{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Fu J"],"funding":["Natural Science Foundation of Beijing Municipality","\"Innovation Yongjiang 2035\" Key R&D Program","National Key R&D Program of China","National Natural Science Foundation of China","National Key Research and Development Program of China","Beijing Natural Science Foundation"],"pagination":["e202508835"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12322641"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["64(32)"],"pubmed_abstract":["Halide solid-state electrolytes (SSEs) are promising superionic conductors with high oxidative stability and ionic conductivity, making them attractive for all-solid-state lithium-ion batteries. However, most studies have focused on ion-stacking structures, overlooking the role of bond characteristics in ionic transport. Here, we investigate bond dynamics and the superionic transition (SIT) in bromide electrolyte, Li<sub>3</sub>InBr<sub>6</sub>, using synchrotron X-ray techniques and ab initio molecular dynamics (AIMD) simulations. We demonstrate that the SIT in halide SSEs is driven by a thermally induced transition in bonding character (ionic to covalent) rather than a change in crystal phase. AIMD simulations further reveal enhanced Li⁺ diffusion and collective anion motion at elevated "],"journal":["Angewandte Chemie (International ed. in English)"],"pubmed_title":["Chemical Bond Covalency in Superionic Halide Solid-State Electrolytes."],"pmcid":["PMC12322641"],"funding_grant_id":["JQ22028","2025Z063","22409103","22379127","2022YFB3506300","2024Z040","W2441017"],"pubmed_authors":["Liu J","Hu Y","Wang C","Hao X","Zhang S","Sun X","Su H","Kim JT","Duan H","Li W","Sham TK","Li X","Luo J","Wang S","Liang J","Fu J","Zhao F","Peng J"],"additional_accession":[]},"is_claimable":false,"name":"Chemical Bond Covalency in Superionic Halide Solid-State Electrolytes.","description":"Halide solid-state electrolytes (SSEs) are promising superionic conductors with high oxidative stability and ionic conductivity, making them attractive for all-solid-state lithium-ion batteries. However, most studies have focused on ion-stacking structures, overlooking the role of bond characteristics in ionic transport. Here, we investigate bond dynamics and the superionic transition (SIT) in bromide electrolyte, Li<sub>3</sub>InBr<sub>6</sub>, using synchrotron X-ray techniques and ab initio molecular dynamics (AIMD) simulations. We demonstrate that the SIT in halide SSEs is driven by a thermally induced transition in bonding character (ionic to covalent) rather than a change in crystal phase. AIMD simulations further reveal enhanced Li⁺ diffusion and collective anion motion at elevated ","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Aug","modification":"2026-03-27T17:14:18.974Z","creation":"2025-08-30T03:09:44.709Z"},"accession":"S-EPMC12322641","cross_references":{"pubmed":["40437811"],"doi":["10.1002/anie.202508835"]}}