Materials Data on BiPt3 by Materials Project

Abstract

Pt3Bi is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm 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 Bi2+ atoms to form PtBi4Pt8 cuboctahedra that share corners with twelve equivalent PtBi4Pt8 cuboctahedra, edges with eight equivalent BiPt12 cuboctahedra, edges with sixteen PtBi4Pt8 cuboctahedra, faces with four equivalent BiPt12 cuboctahedra, and faces with fourteen PtBi4Pt8 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.99 Å) Pt–Pt bond lengths. All Pt–Bi bond lengths are 2.99 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Bi2+ atoms to form distorted PtBi4Pt8 cuboctahedra that share corners with four equivalent PtBi4Pt8 cuboctahedra, corners with eight equivalent BiPt12 cuboctahedra, edges with twenty-four PtBi4Pt8 cuboctahedra, faces with six equivalent BiPt12 cuboctahedra, and faces with twelve PtBi4Pt8 cuboctahedra. All Pt–Bi bond lengths are 2.89 Å. Bi2+ is bonded to twelve Pt+0.67- atoms to form BiPt12 cuboctahedra that share corners with four equivalent BiPt12 cuboctahedra, corners with eight equivalent PtBi4Pt8 cuboctahedra, edges with eight equivalent BiPt12 cuboctahedra, edges with sixteen equivalent PtBi4Pt8 cuboctahedra, faces with four equivalent BiPt12 cuboctahedra, and faces with fourteen PtBi4Pt8 cuboctahedra.