Materials Data on Ba4Si20Au3 by Materials Project

Abstract

Ba4Au3Si20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.40- atoms. There are eight shorter (3.35 Å) and twelve longer (3.43 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Si+0.40- atoms. All Ba–Si bond lengths are 3.56 Å. Au is bonded in a tetrahedral geometry to four equivalent Si+0.40- atoms. All Au–Si bond lengths are 2.49 Å. There are two inequivalent Si+0.40- sites. In the first Si+0.40- site, Si+0.40- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.40- atoms. All Si–Si bond lengths are 2.41 Å. In the second Si+0.40- site, Si+0.40- is bonded in a distorted single-bond geometry to three Ba2+, one Au, and two equivalent Si+0.40- atoms.