Materials Data on Ta3Co3C by Materials Project
Ta3Co3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta is bonded in a 2-coordinate geometry to six Co and two equivalent C atoms. There are a spread of Ta–Co bond distances ranging from 2.75–2.83 Å. Both Ta–C bond lengths are 2.16 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to six equivalent Ta and six Co atoms. There are three shorter (2.42 Å) and three longer (2.52 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form CoTa6Co6 cuboctahedra that share edges with six equivalent CTa6 octahedra and faces with six equivalent CoTa6Co6 cuboctahedra. C is bonded to six equivalent Ta atoms to form CTa6 octahedra that share corners with six equivalent CTa6 octahedra and edges with six equivalent CoTa6Co6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°.