Materials Data on AlPPt5 by Materials Project

Abstract

Pt5AlP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted water-like geometry to two equivalent Pt, two equivalent Al3+, and two equivalent P3- atoms. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Al bond lengths are 2.79 Å. Both Pt–P bond lengths are 2.46 Å. In the second Pt site, Pt is bonded to eight equivalent Pt and four equivalent Al3+ atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with four equivalent PtAl4Pt8 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. All Pt–Al bond lengths are 2.80 Å. Al3+ is bonded to twelve Pt atoms to form distorted AlPt12 cuboctahedra that share corners with four equivalent AlPt12 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. P3- is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.