{
  "abstract": "For poorly crystalline inorganic materials, it is often difficult to uniquely determine the crystal structure from diffraction measurements alone. In this study, we identified the crystal structure of a newly synthesized metal cyanide NiPd(CN) 4 by combining experiments with ab initio calculations. The observed powder X-ray diffraction pattern could not be explained by any previously reported analogous structures, while magnetization measurements indicated the presence of a finite local magnetic moment in the ground state. Using these experimental constraints as clues, we obtained a relaxed tilt structure with distorted square-planar coordination through heuristic structure modeling, and discovered a µ-bridged structure, in which Ni adopts a six-coordinate octahedral environment, through ab initio global structure search. The candidate structures were comprehensively validated through comparisons between theory and experiment for powder X-ray diffraction, Raman scattering, XAFS, STEM, and UV–vis spectroscopy, and the µ-bridged structure was found to reproduce the experimental results well. Based on these findings, we conclude that the µ-bridged structure is strongly suggested to be the realized structure of NiPd(CN) 4 .",
  "abstract_shown": true,
  "affiliations": [
    "School of Information Science, JAIST, Asahidai 1-1, Nomi, Ishikawa, Japan, 923-1292",
    "Department of Chemistry, Faculty of Science, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka, Japan, 819-0395",
    "Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Japan, 980-8577",
    "Center for Basic Research on Materials, National Institute for Materials Science (NIMS, 1-1 Namiki, Tsukuba, Ibaraki, Japan, 305-0044",
    "Institute for Integrated Radiation and Nuclear Science, Kyoto University, 2-1010 Asahodai Nishii, Kumatori, Sennan-gun, Osaka, Japan, 590-0494",
    "Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee, DC, Australia, 2232",
    "Center for Advanced Scientific Computing, JAIST, Asahidai 1-1, Nomi, Ishikawa, Japan, 923-1292",
    "Graduate Major in Materials and Information Sciences, Institute of Science Tokyo, 2-12-1-S6-22 Ookayama, Meguro-ku, Tokyo, Japan, 152-8550"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 12,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Ryunosuke Fujimaru",
      "orcid": "0009-0007-2454-8475"
    },
    {
      "affs": [
        1
      ],
      "name": "Yuudai Iwai"
    },
    {
      "affs": [
        2
      ],
      "name": "Haruka Yoshino"
    },
    {
      "affs": [
        2
      ],
      "name": "Hitoshi Miyasaka"
    },
    {
      "affs": [
        3
      ],
      "name": "Koji Kimoto"
    },
    {
      "affs": [
        4
      ],
      "name": "Yusuke Nambu"
    },
    {
      "affs": [
        5
      ],
      "name": "Maxim Avdeev"
    },
    {
      "affs": [
        6
      ],
      "name": "Kenta Hongo"
    },
    {
      "affs": [
        7
      ],
      "name": "Ryo Maezono"
    },
    {
      "affs": [
        1
      ],
      "name": "Masaaki Ohba"
    },
    {
      "affs": [
        1
      ],
      "name": "Ryo Ohtani"
    },
    {
      "affs": [
        0
      ],
      "name": "Tom Ichibha"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/26gre5fpk5rsh.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009181/v1",
  "fulltext_url": null,
  "id": "26gre5fpk5rsh",
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  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009181/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",
      "1604|Inorganic Chemistry and Materials"
    ]
  ],
  "openalex": "W7213952153",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009181/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-21",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/26gre5fpk5rsh.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:21Z",
      "native_id": "10.26434/chemrxiv.15009181",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009181/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1604|Inorganic Chemistry and Materials",
      "subfield": "inorganic"
    }
  ],
  "title": "Exploration of Low-Crystalline NiPd(CN)4 by Ab Initio Global Structure Search",
  "title_text": "Exploration of Low-Crystalline NiPd(CN)4 by Ab Initio Global Structure Search",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:21Z",
  "url": "https://research.draconitic.com/paper/26gre5fpk5rsh",
  "venue": "ChemRxiv",
  "versions": []
}