Materials Data on Li3Nb by Materials Project

Abstract

Li3Nb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to eight equivalent Li and four equivalent Nb atoms to form distorted LiLi8Nb4 cuboctahedra that share corners with four equivalent NbLi12 cuboctahedra, corners with fourteen equivalent LiLi8Nb4 cuboctahedra, edges with six equivalent NbLi12 cuboctahedra, edges with twelve equivalent LiLi8Nb4 cuboctahedra, faces with four equivalent NbLi12 cuboctahedra, and faces with sixteen equivalent LiLi8Nb4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 2.80–2.89 Å. There are two shorter (2.81 Å) and two longer (2.87 Å) Li–Nb bond lengths. Nb is bonded to twelve equivalent Li atoms to form NbLi12 cuboctahedra that share corners with six equivalent NbLi12 cuboctahedra, corners with twelve equivalent LiLi8Nb4 cuboctahedra, edges with eighteen equivalent LiLi8Nb4 cuboctahedra, faces with eight equivalent NbLi12 cuboctahedra, and faces with twelve equivalent LiLi8Nb4 cuboctahedra.