{
  "abstract": "Layered sodium transition-metal (TM) oxides, Na$_x$TMO$_2$, are among the most promising sodium-ion positive electrode materials, yet their Na/vacancy orderings, layer stacking sequences, and cooperative Jahn--Teller distortions are known only for a few single-TM compounds. We compile the Na/vacancy orderings reported in earlier studies into a single library of 41 unique orderings and apply this uniformly to five single-TM and all ten Na$_x$TM$_{0.5}$TM$'_{0.5}$O$_2$ oxides (TM = Ti, Mn, Fe, Co, Ni), screening more than 120,000 structures with machine-learning interatomic potentials prior to 1,025 accurate first-principles calculations. The phase diagrams explain the observed O3/P3/O1 sequences and voltages, and the O3-to-P3 competition hinges on ordering energies of a few meV per atom that scalar descriptors, such as the cationic potential and the interlayer-slab distance, miss. Our extensive analysis reveals that the redox couples form a nearly partner-independent ladder, Ti$^{3+/4+}$ $<$ Mn$^{3+/4+}$ $<$ Co$^{3+/4+}$ $<$ Ni$^{2+/3+}$ $<$ Fe$^{3+/4+}$, explaining pristine charge transfer and the oxidation sequence. Van Vleck analysis of every TMO$_6$ octahedron reveals that TM mixing suppresses the cooperative Jahn--Teller distortions of Mn$^{3+}$ and Ni$^{3+}$ through charge transfer to Jahn--Teller-inactive states or dilution of Jahn--Teller-active centers. We formulate an energy-density-versus-strain map that yields a design rule: a high-voltage couple without Jahn--Teller strain, which Mn$^{4+}$/Ni$^{2+}$ charge transfer realizes in Na$_x$Mn$_{0.5}$Ni$_{0.5}$O$_2$, the most practical composition. We release the ordering-resolved dataset as a training set for subsequent training of accurate machine-learning interatomic potentials.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.30591",
  "author_total": 4,
  "authors": [
    {
      "name": "Yunyeong Choi"
    },
    {
      "name": "Hasindhi H. Lokuge"
    },
    {
      "name": "Joshua D. Bocarsly"
    },
    {
      "name": "Pieremanuele Canepa"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6z7syskw4d6ag.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.30591",
  "fulltext_url": null,
  "id": "6z7syskw4d6ag",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.30591",
  "language": null,
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "2208|Advancements in Battery Materials"
    ]
  ],
  "openalex": "W7223276557",
  "pdf_url": "https://arxiv.org/pdf/2610.30591",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-26",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/6z7syskw4d6ag.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:35:35Z",
      "native_id": "2610.30591",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.30591"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Decoding Composition-Structure-Performance Relations in Sodium Layered Oxide Positive Electrode Materials",
  "title_text": "Decoding Composition-Structure-Performance Relations in Sodium Layered Oxide Positive Electrode Materials",
  "type": "preprint",
  "updated_at": "2026-10-30T12:35:35Z",
  "url": "https://research.draconitic.com/paper/6z7syskw4d6ag",
  "venue": "arXiv",
  "versions": []
}