Materials Data on TaCo3 by Materials Project

Abstract

Co3Ta crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to fifteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.64–2.83 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta and twelve Co atoms. All Ta–Ta bond lengths are 2.99 Å. There are a spread of Ta–Co bond distances ranging from 2.73–2.79 Å. In the third Ta site, Ta is bonded in a 10-coordinate geometry to three equivalent Ta and thirteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.64–2.96 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ta and nine Co atoms to form distorted CoTa3Co9 cuboctahedra that share corners with twelve CoTa4Co8 cuboctahedra, edges with six equivalent CoTa3Co9 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.75 Å. In the second Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve CoTa4Co8 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoTa3Co9 cuboctahedra. There are three shorter (2.35 Å) and three longer (2.39 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with eighteen CoTa3Co9 cuboctahedra, edges with six CoTa5Co7 cuboctahedra, and faces with eighteen CoTa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.77 Å. In the fourth Co site, Co is bonded to five Ta and seven Co atoms to form CoTa5Co7 cuboctahedra that share corners with eighteen CoTa3Co9 cuboctahedra, edges with six CoTa5Co7 cuboctahedra, and faces with eighteen CoTa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.29–2.70 Å. In the fifth Co site, Co is bonded in a 4-coordinate geometry to four Ta and twelve Co atoms.