Materials Data on Li3Nb by Materials Project
Li3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Nb atoms to form distorted LiLi8Nb4 cuboctahedra that share corners with twelve equivalent LiLi8Nb4 cuboctahedra, edges with eight equivalent LiLi8Nb4 cuboctahedra, edges with eight equivalent NbLi12 cuboctahedra, faces with four equivalent NbLi12 cuboctahedra, and faces with ten equivalent LiLi8Nb4 cuboctahedra. There are four shorter (2.75 Å) and four longer (3.03 Å) Li–Li bond lengths. All Li–Nb bond lengths are 3.03 Å. In the second Li site, Li is bonded in a square co-planar geometry to eight equivalent Li and four equivalent Nb atoms. All Li–Nb bond lengths are 2.75 Å. Nb is bonded to twelve Li atoms to form NbLi12 cuboctahedra that share corners with four equivalent NbLi12 cuboctahedra, edges with eight equivalent NbLi12 cuboctahedra, edges with sixteen equivalent LiLi8Nb4 cuboctahedra, faces with four equivalent NbLi12 cuboctahedra, and faces with eight equivalent LiLi8Nb4 cuboctahedra.