Materials Data on AlPt3 by Materials Project

Abstract

Pt3Al is Uranium Silicide-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to eight 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, edges with sixteen PtAl4Pt8 cuboctahedra, faces with four equivalent AlPt12 cuboctahedra, and faces with fourteen PtAl4Pt8 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.78 Å) Pt–Pt bond lengths. There are two shorter (2.71 Å) and two longer (2.85 Å) Pt–Al bond lengths. In the second 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, edges with sixteen equivalent PtAl4Pt8 cuboctahedra, faces with four equivalent AlPt12 cuboctahedra, and faces with fourteen PtAl4Pt8 cuboctahedra. All Pt–Al bond lengths are 2.77 Å. Al is bonded to twelve Pt atoms to form AlPt12 cuboctahedra that share corners with twelve equivalent AlPt12 cuboctahedra, edges with twenty-four PtAl4Pt8 cuboctahedra, faces with six equivalent AlPt12 cuboctahedra, and faces with twelve PtAl4Pt8 cuboctahedra.