Materials Data on Sc3Si3Pt by Materials Project

Abstract

Sc3PtSi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to three equivalent Pt2- and seven Si+1.33- atoms. There are one shorter (3.04 Å) and two longer (3.10 Å) Sc–Pt bond lengths. There are a spread of Sc–Si bond distances ranging from 2.72–2.93 Å. In the second Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.85 Å. In the third Sc2+ site, Sc2+ is bonded in a 9-coordinate geometry to three equivalent Pt2- and six Si+1.33- atoms. There are two shorter (3.11 Å) and one longer (3.14 Å) Sc–Pt bond lengths. There are a spread of Sc–Si bond distances ranging from 2.75–2.90 Å. Pt2- is bonded in a 4-coordinate geometry to six Sc2+ and four Si+1.33- atoms. There are three shorter (2.42 Å) and one longer (2.58 Å) Pt–Si bond lengths. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sc2+, two equivalent Pt2-, and one Si+1.33- atom. The Si–Si bond length is 2.38 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sc2+, one Pt2-, and two Si+1.33- atoms. The Si–Si bond length is 2.43 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Sc2+, one Pt2-, and one Si+1.33- atom.