Year: 2026
Type: preprint
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 .
Source: ChemRxiv
Institutions: Japan Advanced Institute of Science and Technology, Kyushu University, Tohoku University, Institute for Materials Research, Tohoku University, National Institute for Materials Science, Kyoto University, Institute for Integrated Radiation and Nuclear Science, Kyoto University, Australian Nuclear Science and Technology Organisation, Institute of Science Tokyo
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7213952153