{
  "abstract": "Discovering new zeolitic imidazolate framework (ZIF) structures remains a major challenge because their assembly depends on the nature of the linker and synthesis conditions. Here, we introduce linker width as a design parameter for ZIF synthesis. We designed 4-substituted benzimidazole linkers with expanded width and combined them with smaller linkers in an adaptive machine-learning (ML) high-throughput strategy. This adaptive discovery scheme yielded nine new mixed-linker ZIFs, including six adopting the previously unrealized bcv topology. Single-crystal structural analysis reveals ordered linker distributions in which the wider 4-substituted benzimidazolate linkers code for the formation of 10-membered-ring needed for the apertures of the bcv cage. Comparison with representative mixed-linker ZIFs further identifies the width of linkers and the extension ratio as steric descriptors of topology selection. These results establish chemically interpretable design principles for mixed-linker ZIF assembly and demonstrate how linker design coupled with ML-guided synthesis can access unexplored regions of chemical space.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry",
    "California",
    "Departments of Chemistry and Chemical Engineering, and AIMATRY",
    "Tsinghua University"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Yen-hsu Lin",
      "orcid": "0009-0007-2870-536X"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Zichao Rong"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Mei-Yan Gao"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Sara Alnasser"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Omar M. Yaghi"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/3fxwftan7eby6.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008404/v1",
  "fulltext_url": null,
  "id": "3fxwftan7eby6",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008404/v1",
  "language": null,
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1604|Metal-Organic Frameworks: Synthesis and Applications"
    ]
  ],
  "openalex": "W7211904370",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008404/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-07",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/3fxwftan7eby6.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008404",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008404/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1604|Metal-Organic Frameworks: Synthesis and Applications",
      "subfield": "inorganic"
    }
  ],
  "title": "Adaptive Discovery of Uncharted Zeolitic Imidazolate Frameworks",
  "title_text": "Adaptive Discovery of Uncharted Zeolitic Imidazolate Frameworks",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/3fxwftan7eby6",
  "venue": "ChemRxiv",
  "versions": []
}