Ni3Ta is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Ta(1) is bonded to six equivalent Ta(1) and six equivalent Ni(2) atoms to form distorted TaTa6Ni6 cuboctahedra that share corners with six equivalent Ta(1)Ta6Ni6 cuboctahedra, corners with twelve equivalent Ni(1)Ni12 cuboctahedra, edges with six equivalent Ta(1)Ta6Ni6 cuboctahedra, edges with twelve equivalent Ni(2)Ta3Ni9 cuboctahedra, faces with two equivalent Ni(1)Ni12 cuboctahedra, faces with six equivalent Ta(1)Ta6Ni6 cuboctahedra, and faces with twelve equivalent Ni(2)Ta3Ni9 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent Ni(1) and six equivalent Ni(2) atoms to form NiNi12 cuboctahedra that share corners with six equivalent Ni(1)Ni12 cuboctahedra, corners with twelve equivalent Ta(1)Ta6Ni6 cuboctahedra, edges with six equivalent Ni(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(2)Ta3Ni9 cuboctahedra, faces with two equivalent Ta(1)Ta6Ni6 cuboctahedra, faces with six equivalent Ni(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(2)Ta3Ni9 cuboctahedra. In the second Ni site, Ni(2) is bonded to three equivalent Ta(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form distorted NiTa3Ni9 cuboctahedra that share corners with eighteen equivalent Ni(2)Ta3Ni9 cuboctahedra, edges with six equivalent Ta(1)Ta6Ni6 cuboctahedra, edges with six equivalent Ni(1)Ni12 cuboctahedra, edges with six equivalent Ni(2)Ta3Ni9 cuboctahedra, faces with six equivalent Ta(1)Ta6Ni6 cuboctahedra, faces with six equivalent Ni(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(2)Ta3Ni9 cuboctahedra.
Ni3Ta is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Ta(1) is bonded to six equivalent Ta(1) and six equivalent Ni(2) atoms to form distorted TaTa6Ni6 cuboctahedra that share corners with six equivalent Ta(1)Ta6Ni6 cuboctahedra, corners with twelve equivalent Ni(1)Ni12 cuboctahedra, edges with six equivalent Ta(1)Ta6Ni6 cuboctahedra, edges with twelve equivalent Ni(2)Ta3Ni9 cuboctahedra, faces with two equivalent Ni(1)Ni12 cuboctahedra, faces with six equivalent Ta(1)Ta6Ni6 cuboctahedra, and faces with twelve equivalent Ni(2)Ta3Ni9 cuboctahedra. All Ta(1)-Ta(1) bond lengths are 2.70 Å. All Ta(1)-Ni(2) bond lengths are 2.65 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent Ni(1) and six equivalent Ni(2) atoms to form NiNi12 cuboctahedra that share corners with six equivalent Ni(1)Ni12 cuboctahedra, corners with twelve equivalent Ta(1)Ta6Ni6 cuboctahedra, edges with six equivalent Ni(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(2)Ta3Ni9 cuboctahedra, faces with two equivalent Ta(1)Ta6Ni6 cuboctahedra, faces with six equivalent Ni(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(2)Ta3Ni9 cuboctahedra. All Ni(1)-Ni(1) bond lengths are 2.70 Å. All Ni(1)-Ni(2) bond lengths are 2.50 Å. In the second Ni site, Ni(2) is bonded to three equivalent Ta(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form distorted NiTa3Ni9 cuboctahedra that share corners with eighteen equivalent Ni(2)Ta3Ni9 cuboctahedra, edges with six equivalent Ta(1)Ta6Ni6 cuboctahedra, edges with six equivalent Ni(1)Ni12 cuboctahedra, edges with six equivalent Ni(2)Ta3Ni9 cuboctahedra, faces with six equivalent Ta(1)Ta6Ni6 cuboctahedra, faces with six equivalent Ni(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(2)Ta3Ni9 cuboctahedra. All Ni(2)-Ni(2) bond lengths are 2.70 Å.