Materials Data on NiPt by Materials Project

Abstract

PtNi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing PtNi6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Ni bond lengths are 2.63 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Ni2+ atoms to form distorted PtNi6Pt10 cuboctahedra that share corners with twelve PtNi6Pt6 cuboctahedra, edges with sixteen PtNi6Pt6 cuboctahedra, and faces with sixteen equivalent PtNi6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.72–5.44 Å. All Pt–Ni bond lengths are 2.63 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. In the second Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six Pt2- atoms. All Ni–Pt bond lengths are 2.63 Å. In the third Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six Pt2- atoms.