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  4. Crystal Structure and Magnetic Properties of Two New Antiferromagnetic Spin Dimer Compounds; FeTe3O7X (X = Cl, Br)
 
research article

Crystal Structure and Magnetic Properties of Two New Antiferromagnetic Spin Dimer Compounds; FeTe3O7X (X = Cl, Br)

Zhang, Dong
•
Kremer, Reinhard K.
•
Lemmens, Peter
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2011
Inorganic Chemistry

Two new isostructural layered oxohalides FeTe3O7X (X = Cl, Br) were synthesized by chemical vapor transport reactions, and their crystal structures and magnetic properties were characterized by single-crystal X-ray diffraction, Raman spectroscopy, magnetic susceptibility and magnetization measurements, and also by density functional theory (DFT) calculations of the electronic structure and the spin exchange parameters. FeTe3O7X crystallizes in the monoclinic space group P2(1)/c with the unit cell parameters a = 10.7938(5), b = 7.3586(4), c = 10.8714(6) angstrom, beta = 111.041(5)degrees, Z = 4 for FeTe3O7CI, and a = 11.0339(10), b = 7.3643(10), c = 10.8892(10) angstrom, beta = 109.598(10)degrees, Z = 4 for FeTe3O7Br. Each compound has one unique Fe3+ ion coordinating a distorted [FeO5] trigonal bipyramid. Two such groups share edges to form [Fe2O8] dimers that are isolated from each other by Te4+ ions. The high-temperature magnetic properties of the compounds as well as spectroscopic investigations are consistent with an isolated antiferromagnetic spin dimer model with almost similar spin gaps of similar to 35 K for X = Cl and Br, respectively. However, deviations at low temperatures in the magnetic susceptibility and the magnetization data indicate that the dimers couple via an interdimer coupling. This interpretation is also supported by DFT calculations which indicate an interdimer exchange which amounts to 25% and 10% of the intradimer exchange for X = Cl and Br, respectively. The magnetic properties support the counterion character and a weak integration of halide ions into the covalent network similar to that in many other oxohalides.

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Type
research article
DOI
10.1021/ic202093s
Web of Science ID

WOS:000297782200067

Author(s)
Zhang, Dong
Kremer, Reinhard K.
Lemmens, Peter
Choi, Kwang-Yong
Liu, Jia
Whangbo, Myung-Hwan
Berger, Helmuth
Skourski, Yurii
Johnsson, Mats
Date Issued

2011

Published in
Inorganic Chemistry
Volume

50

Start page

12877

End page

12885

Subjects

Bilbao Crystallographic Server

•

Total-Energy Calculations

•

Bond-Valence Parameters

•

Wave Basis-Set

•

Raman-Scattering

•

Coordination Polyhedron

•

Clusters

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Metals

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Oxide

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Stereochemistry

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ICMP  
Available on Infoscience
June 12, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/81588
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