Materials Data on AlPt3 by Materials Project

Abstract

Pt3Al crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to eight equivalent Pt and four equivalent Al atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with twelve equivalent PtAl4Pt8 cuboctahedra, edges with eight equivalent AlPt12 cuboctahedra, faces with four equivalent AlPt12 cuboctahedra, and faces with six equivalent PtAl4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. All Pt–Al bond lengths are 2.76 Å. In the second Pt site, Pt is bonded in a 2-coordinate geometry to eight Pt and four equivalent Al atoms. All Pt–Pt bond lengths are 2.78 Å. There are two shorter (2.62 Å) and two longer (2.95 Å) Pt–Al bond lengths. Al is bonded to twelve Pt atoms to form AlPt12 cuboctahedra that share corners with twelve equivalent AlPt12 cuboctahedra, edges with eight equivalent PtAl4Pt8 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with six equivalent AlPt12 cuboctahedra.