Materials Data on CaSi3Pt by Materials Project

Abstract

CaPtSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing CaSi12 cuboctahedra. There are a spread of Ca–Si bond distances ranging from 3.15–3.36 Å. Pt2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.40 Å) and four longer (2.43 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 Ca2+, one Pt2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.55 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Ca2+, two equivalent Pt2+, and two equivalent Si+1.33- atoms.