Materials Data on SrSi3Au by Materials Project

Abstract

SrAuSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, corner, and face-sharing SrSi12 cuboctahedra. There are four shorter (3.28 Å) and eight longer (3.38 Å) Sr–Si bond lengths. Au2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. All Au–Si bond lengths are 2.54 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Au2+ atom. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Sr2+ and two equivalent Au2+ atoms.