focuses on synthesizing LiCoPO<jats:sub>4<\/jats:sub>, which is a high\u2010voltage polyanionic compound, into nearly defect\u2010free structure and preferential orientation grown crystals via solvothermal method using ethylene glycol (EG) as surface energy control medium. Notably, ab initio molecular dynamics simulations and density functional theory calculations elucidate the role of interfacial energy variations induced by EG molecule interaction with particular crystal facets of LiCoPO<jats:sub>4<\/jats:sub> giving rise to the desired growth direction in comparison with hydrothermal method. In addition to solvent regulated crystal growth, Argon\u2010annealing alleviates the undesired charge transfer resistance on the crystal surface by eliminating EG residue and further reduces the anti\u2010site defect concentration, thereby engineering essentially highly ordered crystal structure. The novel LiCoPO<jats:sub>4<\/jats:sub> crystals are shown to possess nearly theoretical full discharge capacity (163.0 mAh g<jats:sup>\u22121<\/jats:sup> and 774.7\u00a0Wh kg<jats:sup>\u22121<\/jats:sup> at C\/10) and superior rate capability (151.6 mAh g<jats:sup>\u22121<\/jats:sup> and 716.9\u00a0Wh kg<jats:sup>\u22121<\/jats:sup> at 1 C), a truly unmatched functionality offering new high\u2010voltage cathode design possibilities.<\/jats:p>","DOI":"10.1002\/aenm.202404404","type":"journal-article","created":{"date-parts":[[2024,12,24]],"date-time":"2024-12-24T02:36:41Z","timestamp":1735007801000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Attaining Full Li\u2010Ion Storage Capacity in Nearly Defect\u2010free and Preferential Orientation Grown LiCoPO<sub>4<\/sub> Via ab initio Solvothermal Crystallization 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