Crystal and electronic structures of a new hexagonal silicide Sc38Co144Si97

Author ORCID Identifier

Chong Zheng: https://orcid.org/0000-0002-3681-305X

Publication Title

Journal of Solid State Chemistry

ISSN

00224596

E-ISSN

1095726X

Document Type

Article

Abstract

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.

Publication Date

12-1-2022

DOI

10.1016/j.jssc.2022.123586

Keywords

Crystal structure, Electronic structure, Scandium, Silicides

Department

Department of Chemistry and Biochemistry

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