{
  "abstract": "Lithium-nitrogen-hydrogen (Li-N-H) materials are promising for hydrogen storage, solid-state batteries, and lithium-mediated ammonia synthesis, yet their local structures and proton dynamics remain poorly understood because of compositional disorder and limited sensitivity of conventional diffraction methods. Here, we combine multinuclear solid-state nuclear magnetic resonance spectroscopy (1H, 7Li, 14N, and 15N ssNMR) with first-principles calculations to resolve the atomic environments and dynamics of Li3N, LiNH2, and Li1+xNH2-x (. 7Li NMR and density functional theory calculations identify distinct lithium sites in coexisting α- and β-Li3N phases and in tetragonal LiNH2. 1H and 15N NMR, together with 1H-detected 14N spectroscopy, reveal two distinct domains in synthesized lithium-rich Li1+xNH2-x that are not resolved by laboratory X-ray diffraction. Comparison with calculated NMR parameters assigns these domains to LiNH2 and Li2NH, respectively. Variable-temperature 1H-1H exchange spectroscopy shows that correlations between the two domains arise predominantly from spin diffusion rather than interdomain proton exchange, indicating nanoscale structural heterogeneity within a solid solution. Local proton motion occurs within the Li2NH environment and is restricted in the LiNH­2 domains. These results establish a molecular-level relationship between local structure and proton mobility in Li-N-H materials, providing insights relevant to hydrogen storage, solid-state batteries, and ammonia synthesis.",
  "abstract_shown": true,
  "affiliations": [
    "Magnetic Resonance Research Center, Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, Nijmegen, Netherlands, 6525 AJ",
    "Theoretical & Computational Chemistry, Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, Nijmegen, Netherlands, 6525 AJ",
    "Institute of Science and Technology Austria, Am Campus 1, Klosterneuburg, Austria, 3400",
    "Department of Solid State Chemistry, Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, Nijmegen, Netherlands, 6525 AJ",
    "Department of Physics",
    "University of Warwick"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 9,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Ruipeng Luo"
    },
    {
      "affs": [
        0
      ],
      "name": "Jennifer S. Gómez"
    },
    {
      "affs": [
        1
      ],
      "name": "Tom Speelman"
    },
    {
      "affs": [
        2
      ],
      "name": "Benjamin Tatman"
    },
    {
      "affs": [
        3
      ],
      "name": "Paul Tinnemans"
    },
    {
      "affs": [
        4,
        5
      ],
      "name": "Dinu Iuga"
    },
    {
      "affs": [
        1
      ],
      "name": "Gilles A. de Wijs"
    },
    {
      "affs": [
        0
      ],
      "name": "Arno P. M. Kentgens"
    },
    {
      "affs": [
        0
      ],
      "name": "Evan Wenbo Zhao"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5hgfmhmehdrm7.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010120/v1",
  "fulltext_url": null,
  "id": "5hgfmhmehdrm7",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010120/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|Hydrogen Storage and Materials"
    ]
  ],
  "openalex": "W7221073979",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010120/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-08",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/5hgfmhmehdrm7.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:22Z",
      "native_id": "10.26434/chemrxiv.15010120",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010120/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Hydrogen Storage and Materials",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Solid-state NMR and first-principle calculations reveal the structure and dynamics of Li-N-H materials",
  "title_text": "Solid-state NMR and first-principle calculations reveal the structure and dynamics of Li-N-H materials",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/5hgfmhmehdrm7",
  "venue": "ChemRxiv",
  "versions": []
}