Crystal and electronic structures of a new hexagonal silicide Sc38Co144Si97

Sc38Co144Si97 was prepared from the elements by arc melting under argon and subsequent annealing at 800 ​°C for 350 ​h. Single-crystal X-ray diffraction reveals Sc38Co144Si97 to crystallize in a new hexagonal structure type: Pearson's symbol hP279, space group P63/m, a ​= ​33.624(7), c ​= ​3.63...

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Veröffentlicht in:Journal of solid state chemistry 2022-12, Vol.316, p.123586, Article 123586
Hauptverfasser: Kotur, Bogdan, Babizhetskyy, Volodymyr, Smetana, Volodymyr, Zheng, Chong, Mudring, Anja-Verena
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Sprache:eng
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Zusammenfassung:Sc38Co144Si97 was prepared from the elements by arc melting under argon and subsequent annealing at 800 ​°C for 350 ​h. Single-crystal X-ray diffraction reveals Sc38Co144Si97 to crystallize in a new hexagonal structure type: Pearson's symbol hP279, space group P63/m, a ​= ​33.624(7), c ​= ​3.639(1) Å. The crystal structure of Sc38Co144Si97 can be considered as a 2D intergrowth of three kinds of fragments of simpler structure types: hexagons and quadrilaterals with the arrangements of the Sc6Co30Si19-type and triangles with the arrangement of the Gd4Co13(Si, P)9-type. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The Extended Hückel (EH) calculation indicates that Co in Sc38Co144Si97 adopts close to a d10 configuration owing to the covalent interaction with Si. The Sc–Co and Sc–Si interactions are more ionic, and Co–Co and Co–Si bonds are more covalent interactions. [Display omitted] •The Sc-Co-Si system has been investigated at 800 ​°C•New ternary silicide Sc38Co144Si97 has been identified•The crystal structure of Sc38Co144Si97 has been established and characterized•The electronic structure and bonding patterns of Sc38Co144Si97 have been analyzed
ISSN:0022-4596
1095-726X
DOI:10.1016/j.jssc.2022.123586