Materials Data on Ta2GaNi3 by Materials Project
Ta2Ni3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent Ni, and three equivalent Ga atoms. There are one shorter (2.96 Å) and three longer (2.98 Å) Ta–Ta bond lengths. There are three shorter (2.77 Å) and six longer (2.87 Å) Ta–Ni bond lengths. All Ta–Ga bond lengths are 2.87 Å. Ni is bonded to six equivalent Ta, four equivalent Ni, and two equivalent Ga atoms to form NiTa6Ga2Ni4 cuboctahedra that share corners with four equivalent GaTa6Ni6 cuboctahedra, corners with fourteen equivalent NiTa6Ga2Ni4 cuboctahedra, edges with six equivalent NiTa6Ga2Ni4 cuboctahedra, faces with six equivalent GaTa6Ni6 cuboctahedra, and faces with twelve equivalent NiTa6Ga2Ni4 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.43 Å. Ga is bonded to six equivalent Ta and six equivalent Ni atoms to form GaTa6Ni6 cuboctahedra that share corners with twelve equivalent NiTa6Ga2Ni4 cuboctahedra, edges with six equivalent GaTa6Ni6 cuboctahedra, faces with two equivalent GaTa6Ni6 cuboctahedra, and faces with eighteen equivalent NiTa6Ga2Ni4 cuboctahedra.