Exploration of Low-Crystalline NiPd(CN)4 by Ab Initio Global Structure Search
8 affiliations
- 1School of Information Science, JAIST, Asahidai 1-1, Nomi, Ishikawa, Japan, 923-1292
- 2Department of Chemistry, Faculty of Science, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka, Japan, 819-0395
- 3Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Japan, 980-8577
- 4Center for Basic Research on Materials, National Institute for Materials Science (NIMS, 1-1 Namiki, Tsukuba, Ibaraki, Japan, 305-0044
- 5Institute for Integrated Radiation and Nuclear Science, Kyoto University, 2-1010 Asahodai Nishii, Kumatori, Sennan-gun, Osaka, Japan, 590-0494
- 6Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee, DC, Australia, 2232
- 7Center for Advanced Scientific Computing, JAIST, Asahidai 1-1, Nomi, Ishikawa, Japan, 923-1292
- 8Graduate Major in Materials and Information Sciences, Institute of Science Tokyo, 2-12-1-S6-22 Ookayama, Meguro-ku, Tokyo, Japan, 152-8550
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 .
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BibTeX
@misc{fujimaru2026exploration,
title = {{Exploration of Low-Crystalline NiPd(CN)4 by Ab Initio Global Structure Search}},
author = {Ryunosuke Fujimaru and Yuudai Iwai and Haruka Yoshino and Hitoshi Miyasaka and Koji Kimoto and Yusuke Nambu and Maxim Avdeev and Kenta Hongo and Ryo Maezono and Masaaki Ohba and Ryo Ohtani and Tom Ichibha},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15009181/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009181/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Exploration of Low-Crystalline NiPd(CN)4 by Ab Initio Global Structure Search
AU - Ryunosuke Fujimaru
AU - Yuudai Iwai
AU - Haruka Yoshino
AU - Hitoshi Miyasaka
AU - Koji Kimoto
AU - Yusuke Nambu
AU - Maxim Avdeev
AU - Kenta Hongo
AU - Ryo Maezono
AU - Masaaki Ohba
AU - Ryo Ohtani
AU - Tom Ichibha
PY - 2026
DA - 2026/09/21
PB - ChemRxiv
DO - 10.26434/chemrxiv.15009181/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009181/v1
AB - 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 .
ER -