Materials Data on TaCo6Mo by Materials Project

Abstract

TaMoCo6 is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta is bonded to twelve Co atoms to form TaCo12 cuboctahedra that share corners with six equivalent TaCo12 cuboctahedra, corners with twelve equivalent CoTa2Co8Mo2 cuboctahedra, edges with eighteen CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with six equivalent MoCo12 cuboctahedra, and faces with twelve CoTa2Co8Mo2 cuboctahedra. There are six shorter (2.59 Å) and six longer (2.60 Å) Ta–Co bond lengths. Mo is bonded to twelve Co atoms to form MoCo12 cuboctahedra that share corners with six equivalent MoCo12 cuboctahedra, corners with twelve CoTa2Co8Mo2 cuboctahedra, edges with eighteen CoTa2Co8Mo2 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, faces with six equivalent TaCo12 cuboctahedra, and faces with twelve CoTa2Co8Mo2 cuboctahedra. There are six shorter (2.58 Å) and six longer (2.59 Å) Mo–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent MoCo12 cuboctahedra, corners with fourteen CoTa2Co8Mo2 cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four equivalent TaCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.72 Å. In the second Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent MoCo12 cuboctahedra, corners with fourteen CoTa2Co8Mo2 cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four equivalent TaCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the third Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen equivalent CoTa2Co8Mo2 cuboctahedra, edges with two equivalent TaCo12 cuboctahedra, edges with four equivalent MoCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.66 Å) Co–Co bond lengths.