DOE OSTI2020
Ni2VAl is Tetraauricupride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to four equivalent V and eight equivalent Ni atoms to form distorted VV4Ni8 cuboctahedra that share corners with four equivalent VV4Ni8 cuboctahedra, corners with sixteen equivalent NiAl4V4 cuboctahedra, edges with eight equivalent NiAl4V4 cuboctahedra, and faces with eight equivalent VV4Ni8 cuboctahedra. All V–V bond lengths are 2.65 Å. All V–Ni bond lengths are 2.59 Å. Ni is bonded to four equivalent V and four equivalent Al atoms to form distorted NiAl4V4 cuboctahedra that share corners with eight equivalent VV4Ni8 cuboctahedra, corners with eight equivalent NiAl4V4 cuboctahedra, edges with four equivalent VV4Ni8 cuboctahedra, edges with twelve equivalent NiAl4V4 cuboctahedra, and faces with six equivalent NiAl4V4 cuboctahedra. All Ni–Al bond lengths are 2.49 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.