Materials Data on Ta4Co2C by Materials Project

Abstract

Ta4Co2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Ta–Co bond lengths are 2.51 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four equivalent Co and two equivalent C atoms. There are two shorter (2.78 Å) and two longer (3.00 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.18 Å. Co is bonded in a 12-coordinate geometry to nine Ta and three equivalent Co atoms. All Co–Co bond lengths are 2.70 Å. C is bonded to six equivalent Ta atoms to form corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 39°.