Materials Data on GaPt3 by Materials Project

Abstract

Pt3Ga crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Ga2+ atoms to form distorted PtGa4Pt8 cuboctahedra that share corners with twelve equivalent PtGa4Pt8 cuboctahedra, edges with eight equivalent GaPt12 cuboctahedra, faces with four equivalent GaPt12 cuboctahedra, and faces with six equivalent PtGa4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.82 Å. All Pt–Ga bond lengths are 2.77 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted water-like geometry to four equivalent Pt+0.67- and four equivalent Ga2+ atoms. There are two shorter (2.58 Å) and two longer (3.05 Å) Pt–Ga bond lengths. Ga2+ is bonded to twelve Pt+0.67- atoms to form distorted GaPt12 cuboctahedra that share corners with twelve equivalent GaPt12 cuboctahedra, edges with eight equivalent PtGa4Pt8 cuboctahedra, faces with four equivalent PtGa4Pt8 cuboctahedra, and faces with six equivalent GaPt12 cuboctahedra.