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| Ertürk, Emre |
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Smetana, V.
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Topics
Publications (9/9 displayed)
- 2022Four ternary silicides in the La-Ni-Si system: from polyanionic layers to frameworkscitations
- 2021Crystal and electronic structures of the new ternary silicide Sc12Co41.8Si30.2citations
- 2021Investigation in the ternary Ta-Ni-P systemcitations
- 2020Metamagnetic transition, magnetocaloric effect and electronic structure of the rare-earth anti-perovskite SnOEu3citations
- 2020Magnetic phase transitions in Eu(Co1-x Nix)2-y As2 single crystalscitations
- 2020Ferromagnetic cluster-glass phase in Ca(Co1-xIrx)2-yAs2 crystalscitations
- 2019Helical antiferromagnetic ordering in EuNi1.95As2 single crystalscitations
- 2019Non-Fermi-liquid types of behavior associated with a magnetic quantum critical point in Sr(Co1-xNix)2As2 single crystalscitations
- 2018Enhanced moments of Eu in single crystals of the metallic helical antiferromagnet EuCo2-yAs2citations
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article
Crystal and electronic structures of the new ternary silicide Sc12Co41.8Si30.2
Abstract
<p>Sc<sub>12</sub>Co<sub>41.8</sub>Si<sub>30.2</sub> was prepared from the elements by arc melting under argon and subsequent tempering at 800 °C for 350 h. Single-crystal X-ray diffraction reveals Sc<sub>12</sub>Co<sub>41.8</sub>Si<sub>30.2</sub> to crystallize in a new hexagonal structure type: Pearson's symbol (PS) hP168, space group P6/mmm, a = 17.291(1), c = 8.0293(8) Å. The crystal structure is formed of three types of atomic layers along the [001] direction – two flat at z = 0 and z = 0.5 and one corrugated at z = 0.16–0.33 and z = 0.67–0.84, shows a substantial degree of positional and occupational disorder and close structural relationships to a series of hexagonal structures with PS hP164–hP171. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The quantum chemical calculation indicates that the material features both two-center, two-electron localized bonding and multi-center multi-electron delocalized bonding.</p>