Flux Synthesis and Crystal Structure Determination of the Colored Skutterudite Ir2Sn3Se3

Wu, Yueheng; Pielnhofer, Florian; Tragl, Samuel A.; Weihrich, Richard

doi:10.1002/zaac.201400623

Cited by 5 publications

(5 citation statements)

References 35 publications

(18 reference statements)

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“…Using this as a starting model, we are able to obtain an excellent fit of the model to the data. The resulting structure is in excellent agreement with recent single-crystal work that also found a trigonal distortion . The experimental trigonal unit cell is within 0.13% and 0.06% difference with the previously reported cubic and trigonal structures for IrSn 1.5 Se 1.5 , respectively. , Furthermore, SAED (not shown) does not indicate any doubling of the unit cell or any other ordering; hence, the unit cell and space group are well justified.…”

Section: Resultssupporting

confidence: 89%

“…The resulting structure is in excellent agreement with recent single-crystal work that also found a trigonal distortion . The experimental trigonal unit cell is within 0.13% and 0.06% difference with the previously reported cubic and trigonal structures for IrSn 1.5 Se 1.5 , respectively. , Furthermore, SAED (not shown) does not indicate any doubling of the unit cell or any other ordering; hence, the unit cell and space group are well justified. Crystallographic parameters are in Table S2.…”

Section: Resultssupporting

confidence: 89%

“…Calculations on Ir 2 Sn 3 Se 3 were run to further understand the electronic and transport properties, shown in Figure 9. The band structure in Figure 9a, with the associated Brillouin zone in Figure 9c, implies that despite the complex structure, Ir 2 Sn 3 Se 3 is a semiconductor, with a direct gap of ∼0.4 eV at the Γ point and a single valence band, in excellent agreement with the 0.43 eV gap determined by Yan et al 26 Ir-d and Se-p states contribute to the bands directly above and below the Fermi level, respectively. Such a simple band structure is unexpected from the structure, which warrants further investigation of the bands at the Γ point.…”

Section: ■ Introductionsupporting

confidence: 85%

“…Here we report the synthesis, structure, and physical properties of the pyrite phase IrSn 0.45 Se 1.55 , the skutterudite phase Ir 2 Sn 3 Se 3 , and the structurally distinct Ir 2 SnSe 5 . Ir 2 Sn 3 Se 3 has been previously reported, , though we expand the physical properties. To the authors’ knowledge, neither IrSn 0.45 Se 1.55 or Ir 2 SnSe 5 have been previously reported.…”

Section: Introductionmentioning

confidence: 97%

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Anion–Anion Bonding and Topology in Ternary Iridium Seleno–Stannides

2015

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The synthesis and physical properties of two new and one known Ir-Sn-Se compound are reported. Their crystal structures are elucidated with transmission electron microscopy and powder X-ray diffraction. IrSn0.45Se1.55 is a pyrite phase which consists of tilted corner-sharing IrX6 octahedra with randomly distributed (Sn-Se)(4-) and (Se-Se)(2-) dimers. Ir2Sn3Se3 is a known trigonally distorted skutterudite that consists of cooperatively tilted corner-sharing IrSn3Se3 octahedra with ordered (Sn-Se)2(4-) tetramers. Ir2SnSe5 is a layered, distorted β-MnO2 (pyrolusite) structure consisting of a double IrSe6 octrahedral row, corner sharing in the a direction and edge sharing in the b direction. This distorted pyrolusite contains (Se-Se)(2-) dimers and Se(2-) anions, and each double row is "capped" with a (Sn-Se)n polymeric chain. Resistivity, specific heat, and magnetization measurements show that all three have insulating and diamagnetic behavior, indicative of low-spin 5d(6) Ir(3+). Electronic structure calculations on Ir2Sn3Se3 show a single, spherical, nonspin-orbit split valence band and suggest that Ir2Sn3Se3 is topologically nontrivial under tensile strain due to inversion of Ir-d and Se-p states.

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Section: Resultssupporting

confidence: 89%

Section: Resultssupporting

confidence: 89%

Section: ■ Introductionsupporting

confidence: 85%

Section: Introductionmentioning

confidence: 97%

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Anion–Anion Bonding and Topology in Ternary Iridium Seleno–Stannides

2015

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“…Though some non-oxide iridium chalcogenides have been studied, they are primarily derivatives of the binary compounds IrS 2 , IrSe 2 , and IrTe 2 . [19][20][21][22] Some recent work has been done on stoichiometric ternary Ir-Sn-Se compounds, [23,24] though none have yet looked at other stoichiometric ternary Ir-Se-X compounds.…”

Section: Introductionmentioning

confidence: 99%

Structure, properties, and disorder in the new distorted-Hollandite PbIr4Se8

Trump

McQueen

2016

Journal of Solid State Chemistry

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The synthesis and physical properties of the new distorted-Hollandite PbIr 4 Se 8 are reported. Powder X-ray diffraction and transmission electron microscopy show that the structure consists of edge-and corner-sharing IrSe 6 octahedra, with one-dimensional channels occupied by Pb. The structure contains Se-Se anion-anion bonding, leading to an electron count of Pb 2+ (Ir 3+ ) 4 (Se 2 ) 2-(Se 2-) 6 , confirmed by bond-valence sums and diamagnetic behavior.Structural and heat capacity measurements demonstrate disorder on the Pb site, due to the combination of lonepair effects and the large size of the one-dimensional channels. Comparisons are made to known Hollandite and pseudo-Hollandite structures, which demonstrates that the anion-anion bonding in PbIr 4 Se 8 distorts its structure, to accommodate the Ir 3+ state. An electronic structure calculation indicates semiconductor character with a band gap of 0.76(11) eV.

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From3DIntermetallic Antiperovskites to2DHalf Antiperovskites

Weihrich

Köhler

Pielnhofer

et al. 2017

Encyclopedia of Inorganic and Bioinorganic Chemistry

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The concept of ordered half antiperovskites (HAP) derives A 2 M 3 X 2 structures formally from metal‐rich intermetallic antiperovskites AM 3 X such as MgNi 3 C. It was developed within the last decade in Regensburg accompanied by fascinating discoveries of other groups. It extends the idea known for oxide structures related to perovskite such as cuprate superconductors: therein, the 3D M‐O network is cut to 2D sheets, that is YBaCu 2 O 7‐d . By systematic formation of unoccupied sites 3D interlinked MO 6 octahedra in perovskites are cut to 2D substructures with CuO 4 and CuO 5 units. To the best of our knowledge, a similar scheme was not described for antiperovskites AM 3 X, where X and M sites of perovskites are exchanged. MgNi 3 C is taken subsequently as reference example. First reported by Hütter and Stadelmaier it became famous as noncuprate nonoxide superconductor. We show that MX 6 and XM 6 units in perovskites AMX 3 and APs AM 3 X can be cut to MX 3 and XM 3 units to form 2D structures. The situation compares to gray As and black P that are derived from a primitive α‐Po structure by cutting three of the six bonds. In both cases, interlinked 3D networks are cut to 2D structures. However, the ternary compounds introduce additional degrees of freedom by varying the electron count by composition that turns out important to design properties such as for example magnetism and thermoelectrics of superconductivity. Consequently, the HAP concept consists of a crystal structure part for compounds A 2 M 3 X 2 = AM 3/2 L 3/2 X with AP superstructures and an electronic structure part. In this review, we point out relations to antiperovskite AM 3 X crystal and electronic structures, the history of A 2 M 3 X 2 compounds, the HAP concept, important discoveries of HAP materials and novel investigations on synthesis, spintronics, thermoelectrics, superconductors, and topological properties. Advantages of the given conceptual view are pointed out for computer modeling, design, and prediction of structures and functions.

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Flux Synthesis and Crystal Structure Determination of the Colored Skutterudite Ir₂Sn₃Se₃

Cited by 5 publications

References 35 publications

Anion–Anion Bonding and Topology in Ternary Iridium Seleno–Stannides

Anion–Anion Bonding and Topology in Ternary Iridium Seleno–Stannides

Structure, properties, and disorder in the new distorted-Hollandite PbIr4Se8

From3DIntermetallic Antiperovskites to2DHalf Antiperovskites

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