Materials Data on SiGe3 by Materials Project

Abstract

Ge3Si crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to eight Ge and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing GeSi4Ge8 cuboctahedra. There are four shorter (2.81 Å) and four longer (3.08 Å) Ge–Ge bond lengths. All Ge–Si bond lengths are 3.08 Å. In the second Ge site, Ge is bonded in a square co-planar geometry to eight equivalent Ge and four equivalent Si atoms. All Ge–Si bond lengths are 2.81 Å. Si is bonded in a square co-planar geometry to twelve Ge atoms.