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

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:
; ; ; ; ;  [1];  [2]
  1. 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)
  2. (France)
Publication Date:
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.
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.
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.
@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}
}