Materials Data on SiSbPt by Materials Project

Abstract

PtSiSb is Hausmannite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Si4+ and three equivalent Sb2- atoms to form distorted PtSi3Sb3 octahedra that share corners with ten equivalent PtSi3Sb3 octahedra, corners with three equivalent SiSbPt3 tetrahedra, corners with three equivalent SbSiPt3 tetrahedra, and an edgeedge with one PtSi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Pt–Si bond distances ranging from 2.42–2.45 Å. There are a spread of Pt–Sb bond distances ranging from 2.73–2.75 Å. Si4+ is bonded to three equivalent Pt2- and one Sb2- atom to form distorted SiSbPt3 tetrahedra that share corners with three equivalent PtSi3Sb3 octahedra, corners with four equivalent SiSbPt3 tetrahedra, corners with nine equivalent SbSiPt3 tetrahedra, and an edgeedge with one SiSbPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 72–85°. The Si–Sb bond length is 2.63 Å. Sb2- is bonded to three equivalent Pt2- and one Si4+ atom to form SbSiPt3 tetrahedra that share corners with three equivalent PtSi3Sb3 octahedra, corners with six equivalent SbSiPt3 tetrahedra, and corners with nine equivalent SiSbPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 72–75°.