Selective substitution of Cr in CaFe4As3 and its effect on the spin density wave

Iliya Todorov; Duck Young Chung; Helmut Claus; Kenneth E. Gray; Qing'an Li; John Schleuter; Thomas Bakas; Alexios P. Douvalis; Matthias Gutmann; Mercouri G. Kanatzidis

doi:10.1021/cm1012679

Selective substitution of Cr in CaFe₄As₃ and its effect on the spin density wave

Iliya Todorov, Duck Young Chung, Helmut Claus, Kenneth E. Gray, Qing'an Li, John Schleuter, Thomas Bakas, Alexios P. Douvalis, Matthias Gutmann, Mercouri G. Kanatzidis

Northwestern University

Research output: Contribution to journal › Article

7 Citations (Scopus)

Abstract

Single crystals of CaCr_0.84Fe_3.16As₃, a Cr substituted analog of CaFe₄As₃, were grown from Sn flux and characterized with single crystal neutron diffraction. CaCr _0.84Fe_3.16As₃ crystallizes in the orthorhombic space group Pnma with a three-dimensional framework, where Fe, Cr, and As form a covalent channel-like network with Ca²⁺ cations residing in the channels. CaCr_0.84Fe_3.16As₃ has a unit cell of a = 12.057(4) Å, b = 3.7374(13) Å, and c = 11.694(3) Å, as determined by room temperature single crystal neutron diffraction (R₁ = 0.0747, wR₂ = 0.1825). Structural data was also collected at 10 K. The single crystal neutron data showed that Cr selectively occupies a particular metal site, Fe(4). The antiferromagnetic transition associated with spin density wave (SDW) in the parent compound is preserved and shifts from 96 to 103 K with the selective Cr doping. Mössbauer, magnetic, and electrical resistivity measurements are reported.

Original language	English
Pages (from-to)	4996-5002
Number of pages	7
Journal	Chemistry of Materials
Volume	22
Issue number	17
DOIs	https://doi.org/10.1021/cm1012679
Publication status	Published - Sep 14 2010

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)
Materials Chemistry

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Selective substitution of Cr in CaFe₄As₃ and its effect on the spin density wave. / Todorov, Iliya; Chung, Duck Young; Claus, Helmut; Gray, Kenneth E.; Li, Qing'an; Schleuter, John; Bakas, Thomas; Douvalis, Alexios P.; Gutmann, Matthias; Kanatzidis, Mercouri G.

In: Chemistry of Materials, Vol. 22, No. 17, 14.09.2010, p. 4996-5002.

Research output: Contribution to journal › Article

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abstract = "Single crystals of CaCr0.84Fe3.16As3, a Cr substituted analog of CaFe4As3, were grown from Sn flux and characterized with single crystal neutron diffraction. CaCr 0.84Fe3.16As3 crystallizes in the orthorhombic space group Pnma with a three-dimensional framework, where Fe, Cr, and As form a covalent channel-like network with Ca2+ cations residing in the channels. CaCr0.84Fe3.16As3 has a unit cell of a = 12.057(4) {\AA}, b = 3.7374(13) {\AA}, and c = 11.694(3) {\AA}, as determined by room temperature single crystal neutron diffraction (R1 = 0.0747, wR2 = 0.1825). Structural data was also collected at 10 K. The single crystal neutron data showed that Cr selectively occupies a particular metal site, Fe(4). The antiferromagnetic transition associated with spin density wave (SDW) in the parent compound is preserved and shifts from 96 to 103 K with the selective Cr doping. M{\"o}ssbauer, magnetic, and electrical resistivity measurements are reported.",

author = "Iliya Todorov and Chung, {Duck Young} and Helmut Claus and Gray, {Kenneth E.} and Qing'an Li and John Schleuter and Thomas Bakas and Douvalis, {Alexios P.} and Matthias Gutmann and Kanatzidis, {Mercouri G.}",

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AU - Chung, Duck Young

AU - Claus, Helmut

AU - Gray, Kenneth E.

AU - Li, Qing'an

AU - Schleuter, John

AU - Bakas, Thomas

AU - Douvalis, Alexios P.

AU - Gutmann, Matthias

AU - Kanatzidis, Mercouri G.

PY - 2010/9/14

Y1 - 2010/9/14

N2 - Single crystals of CaCr0.84Fe3.16As3, a Cr substituted analog of CaFe4As3, were grown from Sn flux and characterized with single crystal neutron diffraction. CaCr 0.84Fe3.16As3 crystallizes in the orthorhombic space group Pnma with a three-dimensional framework, where Fe, Cr, and As form a covalent channel-like network with Ca2+ cations residing in the channels. CaCr0.84Fe3.16As3 has a unit cell of a = 12.057(4) Å, b = 3.7374(13) Å, and c = 11.694(3) Å, as determined by room temperature single crystal neutron diffraction (R1 = 0.0747, wR2 = 0.1825). Structural data was also collected at 10 K. The single crystal neutron data showed that Cr selectively occupies a particular metal site, Fe(4). The antiferromagnetic transition associated with spin density wave (SDW) in the parent compound is preserved and shifts from 96 to 103 K with the selective Cr doping. Mössbauer, magnetic, and electrical resistivity measurements are reported.

AB - Single crystals of CaCr0.84Fe3.16As3, a Cr substituted analog of CaFe4As3, were grown from Sn flux and characterized with single crystal neutron diffraction. CaCr 0.84Fe3.16As3 crystallizes in the orthorhombic space group Pnma with a three-dimensional framework, where Fe, Cr, and As form a covalent channel-like network with Ca2+ cations residing in the channels. CaCr0.84Fe3.16As3 has a unit cell of a = 12.057(4) Å, b = 3.7374(13) Å, and c = 11.694(3) Å, as determined by room temperature single crystal neutron diffraction (R1 = 0.0747, wR2 = 0.1825). Structural data was also collected at 10 K. The single crystal neutron data showed that Cr selectively occupies a particular metal site, Fe(4). The antiferromagnetic transition associated with spin density wave (SDW) in the parent compound is preserved and shifts from 96 to 103 K with the selective Cr doping. Mössbauer, magnetic, and electrical resistivity measurements are reported.

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