{
  "abstract": "Most design principles for superionic conductors (SICs) are derived from known SICs and evaluated on static structures, which can miss transport enabled by finite-temperature framework motion. Both limitations are particularly severe for Na-oxides, a low-cost, stable chemistry with only a few known SIC frameworks. Here we establish a Na-oxide design principle that links local Na-site geometry to framework dynamics using chemical substitution and compositional modification strategies. Using molecular dynamics simulations with a Na-oxide-specialized machine-learning interatomic potential, we screen all 8,504 Na-oxides in the Materials Project and identify six superionic frameworks, four of them previously unreported. The highest extrapolated room-temperature conductivity reaches 29 mS cm -1 . We identify a finite-temperature Na-site size window of 1.2–1.5 Å that favors Na hopping and show that the framework motion required to access this window depends on the initial geometry: larger-amplitude libration opens initially small sites, whereas smaller-amplitude libration preserves initially larger sites. Thus, stronger framework motion is not universally favorable for ion transport. Furthermore, we show that libration is governed by polyhedral connectivity and can be tuned through Na content and cation substitution within a fixed framework. Our findings extend Na-oxide design principles from static structure to framework dynamics and indicate that frameworks overlooked at their default compositions can become conductive once the framework dynamics are tuned.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Materials Science and Engineering",
    "Korea Advanced Institute of Science and Technology (KAIST)",
    "Institute for Battery Research Innovation",
    "Seoul National University (SNU)",
    "School of Mechanical Engineering",
    "Korea University",
    "School of Smart Mobility"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 9,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Hyeon-Jong Lee"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Jae-Seung Kim"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "You-Yeob Song"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Minjun Kwon"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Seungyong Shin"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Jiwon Seo"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Heeju Park"
    },
    {
      "affs": [
        4,
        5,
        6
      ],
      "name": "KyuJung Jun"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Dong-Hwa Seo"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/cpwakm70n98j6.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009573/v1",
  "fulltext_url": null,
  "id": "cpwakm70n98j6",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009573/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2208|Advanced Battery Materials and Technologies"
    ]
  ],
  "openalex": "W7214602637",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009573/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-28",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/cpwakm70n98j6.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:21Z",
      "native_id": "10.26434/chemrxiv.15009573",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009573/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Chemical tuning of framework libration as a design principle for Na-oxide superionic conductors",
  "title_text": "Chemical tuning of framework libration as a design principle for Na-oxide superionic conductors",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:21Z",
  "url": "https://research.draconitic.com/paper/cpwakm70n98j6",
  "venue": "ChemRxiv",
  "versions": []
}