Materials Data on BaSi3Pt by Materials Project

Abstract

BaPtSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing BaSi12 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.31–3.42 Å. Pt2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are four shorter (2.47 Å) and one longer (2.58 Å) Pt–Si bond lengths. 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 Ba2+, one Pt2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.64 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Ba2+, two equivalent Pt2+, and two equivalent Si+1.33- atoms.