Materials Data on TaCo3 by Materials Project

Abstract

Co3Ta is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc 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 CoTa4Co8 cuboctahedra, edges with eighteen CoTa4Co8 cuboctahedra, faces with eight equivalent TaCo12 cuboctahedra, and faces with twelve CoTa4Co8 cuboctahedra. There are six shorter (2.60 Å) and six longer (2.62 Å) Ta–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ta and eight equivalent Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six equivalent TaCo12 cuboctahedra, edges with twelve equivalent CoTa4Co8 cuboctahedra, faces with four equivalent TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 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 four equivalent Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six equivalent TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four equivalent TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.72 Å.