Materials Data on GaPt3 by Materials Project

Abstract

Pt3Ga is Uranium Silicide-like structured and crystallizes in the tetragonal P4/mbm 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 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, edges with sixteen PtGa4Pt8 cuboctahedra, faces with four equivalent GaPt12 cuboctahedra, and faces with fourteen PtGa4Pt8 cuboctahedra. There are four shorter (2.79 Å) and four longer (2.80 Å) Pt–Pt bond lengths. There are two shorter (2.72 Å) and two longer (2.86 Å) Pt–Ga bond lengths. In the second 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, edges with sixteen equivalent PtGa4Pt8 cuboctahedra, faces with four equivalent GaPt12 cuboctahedra, and faces with fourteen PtGa4Pt8 cuboctahedra. All Pt–Ga bond lengths are 2.79 Å. Ga2+ is bonded to twelve Pt+0.67- atoms to form GaPt12 cuboctahedra that share corners with twelve equivalent GaPt12 cuboctahedra, edges with twenty-four PtGa4Pt8 cuboctahedra, faces with six equivalent GaPt12 cuboctahedra, and faces with twelve PtGa4Pt8 cuboctahedra.