Materials Data on Ta5Ni by Materials Project
Ta5Ni 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 distorted trigonal non-coplanar geometry to six equivalent Ta and three equivalent Ni atoms. There are three shorter (2.77 Å) and three longer (3.06 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.60 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to twelve Ta and two equivalent Ni atoms. There are four shorter (3.14 Å) and four longer (3.16 Å) Ta–Ta bond lengths. Both Ta–Ni bond lengths are 3.07 Å. Ni is bonded to twelve Ta atoms to form distorted face-sharing NiTa12 cuboctahedra.
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