Compounds with the Skutterudite Type Crystal Structure. III. Structural Data for Arsenides and Antimonides.

Kjekshus, Arne; Rakke, Trond; Rundqvist, Stig; Østvold, Terje; Bjørseth, Alf; Powell, D. L.

doi:10.3891/acta.chem.scand.28a-0099

Cited by 147 publications

(66 citation statements)

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“…Binary skutterudite-type compounds are formed with all nine possible combinations of the elements Co, Rh, Ir with P, As and Sb (Kjekshus & Rakke, 1974;and references therein). In these compounds all nearneighbour interactions can be rationalized as twoelectron bonds consistent with their diamagnetic and semiconducting behaviour (Hulliger, 1961).…”

Section: Bondingmentioning

confidence: 99%

LaFe₄P₁₂ with filled CoAs₃-type structure and isotypic lanthanoid–transition metal polyphosphides

Jeitschko¹,

Braun²

1977

Acta Crystallogr B Struct Sci

572

288

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The new compound LaFe4Pl2 was prepared by reaction of LaP and Fe powders with red P in evacuated silica tubes. Single crystals of LaFe4P~2 were obtained by reaction of the elemental components in molten Sn. They are cubic, space group Im3, a = 7.832 A, Z = 2. The structure was determined from single-crystal counter data by Patterson and Fourier methods and refined to R = 0.028 for 193 unique structure factors. It represents a new structural type which can be derived from the CoA% and WAlj2-type structures by filling the (somewhat distorted) icosahedral and octahedral voids with La and Fe atoms respectively. The P atoms are coordinated by two Fe and two P atoms forming a distorted tetrahedron augmented by a La atom outside one face of that tetrahedron. In the polyanionic IFe4Pj2 ]3-framework the P-P bonding distances are somewhat expanded, to accommodate the large La 3÷ cation, which in turn has shorter La-P distances than would be expected from the La-P distances in LaP, LaP 2, and LaP 5. The new compounds LnFe4P~2 (Ln = Ce, Pr, Nd, Sm, Eu), LnRu4P~2 (Ln = La, Ce, Pr, Nd, Eu), and LnOs4P.2 (Ln = La, Ce, Pr, Nd) are isotypic with LaFe4P~2. Their lattice constants indicate valencies IV and II for Ce and Eu, respectively, in the compounds. In CeFe4P~2 the polyanion I FeP 31-is isoelectronic and isostructural with CoP 3.

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Section: Bondingmentioning

confidence: 99%

LaFe₄P₁₂ with filled CoAs₃-type structure and isotypic lanthanoid–transition metal polyphosphides

Jeitschko¹,

Braun²

1977

Acta Crystallogr B Struct Sci

572

288

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“…They have the general formula BX 3 , where B is a transition metal element such as Fe, Co, Rh or Ir and X is a pnictogen such as P, As or Sb (see Fig. 1a) [5][6][7] ; they typically crystallize in cubic space group Im 3 (#204) with two B 4 X 12 formula units and two large empty cages per unit cell. The B ions are in the 8c (1/4, 1/4, 1/4) site and the X ions are in the 24g (0, y, z) site with yB0.15 and zB0.…”

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confidence: 99%

A large family of filled skutterudites stabilized by electron count

et al. 2015

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The Zintl concept is important in solid-state chemistry to explain how some compounds that combine electropositive and main group elements can be stable at formulas that at their simplest level do not make any sense. The electronegative elements in such compounds form a polyatomic electron-accepting molecule inside the solid, a 'polyanion', that fills its available energy states with electrons from the electropositive elements to obey fundamental electroncounting rules. Here we use this concept to discover a large family of filled skutterudites based on the group 9 transition metals Co, Rh, and Ir, the alkali, alkaline-earth, and rare-earth elements, and Sb 4 polyanions. Forty-three new filled skutterudites are reported, with 63 compositional variations-results that can be extended to the synthesis of hundreds of additional new compounds. Many interesting electronic and magnetic properties can be expected in future studies of these new compounds.

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“…We find that the optimized lattice parameter of the primitive cell is 8.493Å, corresponding to the position of free energy minimum. This value is 6% larger than the experimental lattice parameter of IrSb 3 [32], which is realistic considering that the Bi atom has a larger atomic radius than the Sb atom.…”

Section: Crystal Structure and Optimized Lattice Parametermentioning

confidence: 65%

Tunable topological quantum states in three- and two-dimensional materials

2015

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We review our theoretical advances in tunable topological quantum states in three-and twodimensional materials with strong spin-orbital couplings. In three-dimensional systems, we propose a new tunable topological insulator, bismuth-based skutterudites in which topological insulating states can be induced by external strains. The orbitals involved in the topological band-inversion process are the d-and p-orbitals, unlike typical topological insulators such as Bi 2 Se 3 and BiTeI, where only the p-orbitals are involved in the band-inversion process. Owing to the presence of large d-electronic states, the electronic interaction in our proposed topological insulator is much stronger than that in other conventional topological insulators. In two-dimensional systems, we investigated 3d-transition-metal-doped silicene. Using both an analytical model and first-principles Wannier interpolation, we demonstrate that silicene decorated with certain 3d transition metals such as vanadium can sustain a stable quantum anomalous Hall effect. We also predict that the quantum valley Hall effect and electrically tunable topological states could be realized in certain transition-metal-doped silicenes where the energy band inversion occurs. These findings provide realistic materials in which topological states could be arbitrarily controlled.

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Compounds with the Skutterudite Type Crystal Structure. III. Structural Data for Arsenides and Antimonides.

Cited by 147 publications

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LaFe₄P₁₂ with filled CoAs₃-type structure and isotypic lanthanoid–transition metal polyphosphides

LaFe₄P₁₂ with filled CoAs₃-type structure and isotypic lanthanoid–transition metal polyphosphides

A large family of filled skutterudites stabilized by electron count

Tunable topological quantum states in three- and two-dimensional materials

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Compounds with the Skutterudite Type Crystal Structure. III. Structural Data for Arsenides and Antimonides.

Cited by 147 publications

References 0 publications

LaFe4P12 with filled CoAs3-type structure and isotypic lanthanoid–transition metal polyphosphides

LaFe4P12 with filled CoAs3-type structure and isotypic lanthanoid–transition metal polyphosphides

A large family of filled skutterudites stabilized by electron count

Tunable topological quantum states in three- and two-dimensional materials

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LaFe₄P₁₂ with filled CoAs₃-type structure and isotypic lanthanoid–transition metal polyphosphides

LaFe₄P₁₂ with filled CoAs₃-type structure and isotypic lanthanoid–transition metal polyphosphides