Materials Data on Ta5Al3C by Materials Project

Abstract

Ta5Al3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent C atoms. There are a spread of Ta–Al bond distances ranging from 2.76–3.01 Å. Both Ta–C bond lengths are 2.25 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to two equivalent Ta and six equivalent Al atoms. Both Ta–Ta bond lengths are 2.68 Å. All Ta–Al bond lengths are 2.72 Å. Al is bonded in a 9-coordinate geometry to nine Ta atoms. C is bonded to six equivalent Ta atoms to form face-sharing CTa6 octahedra.