Materials Data on Sc5Si3 by Materials Project

Abstract

Sc5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to five equivalent Si4- atoms to form distorted ScSi5 trigonal bipyramids that share corners with eight equivalent ScSi6 octahedra, corners with eight equivalent ScSi5 trigonal bipyramids, edges with six equivalent ScSi5 trigonal bipyramids, and faces with four equivalent ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Sc–Si bond distances ranging from 2.72–3.16 Å. In the second Sc+2.40+ site, Sc+2.40+ is bonded to six equivalent Si4- atoms to form distorted ScSi6 octahedra that share corners with six equivalent ScSi6 octahedra, corners with twelve equivalent ScSi5 trigonal bipyramids, edges with three equivalent ScSi6 octahedra, faces with two equivalent ScSi6 octahedra, and faces with six equivalent ScSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. All Sc–Si bond lengths are 2.83 Å. Si4- is bonded in a 9-coordinate geometry to nine Sc+2.40+ atoms.