Materials Data on LiV2O5 by Materials Project

Abstract

LiV2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.49 Å. V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+4.50+ atoms to form corner-sharing OLi2V2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent V+4.50+ atoms.