Materials Data on Sc5Si4 by Materials Project

Abstract

Sc5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Sc–Si bond distances ranging from 2.73–2.91 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.25 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.67–2.81 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Sc and one Si atom. The Si–Si bond length is 2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Sc and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Sc atoms.