Materials Data on Li3Nb by Materials Project

Li3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Nb atoms to form a mixture of distorted edge, corner, and face-sharing LiLi4Nb4 tetrahedra. All Li–Li bond lengths are 2.75 Å. All Li–Nb bond lengths are 2.75 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Nb atoms. All Li–Nb bond lengths are 3.18 Å. Nb is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.

三锂化铌(Li₃Nb) 具有α-三氟化铋型晶体结构，结晶于立方晶系Fm-3m空间群。该结构为三维晶体结构，存在两个不等价的锂位点。在第一个锂位点中，锂原子与四个等价的锂原子及四个等价的铌原子成键，形成畸变的边共享、角共享和面共享的LiLi₄Nb₄四面体，所有Li-Li键长均为2.75埃，所有Li-Nb键长均为2.75埃。在第二个锂位点中，锂原子采取八配位几何构型，与八个等价的锂原子及六个等价的铌原子成键，所有Li-Nb键长均为3.18埃。铌原子采取畸变体心立方几何构型，与十四个锂原子成键。