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

Full Record
Other Related Research

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.

Copy to clipboard


                    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.

Copy to clipboard


                    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.

Copy to clipboard


                    
@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}

}

Copy to clipboard

Journal Article:

DOI: 10.1103/PHYSREVB.73.1

Other availability

Find in Google Scholar

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Similar records in OSTI.GOV collections:

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

Journal Article 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
DOI: 10.1016/j.jssc.2005.04.011
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

Journal Article 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
DOI: 10.1016/j.jssc.2006.10.041
Synthesis, crystal structure, infrared and Raman spectra of Sr{sub 4}Cu{sub 3}(AsO{sub 4}){sub 2}(AsO{sub 3}OH){sub 4}.3H{sub 2}O and Ba{sub 2}Cu{sub 4}(AsO{sub 4}){sub 2}(AsO{sub 3}OH){sub 3}

Journal Article Dordevic, Tamara ; Karanovic, Ljiljana - Journal of Solid State Chemistry

The two new compounds, Sr{sub 4}Cu{sub 3}(AsO{sub 4}){sub 2}(AsO{sub 3}OH){sub 4}.3H{sub 2}O (1) and Ba{sub 2}Cu{sub 4}(AsO{sub 4}){sub 2}(AsO{sub 3}OH){sub 3}(2), were synthesized under hydrothermal conditions. They represent previously unknown structure types and are the first compounds synthesized in the systems SrO/BaO-CuO-As{sub 2}O{sub 5}-H{sub 2}O. Their crystal structures were determined by single-crystal X-ray diffraction [space group C2/c, a=18.536(4) A, b=5.179(1) A, c=24.898(5) A, {beta}=93.67(3){sup o}, V=2344.0(8) A{sup 3}, Z=4 for 1; space group P4{sub 2}/n, a=7.775(1) A, c=13.698(3) A, V=828.1(2) A{sup 3}, Z=2 for 2]. The crystal structure of 1 is related to a group of compounds formed by Cu{supmore »« less
DOI: 10.1016/j.jssc.2008.07.025
Synthesis, crystal structure and magnetic properties of the open framework compound Co{sub 3}Te{sub 2}O{sub 2}(PO{sub 4}){sub 2}(OH){sub 4}

Journal Article Zimmermann, Iwan, E-mail: iwan.zimmermann@mmk.su.se ; Kremer, Reinhard K., E-mail: rekre@fkf.mpg.de ; Johnsson, Mats, E-mail: mats.johnsson@mmk.su.se - Journal of Solid State Chemistry

The new compound Co{sub 3}Te{sub 2}O{sub 2}(PO{sub 4}){sub 2}(OH){sub 4} was synthesized using hydrothermal techniques. It crystallizes in the monoclinic space group C2/m with the unit cell a=19.4317(10) A, b=6.0249(3) A, c=4.7788(2) A, {beta}=103.139(5){sup o}. The crystal structure is an open framework having chains of edge sharing [Co(1)O{sub 6}] octahedra. Other building blocks are [TeO{sub 3}(OH){sub 2}], [PO{sub 4}] and [Co({sub 2})O{sub 2}(OH){sub 4}] connected mainly via corner sharing. The -OH groups protrude into channels in the structure. The magnetic susceptibility measured from 2 to 300 K shows two broad anomalies at around 21 K and 4 K, respectively. Themore »« less
DOI: 10.1016/j.jssc.2011.09.023
Antiferromagnetic order in the ladder compound SrCu{sub 2}O{sub 3}: Cu-NMR/NQR measurements

Journal Article Ohsugi, S. ; Kitaoka, Y. ; Azuma, M. ; ... - Journal of Low Temperature Physics

The authors carried out the extensive Cu-nuclear magnetic and quadrupole resonance (NMR/NQR) experiments on the Zn(Ni)-doped ladder compound SrCu{sub 2}O{sub 3} (Sr123), Sr(Cu{sub 1{minus}x}M{sub x}){sub 2}O{sub 3} (M = Zn and Ni) with x {le} 0.02 and the La-doped Sr123, Sr{sub 1{minus}x}La{sub x}Cu{sub 2}O{sub 3} with {alpha} {le} 0.03. A spin-correlation length {xi}{sub s}/a (a: the lattice spacing between the Cu sites along the leg) of nonmagnetic impurity-induced staggered polarization (IISP) estimated from a quasi-one-dimensional (Q1D) IISP along the two legs in the 0.1--2% Zn-doped Sr123 was found to be independent of temperature (T) and scaled to an mean impuritymore »« less
DOI: 10.1023/A:1022532203832

Similar Records