Materials Data on Sm3Si11Pt23 by Materials Project

Abstract

Sm3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent Pt+1.83- atoms to form distorted corner-sharing SmPt8 cuboctahedra. All Sm–Pt bond lengths are 3.16 Å. There are four inequivalent Pt+1.83- sites. In the first Pt+1.83- site, Pt+1.83- is bonded in a distorted square co-planar geometry to four equivalent Si+3.27+ atoms. All Pt–Si bond lengths are 2.58 Å. In the second Pt+1.83- site, Pt+1.83- is bonded in a 5-coordinate geometry to two equivalent Sm2+ and three Si+3.27+ atoms. There are a spread of Pt–Si bond distances ranging from 2.44–2.47 Å. In the third Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of corner and edge-sharing PtSi4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of distorted corner and edge-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.52 Å. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt+1.83- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms.