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DOE OSTI2020

Materials Data on Co3Pt by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Pt by Materials Project

Co3Pt is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with twelve equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with two equivalent PtCo6Pt6 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are six shorter (2.46 Å) and six longer (2.64 Å) Co–Co bond lengths. In the second Co site, Co is bonded to nine Co and three equivalent Pt atoms to form CoCo9Pt3 cuboctahedra that share corners with eighteen equivalent CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with twelve CoCo12 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Co–Co bond lengths are 2.64 Å. All Co–Pt bond lengths are 2.69 Å. Pt is bonded to six equivalent Co and six equivalent Pt atoms to form PtCo6Pt6 cuboctahedra that share corners with six equivalent PtCo6Pt6 cuboctahedra, corners with twelve equivalent CoCo12 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with twelve equivalent CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Pt–Pt bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Pt by Materials Project

Co3Pt is beta-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Co sites. In the first Co site, Co is bonded to nine Co and three equivalent Pt atoms to form CoCo9Pt3 cuboctahedra that share corners with twelve equivalent CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with twelve CoCo9Pt3 cuboctahedra. There are three shorter (2.47 Å) and six longer (2.63 Å) Co–Co bond lengths. All Co–Pt bond lengths are 2.68 Å. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with six equivalent PtCo6Pt6 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo9Pt3 cuboctahedra, and faces with eighteen CoCo9Pt3 cuboctahedra. All Co–Co bond lengths are 2.63 Å. In the third Co site, Co is bonded to nine Co and three equivalent Pt atoms to form CoCo9Pt3 cuboctahedra that share corners with seventeen CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with sixteen CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with fifteen CoCo9Pt3 cuboctahedra. There are three shorter (2.47 Å) and six longer (2.63 Å) Co–Co bond lengths. All Co–Pt bond lengths are 2.68 Å. In the fourth Co site, Co is bonded to sixteen Co atoms to form CoCo16 cuboctahedra that share corners with six equivalent PtCo6Pt6 cuboctahedra, corners with sixteen CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo9Pt3 cuboctahedra, and faces with thirty-four CoCo9Pt3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–5.26 Å. In the fifth Co site, Co is bonded to nine Co and three equivalent Pt atoms to form CoCo9Pt3 cuboctahedra that share corners with seventeen CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with sixteen CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with fifteen CoCo9Pt3 cuboctahedra. All Co–Co bond lengths are 2.63 Å. All Co–Pt bond lengths are 2.68 Å. Pt is bonded to six equivalent Co and six equivalent Pt atoms to form PtCo6Pt6 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with six equivalent PtCo6Pt6 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with twelve equivalent CoCo9Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗