Materials Data on GaPPt5 by Materials Project

Abstract

Pt5GaP 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 2-coordinate geometry to seven Pt, two equivalent Ga3+, and two equivalent P3- atoms. There are a spread of Pt–Pt bond distances ranging from 2.80–2.90 Å. Both Pt–Ga bond lengths are 2.82 Å. Both Pt–P bond lengths are 2.45 Å. In the second Pt site, Pt is bonded to eight equivalent Pt and four equivalent Ga3+ atoms to form distorted PtGa4Pt8 cuboctahedra that share corners with four equivalent PtGa4Pt8 cuboctahedra, faces with four equivalent PtGa4Pt8 cuboctahedra, and faces with four equivalent GaPt12 cuboctahedra. All Pt–Ga bond lengths are 2.80 Å. Ga3+ is bonded to twelve Pt atoms to form GaPt12 cuboctahedra that share corners with four equivalent GaPt12 cuboctahedra, faces with four equivalent PtGa4Pt8 cuboctahedra, and faces with four equivalent GaPt12 cuboctahedra. P3- is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.