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

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)4996-5002
Number of pages7
JournalChemistry of Materials
Issue number17
StatePublished - Sep 14 2010

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Materials Chemistry


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