Electron density analysis of the layered antiferromagnetic compound Cu{sub 2}(OH){sub 3}NO{sub 3}: Relationship with the magnetic interaction mechanism

doi:10.1103/PHYSREVB.73.1

Title: Electron density analysis of the layered antiferromagnetic compound Cu{sub 2}(OH){sub 3}NO{sub 3}: Relationship with the magnetic interaction mechanism

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Abstract

The electronic properties of the antiferromagnetic layer compound copper hydroxonitrate [Cu{sub 2}(OH){sub 3}NO{sub 3}] are investigated by high-resolution single-crystal x-ray diffraction at 114 K. A pseudoatomic multipolar model is used to reconstruct the experimental electron density (ED) distribution, whose quantitative analysis is performed through the quantum theory of atoms in molecules. The topological properties of the ED indicate indirect Cu{center_dot}{center_dot}{center_dot}Cu bonds mediated by the hydroxo and nitrate ions among the two-dimensional (2D) copper lattice. A mean charge transfer of 0.4 electrons from the copper atoms to the hydroxo groups and of 0.76 electrons to the nitrate ion is determined via numerical integration of the ED over the atomic basins. Low but nonetheless significant Cu-O partial covalent bonds do also exist. Interplane interaction pathways are furthermore localized and characterized.

Authors:

Pillet, Sebastien; Souhassou, Mohamed; Lecomte, Claude; Rabu, Pierre; Drillon, Marc; Massobrio, Carlo ^[1]; Institut de Physique et Chimie des Materiaux de Strasbourg, 23 rue du Loess, 67037 Strasbourg ^[2]

Laboratoire de Cristallographie et Modelisation des Materiaux Mineraux et Biologiques, LCM3B, UMR CNRS 7036, Universite Henri Poincare, Nancy I, Faculte des sciences, Boite Postale 239, 54506 Vandoeuvre-les-Nancy (France)
(France)

Publication Date:: Wed Mar 15 00:00:00 EST 2006

OSTI Identifier:: 20788002

Resource Type:: Journal Article

Resource Relation:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 73; Journal Issue: 11; Other Information: DOI: 10.1103/PhysRevB.73.115116; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIFERROMAGNETIC MATERIALS; ATOMS; CHEMICAL BONDS; COPPER; COPPER HYDROXIDES; COVALENCE; DISTRIBUTION; ELECTRON DENSITY; ELECTRON TRANSFER; ELECTRONS; EXCHANGE INTERACTIONS; IONS; LAYERS; MOLECULES; MONOCRYSTALS; NITRATES; TOPOLOGY; X-RAY DIFFRACTION

Citation Formats


                    Pillet, Sebastien, Souhassou, Mohamed, Lecomte, Claude, Rabu, Pierre, Drillon, Marc, Massobrio, Carlo, and Institut de Physique et Chimie des Materiaux de Strasbourg, 23 rue du Loess, 67037 Strasbourg. Electron density analysis of the layered antiferromagnetic compound Cu{sub 2}(OH){sub 3}NO{sub 3}: Relationship with the magnetic interaction mechanism.  United States: N. p., 2006. 
        Web.  doi:10.1103/PHYSREVB.73.1.

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                    Pillet, Sebastien, Souhassou, Mohamed, Lecomte, Claude, Rabu, Pierre, Drillon, Marc, Massobrio, Carlo, & Institut de Physique et Chimie des Materiaux de Strasbourg, 23 rue du Loess, 67037 Strasbourg. Electron density analysis of the layered antiferromagnetic compound Cu{sub 2}(OH){sub 3}NO{sub 3}: Relationship with the magnetic interaction mechanism.  United States.  doi:10.1103/PHYSREVB.73.1.

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                    Pillet, Sebastien, Souhassou, Mohamed, Lecomte, Claude, Rabu, Pierre, Drillon, Marc, Massobrio, Carlo, and Institut de Physique et Chimie des Materiaux de Strasbourg, 23 rue du Loess, 67037 Strasbourg. Wed .  
        "Electron density analysis of the layered antiferromagnetic compound Cu{sub 2}(OH){sub 3}NO{sub 3}: Relationship with the magnetic interaction mechanism".  United States.  
        doi:10.1103/PHYSREVB.73.1.

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@article{osti_20788002,

  title        = {Electron density analysis of the layered antiferromagnetic compound Cu{sub 2}(OH){sub 3}NO{sub 3}: Relationship with the magnetic interaction mechanism},

  author       = {Pillet, Sebastien and Souhassou, Mohamed and Lecomte, Claude and Rabu, Pierre and Drillon, Marc and Massobrio, Carlo and Institut de Physique et Chimie des Materiaux de Strasbourg, 23 rue du Loess, 67037 Strasbourg},

  abstractNote = {The electronic properties of the antiferromagnetic layer compound copper hydroxonitrate [Cu{sub 2}(OH){sub 3}NO{sub 3}] are investigated by high-resolution single-crystal x-ray diffraction at 114 K. A pseudoatomic multipolar model is used to reconstruct the experimental electron density (ED) distribution, whose quantitative analysis is performed through the quantum theory of atoms in molecules. The topological properties of the ED indicate indirect Cu{center_dot}{center_dot}{center_dot}Cu bonds mediated by the hydroxo and nitrate ions among the two-dimensional (2D) copper lattice. A mean charge transfer of 0.4 electrons from the copper atoms to the hydroxo groups and of 0.76 electrons to the nitrate ion is determined via numerical integration of the ED over the atomic basins. Low but nonetheless significant Cu-O partial covalent bonds do also exist. Interplane interaction pathways are furthermore localized and characterized.},

  doi          = {10.1103/PHYSREVB.73.1},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 11,

  volume       = 73,

  place        = {United States},

  year         = {Wed Mar 15 00:00:00 EST 2006},

  month        = {Wed Mar 15 00:00:00 EST 2006}

}

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DOI: 10.1103/PHYSREVB.73.1

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Polynuclear copper-lanthanide complexes with amino alcohol ligands. Syntheses, structures, and magnetic and spectroscopic studies of Cu{sup II}(bdmmp){sub 2}(H{sub 2}O), Pr{sup III}Cu{sup II}(bdmmp)(bdmmpH)({mu}-OH)(hfacac){sub 3}, [La{sup III}Cu{sup II}(bdmmp)(bdmmpH)({mu}-OH)(O{sub 2}CCF{sub 3}){sub 3}]{sub 2}, and Cu{sup II}{sub 4}(bdmmp){sub 2}({mu}{sub 4}-O)(O{sub 2}CCF{sub 3}){sub 4}, (bdmmpH = 2,6-bis[(dimethylamino)methyl]-4-methylphenol; hfacac = hexafluoroacetylacetonato)

Chen, L. ; Breeze, S.R. ; Rousseau, R.J. ; ... - Inorganic Chemistry

The syntheses of polynuclear copper(II)-lanthanide(III) complexes using the 2,6-bis[(dimethylamino)methyl]-4-methylphenolato ligand (bdmmp) have been investigated. The reaction of Cu(OCH{sub 3}){sub 2} with 2 equiv of bdmmpH in THF yields a mononuclear copper complex Cu(bdmmp){sub 2}(H{sub 2}O) (1), which subsequently reacts with 1 equiv of Pr(hfacac){sub 3} or La(O{sub 2}CCF{sub 3}){sub 3} (hfacac = hexafluoroacetylacetonato) to produce two heteronuclear complexes Pr{sup III}-Cu{sup II}(bdmmp)(bdmmpH)(OH)(hfacac){sub 3} (2) and [La{sup III}Cu{sup II}(bdmmp)(bdmmpH)(OH)(O{sub 2}CCF{sub 3}){sub 3}]{sub 2} (3). The reaction of Cu{sub 4}(bdmmp){sub 2}({mu}{sub 4}-O)(O{sub 2}CCF{sub 3}){sub 4} (4). The structures of compounds 1-4 have been determined by single-crystal X-ray diffraction analysis. The magnetic properties ofmore »« less
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Crystal structure and magnetic properties of Cu{sub 3}(TeO{sub 3}){sub 2}Br{sub 2}-a layered compound with a new Cu(II) coordination polyhedron

Becker, Richard ; Johnsson, Mats ; Kremer, Reinhard K. ; ... - Journal of Solid State Chemistry

The new compound Cu{sub 3}(TeO{sub 3}){sub 2}Br{sub 2} crystallizes in the monoclinic spacegroup C2/m. The unit cell parameters are a=9.3186(18)A, b=6.2781(9)A, c=8.1999(16)A, {beta}=107.39(2){sup o}, Z=2. The structure is solved from single crystal data, R{sub 1}=0.021. The new compound shows a layered structure where only weak van der Waals interactions connect the layers. There are two crystallographically different Cu(II) atoms; one having a square planar [CuO{sub 4}] coordination and one showing an unusual [CuO{sub 4}Br] trigonal bi-pyramidal coordination, the Br-ion is located in the equatorial plane. The Te(IV) atom has a tetrahedral [TeO{sub 3}E] coordination where E is the 5s{sup 2}more »« less
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New layered uranium(VI) molybdates: Synthesis and structure of (NH{sub 3}(CH{sub 2}){sub 3}NH{sub 3})(H{sub 3}O){sub 2}(UO{sub 2}){sub 3}(MoO{sub 4}){sub 5}, C(NH{sub 2}){sub 3}(UO{sub 2})(OH)(MoO{sub 4}), (C{sub 4}H{sub 12}N{sub 2})(UO{sub 2})(MoO{sub 4}){sub 2}, and (C{sub 5}H{sub 14}N{sub 2})(UO{sub 2})(MoO{sub 4}){sub 2}{center_dot}H{sub 2}O

Halasyamani, P.S. ; Francis, R.J. ; Walker, S.M. ; ... - Inorganic Chemistry

Single crystals of (NH{sub 3}(CH{sub 2}){sub 3}NH{sub 3})(H{sub 3}O){sub 2}(UO{sub 2}){sub 3}(MoO{sub 4}){sub 5} (1), C(NH{sub 2}){sub 3}(UO{sub 2})(OH)(MoO{sub 4}) (2), (C{sub 4}H{sub 12}N{sub 2})(UO{sub 2})(MoO{sub 4}){sub 2} (3) and (C{sub 5}H{sub 14}N{sub 2})(UO{sub 2})(MoO{sub 4}){sub 2}{center_dot}H{sub 2}O (4) have been synthesized hydrothermally by using UO{sub 2}(CH{sub 3}COO){sub 2}{center_dot}2H{sub 2}O, (NH{sub 4}){sub 2}Mo{sub 2}O{sub 7}, HF{sub (aq)}, H{sub 2}O, and the respective organic template. The materials have layered structures with anionic uranium molybdate sheets separated by cationic organic templates. Compound 1 has an unprecedented uranium molybdate topology, whereas 2 is structurally related to johannite, Cu[(UO{sub 2}){sub 2}(SO{sub 4}){sub 2}(OH){sub 2}](H{submore »« less
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Cu(HCO{sub 2})(NO{sub 3})(pyz) {pyz = pyrazine} : a mixed-anion compromise between 1D Cu(NO{sub 3}){sub 2}(pyz) and 3D Cu(HCO{sub 2}){sub 2}(pyz) that exhibits ferro- and antiferromagnetic interactions and long-range magnetic ordering.

Manson, J. L. ; Lancaster, T. ; Schlueter, J. A. ; ... - Inorg. Chem.

No abstract prepared.
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A novel nanomolecular organic-inorganic hybrid compound: Na{sub 2}[NH(CH{sub 2}CH{sub 2}OH){sub 3}]{sub 4}{l_brace}Mo{sub 36}O{sub 112}(OH{sub 2}){sub 14}[OHCH{sub 2}CH{sub 2}NH(CH{sub 2}CH{sub 2}OH){sub 2}]{sub 2}{r_brace}.nH{sub 2}O (n{approx}72) exhibiting a supramolecular one-dimensional chainlike structure

Liang Dadong ; Liu Shuxia ; Wang Chunling ; ... - Journal of Solid State Chemistry

A novel nanomolecular organic-inorganic hybrid compound, Na{sub 2}[NH(CH{sub 2}CH{sub 2}OH){sub 3}]{sub 4}{l_brace}Mo{sub 36}O{sub 112}(OH{sub 2}){sub 14} [OHCH{sub 2}CH{sub 2}NH(CH{sub 2}CH{sub 2}OH){sub 2}]{sub 2}{r_brace}.nH{sub 2}O (n{approx}72) (1), was synthesized in aqueous acidic medium with a high yield (85%) and characterized by single crystal X-ray crystallography, IR spectroscopy, {sup 1}H NMR, XRD and TG analysis. Compound 1 exhibits a supramolecular one-dimensional chainlike structure which consists of nanosized {l_brace}[Mo{sub 36}O{sub 112}(H{sub 2}O){sub 14}(HOC{sub 2}H{sub 4}){sub 2}NHC{sub 2}H{sub 4}OH]{sub 2}{r_brace}{sup 6-} anions ({l_brace}Mo{sub 36}(TEAH{sup +}){sub 2}{r_brace} for short) and cage-like dimers of TEAH{sup +} cations (TEAH{sup +}=protonated triethanolamine). In the {l_brace}Mo{sub 36}(TEAH{sup +}){sub 2}{r_brace}more »« less
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