DOE OSTI2020
Nb2Ni3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, nine equivalent Ni, and three equivalent Ga atoms. There are one shorter (2.96 Å) and three longer (2.99 Å) Nb–Nb bond lengths. There are three shorter (2.77 Å) and six longer (2.87 Å) Nb–Ni bond lengths. All Nb–Ga bond lengths are 2.88 Å. Ni is bonded to six equivalent Nb, four equivalent Ni, and two equivalent Ga atoms to form NiNb6Ga2Ni4 cuboctahedra that share corners with four equivalent GaNb6Ni6 cuboctahedra, corners with fourteen equivalent NiNb6Ga2Ni4 cuboctahedra, edges with six equivalent NiNb6Ga2Ni4 cuboctahedra, faces with six equivalent GaNb6Ni6 cuboctahedra, and faces with twelve equivalent NiNb6Ga2Ni4 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.54 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.43 Å. Ga is bonded to six equivalent Nb and six equivalent Ni atoms to form GaNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb6Ga2Ni4 cuboctahedra, edges with six equivalent GaNb6Ni6 cuboctahedra, faces with two equivalent GaNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb6Ga2Ni4 cuboctahedra.