DOE OSTI2020
Nb2Co3Ga 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 Co, and three equivalent Ga atoms. There are one shorter (2.93 Å) and three longer (2.98 Å) Nb–Nb bond lengths. There are three shorter (2.73 Å) and six longer (2.86 Å) Nb–Co bond lengths. All Nb–Ga bond lengths are 2.87 Å. Co is bonded to six equivalent Nb, four equivalent Co, and two equivalent Ga atoms to form CoNb6Ga2Co4 cuboctahedra that share corners with four equivalent GaNb6Co6 cuboctahedra, corners with fourteen equivalent CoNb6Ga2Co4 cuboctahedra, edges with six equivalent CoNb6Ga2Co4 cuboctahedra, faces with six equivalent GaNb6Co6 cuboctahedra, and faces with twelve equivalent CoNb6Ga2Co4 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.55 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.42 Å. Ga is bonded to six equivalent Nb and six equivalent Co atoms to form GaNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb6Ga2Co4 cuboctahedra, edges with six equivalent GaNb6Co6 cuboctahedra, faces with two equivalent GaNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb6Ga2Co4 cuboctahedra.