Long-range antiferromagnetic order in malonate-based compounds Na2M(H2C3O4)2·2H2O (M = Mn, Fe, Co, Ni)

Rousse, G.; Radtke, G.; Klein, Y.; Ahouari, H.

doi:10.1039/c5dt04527d

Title: Long-range antiferromagnetic order in malonate-based compounds Na₂M(H₂C₃O₄)₂·2H₂O (M = Mn, Fe, Co, Ni)

Abstract

In this work, the recently discovered metal-malonate compounds of formulae Na₂M(H₂C₃O₄)₂·2H₂O with M = Mn, Fe, Co, Ni are investigated for their magnetic properties. While the Cu-based material is a weak ferromagnet, all other members present antiferromagnetic interactions. Neutron powder diffraction experiments reveal the establishment of a long range magnetic order at low temperature in the Pbca Shubnikov magnetic group. The magnetic structures are characterized by antiferromagnetic layers perpendicular to [001]. These layers are stacked antiparallel (M = Fe) or parallel (M = Mn, Ni) in the (a, c) plane. Magnetic moments are collinear to b for the former and to c for the latter. The M = Co malonate exhibits a non-collinear magnetic structure intermediate between the two latter, with components along b and c. Density functional theory calculations indicate that the dominant magnetic interaction, J₁, occurs along a malonate group via a carboxylate and links two transition metals within the same layer, while other interactions (inter- or intra-layer) are much weaker, so that these compounds present the dominant characteristics of 2D-antiferromagnets.

Authors:

Rousse, G. ^[1]; Radtke, G. ^[2]; Klein, Y. ^[2]; Ahouari, H. ^[3]

Collège de France, Paris (France); Réseau sur le Stockage Electrochimique de l'Energie (RS2E) (France); Sorbonne Univ., Paris (France)
Sorbonne Univ., Paris (France)
Centre National de la Recherche Scientifique (CNRS), Amiens (France)

Publication Date:: Fri Dec 18 00:00:00 EST 2015

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Org.:: USDOE; Grand Equipement National de Calcul Intensif

OSTI Identifier:: 1324790

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Dalton Transactions

Additional Journal Information:: Journal Volume: 45; Journal Issue: 6; Journal ID: ISSN 1477-9226

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: ENGLISH

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Rousse, G., Radtke, G., Klein, Y., and Ahouari, H. Long-range antiferromagnetic order in malonate-based compounds Na2M(H2C3O4)2·2H2O (M = Mn, Fe, Co, Ni).  United States: N. p., 2015. 
Web.  doi:10.1039/c5dt04527d.

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                    Rousse, G., Radtke, G., Klein, Y., & Ahouari, H. Long-range antiferromagnetic order in malonate-based compounds Na2M(H2C3O4)2·2H2O (M = Mn, Fe, Co, Ni).  United States.  https://doi.org/10.1039/c5dt04527d

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                    Rousse, G., Radtke, G., Klein, Y., and Ahouari, H. Fri .  
"Long-range antiferromagnetic order in malonate-based compounds Na2M(H2C3O4)2·2H2O (M = Mn, Fe, Co, Ni)".  United States.  https://doi.org/10.1039/c5dt04527d.  https://www.osti.gov/servlets/purl/1324790.

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@article{osti_1324790,

  title        = {Long-range antiferromagnetic order in malonate-based compounds Na2M(H2C3O4)2·2H2O (M = Mn, Fe, Co, Ni)},

  author       = {Rousse, G. and Radtke, G. and Klein, Y. and Ahouari, H.},

  abstractNote = {In this work, the recently discovered metal-malonate compounds of formulae Na2M(H2C3O4)2·2H2O with M = Mn, Fe, Co, Ni are investigated for their magnetic properties. While the Cu-based material is a weak ferromagnet, all other members present antiferromagnetic interactions. Neutron powder diffraction experiments reveal the establishment of a long range magnetic order at low temperature in the Pbca Shubnikov magnetic group. The magnetic structures are characterized by antiferromagnetic layers perpendicular to [001]. These layers are stacked antiparallel (M = Fe) or parallel (M = Mn, Ni) in the (a, c) plane. Magnetic moments are collinear to b for the former and to c for the latter. The M = Co malonate exhibits a non-collinear magnetic structure intermediate between the two latter, with components along b and c. Density functional theory calculations indicate that the dominant magnetic interaction, J1, occurs along a malonate group via a carboxylate and links two transition metals within the same layer, while other interactions (inter- or intra-layer) are much weaker, so that these compounds present the dominant characteristics of 2D-antiferromagnets.},

  doi          = {10.1039/c5dt04527d},

  journal      = {Dalton Transactions},

  number       = 6,

  volume       = 45,

  place        = {United States},

  year         = {Fri Dec 18 00:00:00 EST 2015},

  month        = {Fri Dec 18 00:00:00 EST 2015}

}

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Generalized Gradient Approximation Made Simple
journal, October 1996

Neutron Diffraction Studies of the Molecular Compound [Co ₂ (bta)] _n (H ₄ bta =1,2,4,5-Benzenetetracarboxylic Acid): In the Quest of Canted Ferromagnetism
journal, October 2013

Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory
journal, August 1997

The quadratic-layer antiferromagnet
journal, January 1970

Crystal structures and magnetic properties of two- and three-dimensional malonato-bridged manganese( ii ) complexes
journal, January 2003

Malonic acid: a multi-modal bridging ligand for new architectures and properties on molecule-based magnets
journal, July 2003

Singlyanti-anti Carboxylate-Bridged Zig-Zag Chain Complexes from a Carboxylate-Containing Tridentate Schiff Base Ligand and M(hfac)2 [M = MnII, NiII, and CuII]: Synthesis, Crystal Structure, and Magnetic Properties
journal, March 1999

Novel Malonate-Containing Coordination Compounds with Ligands Having N- and NO-Donors: Synthesis, Structures, and Magnetic Properties
journal, January 2012

Synthesis of a metal–dicarboxylate hybrid with three dimensional Na–O–Cu connectivity: structure, magnetic property and controlled solid state thermolysis leading to CuO nanorod
journal, March 2005

Synthesis, structure and electrochemical properties of metal malonate Na2M(H2C3O4)2·nH2O (n = 0, 2) compounds and comparison with oxalate Na2M2(C2O4)3·2H2O compounds
journal, April 2015

Theoretical study of the magnetic order in $α$ -CoV $_{2}$ O $_{6}$
journal, January 2013

Electrical conductive coordination polymers
journal, January 2012

Hybrid porous solids past, present, future
journal, January 2008

Study of the [CaM(C3H2O4)2(H2O)4]·nH2O [M = Mn, Fe or Co (n = 0) and Ni (n = 2)] systems: synthesis, structure, spectroscopic and magnetic properties
journal, January 2000

Magneto−Structural Correlations in 2D and 3D Extended Structures of Manganese(II)−Malonate Systems
journal, February 2003

Magnetic Couplings in ${CsV}_{2} O_{5}$ : A New Picture
journal, April 2011

Representation analysis of magnetic structures
journal, January 1968

Marinite Li ₂ M(SO ₄ ) ₂ (M = Co, Fe, Mn) and Li ₁ Fe(SO ₄ ) ₂ : Model Compounds for Super-Super-Exchange Magnetic Interactions
journal, August 2013

Synthesis, Crystal Structure, and Magnetic Characterization of the Three-Dimensional Compound [Co ₂ (cbut)(H ₂ O) ₃ ] _n (H ₄ cbut = 1,2,3,4-Cyclobutanetetracarboxylic Acid)
journal, May 2014

Study of the Two-Dimensional [MM‘(C ₃ H ₂ O ₄ ) ₂ (H ₂ O) ₄ ] (M = Ba, Sr and M‘ = Cu, Mn) Systems: Synthesis, Structure, Magnetic Properties, and Thermal Decomposition
journal, June 1998

Reticular synthesis and the design of new materials
journal, June 2003

Magnetism in the (Co1−xFex)2(OH)2(C8H4O4) solid solutions: a combined neutron diffraction and magnetic measurements study
journal, January 2010

Synthesis, Structure, and Magnetic Properties of the NaCo X O ₄ F·2H ₂ O Phases Where X = S and Se
journal, August 2011

The Role of Order–Disorder Transitions in the Quest for Molecular Multiferroics: Structural and Magnetic Neutron Studies of a Mixed Valence Iron(II)–Iron(III) Formate Framework
journal, November 2012

Design of High-Dimensional Copper(II) Malonate Complexes with Exo-Polydentate N-Donor Ligands
journal, September 2003

Layered [BaM(C3H2O4)2(H2O)4] (M = Fe or Co) Complexes− Spectroscopic, Magnetic and Thermal Study
journal, August 2003

Interplay between Structural, Electronic, and Magnetic Degrees of Freedom in ${Sr}_{3} {Cr}_{2} O_{8}$
journal, July 2010

Formate-Based Magnetic Metal-Organic Frameworks Templated by Protonated Amines
journal, March 2010

Density functional approach for the magnetism of $β$ -TeVO $_{4}$
journal, March 2014

A profile refinement method for nuclear and magnetic structures
journal, June 1969

Functional Porous Coordination Polymers
journal, April 2004

Study of the Influence of the Bridge on the Magnetic Coupling in Cobalt(II) Complexes
journal, December 2009

Synthesis, structures and magnetic properties in 3d-electron-rich isostructural complexes based on chains with sole syn–anti carboxylate bridges
journal, January 2015

Magnetic Structure Analysis and Group Theory
journal, February 1971

Malonate-based copper(II) coordination compounds: ferromagnetic coupling controlled by dicarboxylates
journal, July 2003

Pseudopotentials for high-throughput DFT calculations
journal, January 2014

Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard $U$ Approach
journal, September 2006

A novel 3D malonato-bridged compound Cu(mal)(pz)2: synthesis, spectroscopy, crystal structure and magnetism
journal, September 2004

Linear response approach to the calculation of the effective interaction parameters in the $LDA + U$ method
journal, January 2005