Dataset Information

Superconductivity in Ca10(Ir4As8)(Fe2As2)5 with Square-Planar Coordination of Iridium.

ABSTRACT: We report the unprecedented square-planar coordination of iridium in the iron iridium arsenide Ca(10)(Ir(4)As(8))(Fe(2)As(2))5. This material experiences superconductivity at 16 K. X-ray photoemission spectroscopy and first-principles band calculation suggest Ir(II) oxidation state, which yields electrically conductive Ir(4)As(8) layers. Such metallic spacer layers are thought to enhance the interlayer coupling of Fe(2)As(2), in which superconductivity emerges, thus offering a way to control the superconducting transition temperature.

SUBMITTER: Kudo K

PROVIDER: S-EPMC3813930 | biostudies-literature | 2013 Oct

REPOSITORIES: biostudies-literature

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Superconductivity in Ca10(Ir4As8)(Fe2As2)5 with Square-Planar Coordination of Iridium.

Kudo Kazutaka K Mitsuoka Daisuke D Takasuga Masaya M Sugiyama Yuki Y Sugawara Kento K Katayama Naoyuki N Sawa Hiroshi H Kubo Hiroaki S HS Takamori Kenta K Ichioka Masanori M Fujii Tatsuo T Mizokawa Takashi T Nohara Minoru M

Scientific reports 20131031

We report the unprecedented square-planar coordination of iridium in the iron iridium arsenide Ca(10)(Ir(4)As(8))(Fe(2)As(2))5. This material experiences superconductivity at 16 K. X-ray photoemission spectroscopy and first-principles band calculation suggest Ir(II) oxidation state, which yields electrically conductive Ir(4)As(8) layers. Such metallic spacer layers are thought to enhance the interlayer coupling of Fe(2)As(2), in which superconductivity emerges, thus offering a way to control the ...[more]

PMID: 24173038

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Project description:Among Earth-abundant catalyst systems, iron-carbene intermediates that perform C-C bond forming reactions such as cyclopropanation of olefins and C-H functionalization via carbene insertion are rare. Detailed descriptions of the possible electronic structures for iron-carbene bonds are imperative to obtain better mechanistic insights and enable rational catalyst design. Here, we report the first square-planar iron-carbene complex (MesPDPPh)Fe(CPh2), where [MesPDPPh]2- is the doubly deprotonated form of [2,6-bis(5-(2,4,6-trimethylphenyl)-3-phenyl-1H-pyrrol-2-yl)pyridine]. The compound was prepared via reaction of the disubstituted diazoalkane N2CPh2 with (MesPDPPh)Fe(thf) and represents a rare example of a structurally characterized, paramagnetic iron-carbene complex. Temperature-dependent magnetic susceptibility measurements and applied-field Mössbauer spectroscopic studies revealed an orbitally near-degenerate S = 1 ground state with large unquenched orbital angular momentum resulting in high magnetic anisotropy. Spin-Hamiltonian analysis indicated that this S = 1 spin system has uniaxial magnetic properties arising from a ground MS = ±1 non-Kramers doublet that is well-separated from the MS = 0 sublevel due to very large axial zero-field splitting (D = -195 cm-1, E/D = 0.02 estimated from magnetic susceptibility data). This remarkable electronic structure gives rise to a very large, positive magnetic hyperfine field of more than +60 T for the 57Fe nucleus along the easy magnetization axis observed by Mössbauer spectroscopy. Computational analysis with complete active space self-consistent field (CASSCF) calculations provides a detailed electronic structure analysis and confirms that (MesPDPPh)Fe(CPh2) exhibits a multiconfigurational ground state. The majority contribution originates from a configuration best described as a singlet carbene coordinated to an intermediate-spin FeII center with a (dxy)2{(dxz),(dz2)}3(dyz)1(dx2-y2)0 configuration featuring near-degenerate dxz and dz2 orbitals.

Dataset Information

Superconductivity in Ca10(Ir4As8)(Fe2As2)5 with Square-Planar Coordination of Iridium.

Publications

Superconductivity in Ca10(Ir4As8)(Fe2As2)5 with Square-Planar Coordination of Iridium.

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