Materials Data on Li2V3O8 by Materials Project

Abstract

Li2V3O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (2.06 Å) Li–O bond length. There are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.64 Å) and four longer (2.00 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V+4.67+ atom.