Materials Data on Ta3Ir by Materials Project

Abstract

Ta3Ir is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent Ir atoms to form a mixture of distorted edge, corner, and face-sharing TaTa4Ir4 tetrahedra. All Ta–Ta bond lengths are 2.81 Å. All Ta–Ir bond lengths are 2.81 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Ir atoms. All Ta–Ir bond lengths are 3.24 Å. Ir is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.