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Data for Magneto-structural correlations in Ni^{2+}-halide ··· halide-Ni^{2+} chains

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Blackmore, William J. A., Curley, Samuel P.M., Williams, Robert C., Vaidya, Shroya, Singleton, John, Birnbaum, Serena, Ozarowski, Andrew, Schlueter, John, Chen, Yu-sheng, Gillon, Béatrice, Goukassov, Arsen, Kibalin, Iurii, Villa, Danielle, Villa, Jacqueline, Manson, Jamie and Goddard, Paul A. (2022) Data for Magneto-structural correlations in Ni^{2+}-halide ··· halide-Ni^{2+} chains. [Dataset]

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Abstract

We present the magnetic properties of a new family of S = 1 molecule-based magnets, NiF2(3,5-lut)4·2H2O and NiX2(3,5-lut)4, where X = HF2, Cl, Br, or I (lut = lutidine C7H9N). Upon creation of isolated Ni–X···X–Ni and Ni–F–H–F···F–H–F–Ni chains separated by bulky and nonbridging lutidine ligands, the effect that halogen substitution has on the magnetic properties of transition-metal-ion complexes can be investigated directly and in isolation from competing processes such as Jahn–Teller distortions. We find that substitution of the larger halide ions turns on increasingly strong antiferromagnetic interactions between adjacent Ni2+ ions via a novel through-space two-halide exchange. In this process, the X···X bond lengths in the Br and I materials are more than double the van der Waals radius of X yet can still mediate significant magnetic interactions. We also find that a simple model based on elongation/compression of the Ni2+ octahedra cannot explain the observed single-ion anisotropy in mixed-ligand compounds. We offer an alternative that takes into account the difference in the electronegativity of axial and equatorial ligands.

Item Type: Dataset
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
T Technology > TK Electrical engineering. Electronics Nuclear engineering
Divisions: Faculty of Science > Physics
Type of Data: .TXT and .DAT
Library of Congress Subject Headings (LCSH): Magnetic materials, Magnetic materials -- Magnetic properties, Ligands (Biochemistry) -- Research, Transition metal ions, Antiferromagnetism
Publisher: Physics, University of Warwick
Official Date: 17 January 2022
Dates:
DateEvent
18 November 2021Created
17 January 2022Available
17 January 2022Published
Status: Not Peer Reviewed
Publication Status: Published
Media of Output: .txt .dat
Access rights to Published version: Open Access
Copyright Holders: University of Warwick
Description:

Dataset contains .TXT and .DAT files
For detail information please refer Readme file

RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
681260H2020 European Research Councilhttp://dx.doi.org/10.13039/100010663
UNSPECIFIED[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
DMR-1157490National Science Foundationhttp://dx.doi.org/10.13039/100000001
DMR 1164477National Science Foundationhttp://dx.doi.org/10.13039/100000001
Science in 100 T[DOE] U.S. Department of Energyhttp://dx.doi.org/10.13039/100000015
NSF/CHE-1346572National Science Foundationhttp://dx.doi.org/10.13039/100000001
DE-AC02-06CH11357[DOE] U.S. Department of Energyhttp://dx.doi.org/10.13039/100000015
DMR-1703003National Science Foundationhttp://dx.doi.org/10.13039/100000001
DMR-2104167National Science Foundationhttp://dx.doi.org/10.13039/100000001
NSF/CHE-1827313National Science Foundationhttp://dx.doi.org/10.13039/100000001
UNSPECIFIEDFlorida Department of Statehttp://dx.doi.org/10.13039/100015013
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Contributors:
ContributionNameContributor ID
DepositorGoddard, Paul55678

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