{
  "abstract": "Ammonia (NH$_3$) absorption drives LiBH$_4\\cdot x$NH$_3$ through a re-entrant ``solid--liquid--solid'' transition: LiBH$_4\\cdot$NH$_3$ is a well-defined solid ammoniate, compositions near LiBH$_4\\cdot 2$NH$_3$ are liquid-like or partially liquefied, whereas LiBH$_4\\cdot 3$NH$_3$ returns to a more rigid non-liquid ammoniate state. However, the microscopic origin of this unintuitive response remains a long-lasting mystery. Here, we uncover its mechanism. Cross-database analysis identifies borohydrides as a particularly state-diverse and composition-responsive material family. Structure prediction and ab initio molecular simulations reveal that increasing NH$_3$ loading increases the direct Li--N coordination number while progressively decreasing BH$_4^-$-associated contacts in the local Li environment. Near $x \\approx 2$, these contributions are most balanced among the simulated compositions, and the sampled Li--N/N$\\cdots$B coordination landscape is broadest. Further ammoniation produces Li--N-dominant coordination and slower BH$_4^-$/NH$_3$ contact renewal, accompanying recovery of a more rigid ammoniate state. Pressure--composition isotherm, $^1$H and $^{11}$B nuclear magnetic resonance, and Raman measurements support this non-monotonic state evolution and associated BH$_4^-$/NH$_3$ reorganization. These findings transform ammonia-induced liquefaction from an empirical phase anomaly into a competition between native-network disruption, mixed-coordination frustration, and ligand-built network reconstruction, providing a framework for chemically switching between transport-favouring fluidity and stability-favouring rigidity in hydrogen-rich materials.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2608.01266",
  "author_total": 10,
  "authors": [
    {
      "name": "Qian Wang"
    },
    {
      "name": "Zixin Xu"
    },
    {
      "name": "Ryuhei Sato"
    },
    {
      "name": "Yiming Lu"
    },
    {
      "name": "Hiroki Miyaoka"
    },
    {
      "name": "Takayuki Ichikawa"
    },
    {
      "name": "Eric Jianfeng Cheng"
    },
    {
      "name": "Shin-ichi Orimo"
    },
    {
      "name": "Fangqin Guo"
    },
    {
      "name": "Hao Li"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4s577whkqsxjs.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2608.01266",
  "fulltext_url": null,
  "id": "4s577whkqsxjs",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2608.01266",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "2505|Hydrogen Storage and Materials"
    ]
  ],
  "openalex": "W7172399292",
  "pdf_url": "https://arxiv.org/pdf/2608.01266",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-08",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/4s577whkqsxjs.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:27:54Z",
      "native_id": "2608.01266",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2608.01266"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Why Ammoniated Lithium Borohydrides Liquefy and Resolidify?",
  "title_text": "Why Ammoniated Lithium Borohydrides Liquefy and Resolidify?",
  "type": "preprint",
  "updated_at": "2026-11-05T15:20:56Z",
  "url": "https://research.draconitic.com/paper/4s577whkqsxjs",
  "venue": "arXiv",
  "versions": []
}