Structure and magnetic properties of RE2Cu2Cd

Schappacher, Falko M.; Hermes, Wilfried; Pöttgen, Rainer

doi:10.1016/j.jssc.2008.10.033

Cited by 25 publications

(3 citation statements)

References 24 publications

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“…Thus, the ternary BaAu x Zn 13– x system (0 < x < 8) consists of a broad substitutional derivative of cubic BaZn 13 , as well as a closely related tetragonal phase . Numerous ternary examples of related intermetallic rare-earth-metal phases have also been reported. − …”

Section: Introductionmentioning

confidence: 99%

Y₃MnAu₅: Three Distinctive d-Metal Functions in an Intergrown Cluster Phase

et al. 2013

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The new Y(3)MnAu(5) intermetallic phase is obtained from the arc-melted elements in virtually quantitative yields after annealing at 1000 °C for ~3 d. Its remarkable structure [rhombohedral, R3, Z = 6; a = 8.489(1) Å, c = 18.144(2) Å] consists of a 2:1 cubic-close-packed intergrowth between edge-shared Mn-centered Au rhombohedra (Mn@Au(8)) with gold-centered antiprismatic (Au@Y(6)) clusters via a common gold network. Magnetic susceptibility (χ) data for Y(3)MnAu(5) were fitted by a Curie-Weiss law. The Curie constant indicates a large effective moment corresponding to nearly localized Mn spins S = 5/2, and the Weiss temperature demonstrates the dominance of ferromagnetic (FM) interactions. An antiferromagnetic (AFM) transition at T(N) = 75 K and a possible spin reorientation transition at 65 K were observed. Analysis of the χ data for T < T(N) suggests a planar noncollinear helical AFM structure that arises from competing AFM interactions between FM-aligned layers of spins in the ab-plane with a turn angle of 69° between the spins along the helix c-axis. A magnetic field-induced spin flop transition is observed below T(N). Spin-polarized LMTO-LSDA calculations indicate an ~2 eV splitting of the Mn 3d states and a metallic ground state, and their COHP analyses demonstrate that ~81% of the total Hamilton populations originate from heteroatomic polar Y-Au and Mn-Au bonding. The Mn 3d, Y 4d, and Au 5d characteristics are remarkably diverse: localized and magnetically polarized for Mn; reducing and cationic for Y; and relativistically strongly bonded and oxidizing for Au, bonding of the latter two being broadly delocalized.

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Section: Introductionmentioning

confidence: 99%

Y₃MnAu₅: Three Distinctive d-Metal Functions in an Intergrown Cluster Phase

et al. 2013

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“…Several rare-earth-metal(R)-based ternary cadmium compounds ( R – Tn –Cd; Tn = transition metal) have been reported recently. − Pd@ R 6 octahedra are the basic motifs in palladium-rich R 6 Pd 13 Cd 4 compounds whereas Tn -centered trigonal prisms of R atoms and Cd 4 tetrahedra are basic building blocks in R -rich ternary cadmium compounds R 23 Tn 7 Cd 4 and R 4 Tn Cd. , Less is known about A / Ae –Au–Cd systems, the only example being with Ca. , For CaAu, 11% of the Au is substituted by Cd in a disordered orthorhombic CrB structure, and a cubic CsCl structure type forms above 70% Cd . There are three more phases in the Ca–Au–Cd system.…”

Section: Introductionmentioning

confidence: 99%

Relativistic Effects and Gold Site Distributions: Synthesis, Structure, and Bonding in a Polar Intermetallic Na₆Cd₁₆Au₇

Samal

Corbett

2011

Inorg. Chem.

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Na(6)Cd(16)Au(7) has been synthesized via typical high-temperature reactions, and its structure refined by single crystal X-ray diffraction as cubic, Fm ̅3m, a = 13.589(1) Å, Z = 4. The structure consists of Cd(8) tetrahedral star (TS) building blocks that are face capped by six shared gold (Au2) vertexes and further diagonally bridged via Au1 to generate an orthogonal, three-dimensional framework [Cd(8)(Au2)(6/2)(Au1)(4/8)], an ordered ternary derivative of Mn(6)Th(23). Linear muffin-tin-orbital (LMTO)-atomic sphere approximation (ASA) electronic structure calculations indicate that Na(6)Cd(16)Au(7) is metallic and that ∼76% of the total crystal orbital Hamilton populations (-ICOHP) originate from polar Cd-Au bonding with 18% more from fewer Cd-Cd contacts. Na(6)Cd(16)Au(7) (45 valence electron count (vec)) is isotypic with the older electron-richer Mg(6)Cu(16)Si(7) (56 vec) in which the atom types are switched and bonding characteristics among the network elements are altered considerably (Si for Au, Cu for Cd, Mg for Na). The earlier and more electronegative element Au now occupies the Si site, in accord with the larger relativistic bonding contributions from polar Cd-Au versus Cu-Si bonds with the neighboring Cd in the former Cu positions. Substantial electronic differences in partial densities-of-states (PDOS) and COHP data for all atoms emphasize these. Strong contributions of nearby Au 5d(10) to bonding states without altering the formal vec are the likely origin of these effects.

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“…The comparatively more tightly bound alkaline-earth or rare-earth ( R ) metals usually produce significant modifications, in particular providing higher-symmetry phases with stronger cation bonding . Several ternary examples of related rare-earth metal analogues, most of which are rich in rare-earth metals, have also been reported. − …”

Section: Introductionmentioning

confidence: 99%

Taking Advantage of Gold’s Electronegativity in R₄Mn_3–xAu_10+x (R = Gd or Y; 0.2 ≤ x ≤ 1)

et al. 2014

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Ternary R 4 Mn 3−x Au 10+x (R = Gd or Y; 0.2 ≤ x ≤ 1) compounds have been synthesized and characterized using single-crystal X-ray diffraction. The structure is a ternary variant of orthorhombic Zr 7 Ni 10 (oC68, space group Cmca) and is isostructural with Ca 4 In 3 Au 10 . The structure contains layers of Mn-centered rectangular prisms of gold (Mn@Au 8 ), interbonded via Au atoms in the b-c plane, and stacked in a hexagonal close packed arrangement along the a direction. These layers are bonded via additional Mn atoms along the a direction. The rare-earth metals formally act as cations and fill the rest of the space. The structure could also be described as sinusoidal layers of gold atoms, which are interconnected through Au−Au bonds. The magnetic characteristics of both compounds reveal the presence of nearly localized Mn magnetic moments. Magnetization M measurements of Y 4 Mn 2.8 Au 10.2 versus temperature T and applied magnetic field H demonstrate the dominance of antiferromagnetic (AFM) interactions in this compound and indicate the occurrence of noncollinear AFM ordering at T N1 = 70 K and a spin reorientation transition at T N2 = 48 K. For the Gd analogue Gd 4 Mn 2.8 Au 10.2 , the M(H,T) data instead indicate the dominance of ferromagnetic interactions and suggest a ferrimagnetic transition at T C ≈ 70 K for which two potential ferrimagnetic structures are suggested. Linear muffin-tin orbital calculations on the stoichiometric composition "Y 4 Mn 3 Au 10 " using the local spin density approximation indicate a ∼1 eV splitting of the Mn 3d states with nearly filled majority spin states and partially filled minority spin states at the Fermi level resulting in approximately four unpaired electrons per Mn atom in the metallic ground state. The crystal orbital Hamilton population analyses demonstrate that ∼94% of the total Hamilton populations originate from Au−Au and polar Mn−Au and Y−Au bonding.

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Structure and magnetic properties of RE2Cu2Cd

Cited by 25 publications

References 24 publications

Y₃MnAu₅: Three Distinctive d-Metal Functions in an Intergrown Cluster Phase

Y₃MnAu₅: Three Distinctive d-Metal Functions in an Intergrown Cluster Phase

Relativistic Effects and Gold Site Distributions: Synthesis, Structure, and Bonding in a Polar Intermetallic Na₆Cd₁₆Au₇

Taking Advantage of Gold’s Electronegativity in R₄Mn_3–xAu_10+x (R = Gd or Y; 0.2 ≤ x ≤ 1)

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Structure and magnetic properties of RE2Cu2Cd

Cited by 25 publications

References 24 publications

Y3MnAu5: Three Distinctive d-Metal Functions in an Intergrown Cluster Phase

Y3MnAu5: Three Distinctive d-Metal Functions in an Intergrown Cluster Phase

Relativistic Effects and Gold Site Distributions: Synthesis, Structure, and Bonding in a Polar Intermetallic Na6Cd16Au7

Taking Advantage of Gold’s Electronegativity in R4Mn3–xAu10+x (R = Gd or Y; 0.2 ≤ x ≤ 1)

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Y₃MnAu₅: Three Distinctive d-Metal Functions in an Intergrown Cluster Phase

Y₃MnAu₅: Three Distinctive d-Metal Functions in an Intergrown Cluster Phase

Relativistic Effects and Gold Site Distributions: Synthesis, Structure, and Bonding in a Polar Intermetallic Na₆Cd₁₆Au₇

Taking Advantage of Gold’s Electronegativity in R₄Mn_3–xAu_10+x (R = Gd or Y; 0.2 ≤ x ≤ 1)