{
  "abstract": "Many metastable inorganic compounds exist only because a synthetic route delivers them, and database screening is poorly placed to find them. Topotactic ion exchange is such a route: at low temperature it swaps the mobile cation of a known parent for another, ideally while the framework stays intact, yet it is rarely assessed computationally before synthesis. We test whether a simple exchange-energy criterion, specified in advance and checked against independent calculations, can nominate a credible target. Computed with a machine-learned interatomic potential, the criterion reproduced the sign of 42 published DFT exchange enthalpies (36/36 for |∆H| ≥ 10 kJ mol−1) and selected Ag2MgSiO4, to be made from Na2MgSiO4 in molten AgNO3. Density functional theory gives an exchange energy of about −58 kJ mol−1 per Ag, within the ±10 kJ mol−1 window around three reported preparations of silver silicates and germanates from sodium parents in molten AgNO3, and an energy above the hull (0.038–0.042 eV atom−1) like that of known silver silicates. The Pna21 structure is dynamically stable in the harmonic approximation (0 K). Calculated Ag+ hop barriers are comparable to or lower than those of a reported Ag+ conductor, and the HSE06 gap, calibrated on one literature value, is about 3 eV, at the violet edge of the visible range. These are 0 K predictions; no synthesis was attempted, and the closest precedent is Ag2MnSiO4, so a single exchange experiment can confirm or refute them (incomplete exchange or changes in particle size and shape are reported in some precedents).",
  "abstract_shown": true,
  "affiliations": [
    "AI3"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Chulmin Pyo"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/bv3r3qzyjab3t.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009985/v1",
  "fulltext_url": null,
  "id": "bv3r3qzyjab3t",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009985/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",
      "2505|Machine Learning in Materials Science"
    ]
  ],
  "openalex": "W7220712503",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009985/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-06",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/bv3r3qzyjab3t.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:22Z",
      "native_id": "10.26434/chemrxiv.15009985",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009985/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Machine Learning in Materials Science",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Computational assessment, against criteria specified in advance, of a Na+/Ag+ ion-exchange route to Ag2MgSiO4, a predicted wurtzite-derived silver silicate",
  "title_text": "Computational assessment, against criteria specified in advance, of a Na+/Ag+ ion-exchange route to Ag2MgSiO4, a predicted wurtzite-derived silver silicate",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/bv3r3qzyjab3t",
  "venue": "ChemRxiv",
  "versions": []
}