Materials Data on Sc5Ge4 by Materials Project

Abstract

Sc5Ge4 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 in a 6-coordinate geometry to six Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.71–2.87 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.81–3.39 Å. In the third Sc site, Sc is bonded to six Ge atoms to form corner-sharing ScGe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sc–Ge bond distances ranging from 2.78–2.90 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Sc and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Sc and one Ge atom.