Materials Data on LiV2O5 by Materials Project

Abstract

LiV2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with four equivalent VO5 trigonal bipyramids, and edges with four equivalent VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.13–2.45 Å. V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with three equivalent VO5 trigonal bipyramids, edges with two equivalent LiO6 pentagonal pyramids, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+4.50+ atoms to form corner-sharing OLi2V2 tetrahedra.