Materials Data on TaNi3 by Materials Project

Abstract

Ni3Ta is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta is bonded to six equivalent Ta and six equivalent Ni atoms to form distorted TaTa6Ni6 cuboctahedra that share corners with six equivalent TaTa6Ni6 cuboctahedra, corners with twelve equivalent NiNi12 cuboctahedra, edges with six equivalent TaTa6Ni6 cuboctahedra, edges with twelve equivalent NiTa3Ni9 cuboctahedra, faces with six equivalent TaTa6Ni6 cuboctahedra, and faces with fourteen NiNi12 cuboctahedra. All Ta–Ta bond lengths are 2.70 Å. All Ta–Ni bond lengths are 2.65 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent NiNi12 cuboctahedra, corners with twelve equivalent TaTa6Ni6 cuboctahedra, edges with eighteen NiNi12 cuboctahedra, faces with two equivalent TaTa6Ni6 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are six shorter (2.50 Å) and six longer (2.70 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to three equivalent Ta and nine Ni atoms to form distorted NiTa3Ni9 cuboctahedra that share corners with eighteen equivalent NiTa3Ni9 cuboctahedra, edges with six equivalent TaTa6Ni6 cuboctahedra, edges with twelve NiNi12 cuboctahedra, faces with six equivalent TaTa6Ni6 cuboctahedra, and faces with fourteen NiNi12 cuboctahedra. All Ni–Ni bond lengths are 2.70 Å.