Crystal and electronic structures of a new hexagonal silicide Sc38Co144Si97
Author ORCID Identifier
Chong Zheng: https://orcid.org/0000-0002-3681-305X
Journal of Solid State Chemistry
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.
Crystal structure, Electronic structure, Scandium, Silicides
Kotur, Bogdan; Babizhetskyy, Volodymyr; Smetana, Volodymyr; Zheng, Chong; and Mudring, Anja Verena, "Crystal and electronic structures of a new hexagonal silicide Sc38Co144Si97" (2022). NIU Bibliography. 22.
Department of Chemistry and Biochemistry