Materials Data on Co3Pt by Materials Project

Abstract

Co3Pt is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Pt atoms to form distorted CoCo8Pt4 cuboctahedra that share corners with four equivalent PtCo12 cuboctahedra, corners with fourteen CoCo8Pt4 cuboctahedra, edges with six equivalent PtCo12 cuboctahedra, edges with twelve CoCo8Pt4 cuboctahedra, faces with four equivalent PtCo12 cuboctahedra, and faces with sixteen CoCo8Pt4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.74 Å. All Co–Pt bond lengths are 2.61 Å. In the second Co site, Co is bonded to eight Co and four equivalent Pt atoms to form distorted CoCo8Pt4 cuboctahedra that share corners with four equivalent PtCo12 cuboctahedra, corners with fourteen CoCo8Pt4 cuboctahedra, edges with six equivalent PtCo12 cuboctahedra, edges with twelve CoCo8Pt4 cuboctahedra, faces with four equivalent PtCo12 cuboctahedra, and faces with sixteen CoCo8Pt4 cuboctahedra. All Co–Co bond lengths are 2.52 Å. All Co–Pt bond lengths are 2.61 Å. In the third Co site, Co is bonded to eight Co and four equivalent Pt atoms to form distorted CoCo8Pt4 cuboctahedra that share corners with four equivalent PtCo12 cuboctahedra, corners with fourteen CoCo8Pt4 cuboctahedra, edges with six equivalent PtCo12 cuboctahedra, edges with twelve CoCo8Pt4 cuboctahedra, faces with four equivalent PtCo12 cuboctahedra, and faces with sixteen CoCo8Pt4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.74 Å. All Co–Pt bond lengths are 2.61 Å. Pt is bonded to twelve Co atoms to form PtCo12 cuboctahedra that share corners with six equivalent PtCo12 cuboctahedra, corners with twelve CoCo8Pt4 cuboctahedra, edges with eighteen CoCo8Pt4 cuboctahedra, faces with eight equivalent PtCo12 cuboctahedra, and faces with twelve CoCo8Pt4 cuboctahedra.